
csChFnd80/03062013462D

 56 61  0  0  0  0  0  0  0  0999 V2000
    5.2206   -9.7902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2206  -11.1902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4330  -11.8902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6454  -11.1902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6454   -9.7902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4330   -9.0902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4330   -7.6950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2248   -6.9975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6412   -6.9975    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4330  -13.2854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2206  -13.9853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2206  -15.3853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4330  -16.0853    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6454  -15.3853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6454  -13.9853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4330  -17.4805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6412  -18.1780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6412  -19.5780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8537  -20.2780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0661  -19.5780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0661  -18.1780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8537  -17.4780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4330  -20.2756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8495   -7.6950    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.0577   -6.9975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0577   -8.3926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6412   -8.3926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2701   -7.6975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4825   -6.9975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4825   -5.5976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2701   -4.8975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0577   -5.5976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2701   -3.5023    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   12.4826   -2.8023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0577   -2.8023    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   13.6908   -4.8999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.8990   -5.5976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.1072   -4.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3155   -5.5976    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   18.5237   -4.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7361   -5.5999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9486   -4.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9486   -3.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7361   -2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5237   -3.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8990   -6.9926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1072   -7.6902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1072   -9.0853    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.3155   -9.7829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8990   -9.7829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2206  -19.5756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0081  -20.2756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0081  -21.6756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2206  -22.3756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4330  -21.6756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7999  -22.3733    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  3 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 10  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
 18 23  1  0  0  0  0
  9 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 24 27  2  0  0  0  0
 25 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 25  1  0  0  0  0
 31 33  1  0  0  0  0
 30 36  1  0  0  0  0
 37 36  1  1  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 40  1  0  0  0  0
 37 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
 23 51  2  0  0  0  0
 51 52  1  0  0  0  0
 52 53  2  0  0  0  0
 53 54  1  0  0  0  0
 54 55  2  0  0  0  0
 55 23  1  0  0  0  0
 53 56  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
M  END
>  <Mol_ID> (1)
1

>  <Formula> (1)
C42H45ClN6O5S2

>  <MolWeight> (1)
813.4269

>  <Cat> (1)
S1002

>  <Name> (1)
ABT-737

>  <Synonyms> (1)
N/A

>  <Target> (1)
Bcl-2 

>  <Form> (1)
Free Base

>  <CAS> (1)
852808-04-9

>  <URL> (1)
http://www.selleckchem.com/products/ABT-737.html

$$$$
untitled.cdx
csChFnd80/03062013462D

 28 31  0  0  0  0  0  0  0  0999 V2000
    1.0404    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0404    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2528    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4653    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4653    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2528    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9618    4.1694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5694    4.3157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6735    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8859    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0984    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0984    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8859    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6735    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3066    4.8951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5148    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5148    2.8024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7231    4.8951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9313    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9313    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1437    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3562    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3562    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1437    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5644    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7231    2.1000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8953    5.2062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  1  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 20  1  0  0  0  0
 24 26  1  0  0  0  0
 21 27  1  0  0  0  0
  7 28  1  0  0  0  0
M  END
>  <Mol_ID> (2)
2

>  <Formula> (2)
C21H18FN5O

>  <MolWeight> (2)
375.3989232

>  <Cat> (2)
S1003

>  <Name> (2)
Linifanib (ABT-869)

>  <Synonyms> (2)
AL-39324

>  <Target> (2)
PDGFR, VEGFR

>  <Form> (2)
Free Base

>  <CAS> (2)
796967-16-3

>  <URL> (2)
http://www.selleckchem.com/products/ABT-869.html

$$$$
ABT-888(Veliparib).cdx
csChFnd80/03062013462D

 18 20  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    4.8927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    2.5326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9744    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7973    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1288    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1288    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7973    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3410    2.6431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  5  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 13  1  0  0  0  0
 13 18  1  0  0  0  0
 13 11  1  1  0  0  0
M  END
>  <Mol_ID> (3)
3

>  <Formula> (3)
C13H16N4O

>  <MolWeight> (3)
244.29234

>  <Cat> (3)
S1004

>  <Name> (3)
ABT-888 (Veliparib)

>  <Synonyms> (3)
N/A 

>  <Target> (3)
PARP 

>  <Form> (3)
Free Base

>  <CAS> (3)
912444-00-9

>  <URL> (3)
http://www.selleckchem.com/products/ABT-888.html

$$$$
untitled.cdx
csChFnd80/03062013462D

 28 31  0  0  0  0  0  0  0  0999 V2000
    3.4927    3.4611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1927    4.6735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4927    5.8859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0927    5.8859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3927    4.6735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0927    3.4611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3951    2.2528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0927    1.0446    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4878    1.0446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1903    2.2528    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.5854    2.2528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2854    1.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6854    1.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3854    2.2528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6854    3.4653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2854    3.4653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6222    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9012    0.5694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7548    1.9618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7916    2.8953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1185    2.4642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1553    3.3977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4867    2.9651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5271    3.9019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2361    5.2713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9046    5.7039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8642    4.7671    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  1 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 14 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
M  END
>  <Mol_ID> (4)
4

>  <Formula> (4)
C22H18N4OS

>  <MolWeight> (4)
386.46952

>  <Cat> (4)
S1005

>  <Name> (4)
Axitinib

>  <Synonyms> (4)
AG 013736

>  <Target> (4)
VEGFR, PDGFR, c-Kit

>  <Form> (4)
Free Base

>  <CAS> (4)
319460-85-0

>  <URL> (4)
http://www.selleckchem.com/products/Axitinib.html

$$$$
untitled.cdx
csChFnd80/03062013462D

 38 43  0  0  0  0  0  0  0  0999 V2000
    8.4660    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7364    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7364    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    2.7976    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   14.2329    8.3621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8406    8.5085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2711    7.2295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  6 11  1  0  0  0  0
  2 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 15  1  0  0  0  0
 18 21  1  0  0  0  0
 11 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 22  1  0  0  0  0
 10 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 29  1  0  0  0  0
 30 35  1  0  0  0  0
 33 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 34  1  0  0  0  0
M  END
>  <Mol_ID> (5)
5

>  <Formula> (5)
C27H32ClN5O5

>  <MolWeight> (5)
542.02648

>  <Cat> (5)
S1006

>  <Name> (5)
Saracatinib (AZD0530)

>  <Synonyms> (5)
N/A 

>  <Target> (5)
Src, Bcr-Abl

>  <Form> (5)
Free Base

>  <CAS> (5)
379231-04-6

>  <URL> (5)
http://www.selleckchem.com/products/AZD0530.html

$$$$
azd6244.cdx
csChFnd80/03062013462D

 27 29  0  0  0  0  0  0  0  0999 V2000
    4.8287    3.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8287    2.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    1.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    2.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    3.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    4.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4618    4.3133    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6700    3.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6700    2.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8825    1.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0949    2.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0949    3.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8825    4.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8825    5.7109    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   13.3031    1.5182    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    8.4618    1.5182    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7883    1.2790    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3577    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7501    0.1463    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4236    1.5690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    5.7109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8329    6.4085    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2494    6.4085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    5.7109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    6.4085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    5.7109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.4085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  8  1  0  0  0  0
 13 14  1  0  0  0  0
 11 15  1  0  0  0  0
  4 16  1  0  0  0  0
  2 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19  3  1  0  0  0  0
 17 20  1  0  0  0  0
  6 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
>  <Mol_ID> (6)
6

>  <Formula> (6)
C17H15BrClFN4O3

>  <MolWeight> (6)
457.6814032

>  <Cat> (6)
S1008

>  <Name> (6)
AZD6244 (Selumetinib)

>  <Synonyms> (6)
ARRY-142886 

>  <Target> (6)
MEK

>  <Form> (6)
Free Base

>  <CAS> (6)
606143-52-6

>  <URL> (6)
http://www.selleckchem.com/products/AZD6244.html

$$$$
untitled.cdx
csChFnd80/03062013462D

 40 44  0  0  0  0  0  0  0  0999 V2000
    3.6247    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3810    1.6601    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2039    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3810    3.9253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8122    5.2522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8786    6.2890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1768    5.5423    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3112    7.6205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3745    8.6609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0051    8.3698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5724    7.0383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5092    5.9979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6079    6.8691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9773    7.1602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4100    8.4917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4732    9.5321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1038    9.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6711    7.9095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9043   10.8589    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9708   11.8957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2690   11.1490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2025   10.1122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7001   12.4759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5671   10.4023    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5039    9.3619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8733    9.6529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3060   10.9844    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.3692   12.0248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9998   11.7338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6706   11.2745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5991    2.7927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 11  1  0  0  0  0
 12 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 18  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 29  1  0  0  0  0
 32 35  1  0  0  0  0
  2 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  2  0  0  0  0
 37 39  1  0  0  0  0
  8 40  2  0  0  0  0
M  END
>  <Mol_ID> (7)
7

>  <Formula> (7)
C31H33N5O4

>  <MolWeight> (7)
539.62482

>  <Cat> (7)
S1010

>  <Name> (7)
Nintedanib (BIBF 1120)

>  <Synonyms> (7)
N/A 

>  <Target> (7)
VEGFR, PDGFR, FGFR

>  <Form> (7)
Free Base

>  <CAS> (7)
656247-17-5

>  <URL> (7)
http://www.selleckchem.com/products/BIBF1120.html

$$$$
untitled.cdx
csChFnd80/03062013462D

 28 29  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    1.3927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    4.2024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2831    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4997    5.5976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7164    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7164    7.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4997    8.4073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    7.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9204    4.2000    0.0000 B   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 10 14  1  1  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 12 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 21 25  1  6  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
M  END
>  <Mol_ID> (8)
8

>  <Formula> (8)
C19H25BN4O4

>  <MolWeight> (8)
384.2372

>  <Cat> (8)
S1013

>  <Name> (8)
Bortezomib (Velcade)

>  <Synonyms> (8)
MG-341, PS-341

>  <Target> (8)
Proteasome

>  <Form> (8)
Free Base

>  <CAS> (8)
179324-69-7

>  <URL> (8)
http://www.selleckchem.com/products/Bortezomib.html

$$$$
Bosutinib (SKI-606).cdx
csChFnd80/03062013462D

 36 39  0  0  0  0  0  0  0  0999 V2000
    7.7000    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    2.4249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9000    3.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1000    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.8000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9000    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.2000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    6.0622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9000    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    4.8497    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8497    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    7.2746    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  1 10  1  0  0  0  0
  5 10  1  0  0  0  0
 11 12  3  0  0  0  0
  3 11  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 13 14  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 17 22  1  0  0  0  0
 20 23  1  0  0  0  0
 16 17  1  0  0  0  0
  8 13  1  0  0  0  0
 24 25  1  0  0  0  0
  7 24  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 27 32  2  0  0  0  0
 33 34  1  0  0  0  0
 31 33  1  0  0  0  0
 30 35  1  0  0  0  0
 28 36  1  0  0  0  0
 26 27  1  0  0  0  0
  4 26  1  0  0  0  0
M  END
>  <Mol_ID> (9)
9

>  <Formula> (9)
C26H29Cl2N5O3

>  <MolWeight> (9)
530.44616

>  <Cat> (9)
S1014

>  <Name> (9)
Bosutinib (SKI-606)

>  <Synonyms> (9)
N/A 

>  <Target> (9)
Src

>  <Form> (9)
Free Base

>  <CAS> (9)
380843-75-4

>  <URL> (9)
http://www.selleckchem.com/products/Bosutinib.html

$$$$
untitled.cdx
csChFnd80/03062013462D

 33 37  0  0  0  0  0  0  0  0999 V2000
    8.2695    3.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2695    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4819    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6944    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6944    3.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4819    4.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9068    1.6834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1193    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1193    3.7834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9068    4.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9068    5.8785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1150    6.5761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3275    5.8761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5399    6.5761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5399    7.9761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3275    8.6761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1150    7.9761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8714    6.1435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6943    7.2761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8714    8.4087    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.3275    4.4810    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   19.0894    7.2761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0613    4.4810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0613    1.6858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    3.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    1.6834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    2.2528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 14 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 15  1  0  0  0  0
 13 21  1  0  0  0  0
 19 22  1  0  0  0  0
  1 23  1  0  0  0  0
  2 24  1  0  0  0  0
 24 25  1  0  0  0  0
 23 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 29  1  0  0  0  0
M  END
>  <Mol_ID> (10)
10

>  <Formula> (10)
C25H27FN4O3

>  <MolWeight> (10)
450.5052832

>  <Cat> (10)
S1017

>  <Name> (10)
Cediranib (AZD2171)

>  <Synonyms> (10)
Recentin 

>  <Target> (10)
VEGFR, Flt

>  <Form> (10)
Free Base

>  <CAS> (10)
288383-20-0

>  <URL> (10)
http://www.selleckchem.com/products/Cediranib.html

$$$$
CI1040.cdx
csChFnd80/03062013462D

 25 27  0  0  0  0  0  0  0  0999 V2000
    1.2082    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5903    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1927    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    5.5903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.1927    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.0000    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    8.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    7.6879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    9.7806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    8.3879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    7.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0827    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3827    9.6027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
 15 16  1  0  0  0  0
 13 17  1  0  0  0  0
  5 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 23  1  0  0  0  0
M  END
>  <Mol_ID> (11)
11

>  <Formula> (11)
C17H14ClF2IN2O2

>  <MolWeight> (11)
478.6595364

>  <Cat> (11)
S1020

>  <Name> (11)
CI-1040 (PD184352)

>  <Synonyms> (11)
N/A 

>  <Target> (11)
MEK 

>  <Form> (11)
Free Base

>  <CAS> (11)
212631-79-3

>  <URL> (11)
http://www.selleckchem.com/products/CI-1040-(PD184352).html

$$$$
Dasatinib.cdx
csChFnd80/03062013462D

 33 36  0  0  0  0  0  0  0  0999 V2000
    8.5748    4.1976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5748    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7872    2.0976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9996    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9996    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7872    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2079    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2079    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4203    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6327    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.6327    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4203    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8410    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0492    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2574    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3666    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7872    6.2927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5790    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4326    8.3826    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0632    8.6737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3632    7.4613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3000    6.4209    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.9757    7.3154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1557    8.4441    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4083    6.0409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7682    8.2983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8939    9.3917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5098    9.1813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.8775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8743    6.7840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2584    6.9944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4020   10.6911    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.1296    5.9047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  7  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  2 16  1  0  0  0  0
  6 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 18  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 26  1  0  0  0  0
 27 32  1  0  0  0  0
 31 33  1  0  0  0  0
M  END
>  <Mol_ID> (12)
12

>  <Formula> (12)
C22H26ClN7O2S

>  <MolWeight> (12)
488.00554

>  <Cat> (12)
S1021

>  <Name> (12)
Dasatinib

>  <Synonyms> (12)
BMS-354825

>  <Target> (12)
Src, Bcr-Abl, c-Kit

>  <Form> (12)
Free Base

>  <CAS> (12)
302962-49-8

>  <URL> (12)
http://www.selleckchem.com/products/Dasatinib.html

$$$$
untitled.cdx
csChFnd80/03062013462D

 71 74  0  0  0  0  0  0  0  0999 V2000
    3.6331   14.1975    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331   12.7926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   12.0902    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0664   12.7926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664   14.1975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   14.8999    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4206   14.8975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082   14.1975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   16.2999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   16.9999    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   18.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   16.2999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   17.6999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   10.6901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    9.9901    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    8.5902    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2746   10.6901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.8901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.8901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    8.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.8901    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4870    9.9901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    8.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.4901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    7.8901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    8.5902    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1244    6.4901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    7.8901    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3368    9.9901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    6.4901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    5.7901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.8901    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    9.9901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.4901    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.8901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.4901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.7901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.2901    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.7901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.4901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.3901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.6901    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    3.6901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.3901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.2901    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    5.0902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.2901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.6901    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    1.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.3901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.0902    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.6901    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9119    4.3901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.2901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    3.6901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    5.7901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.3901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    3.6901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    4.3901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    3.6901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    4.3901    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.3990    3.6901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    5.7901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    6.4901    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.9741    7.8901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    5.7901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9640    8.8801    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  1  0  0  0
  7  8  1  0  0  0  0
  6  9  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
  3 14  1  1  0  0  0
 14 15  1  0  0  0  0
 16 15  1  6  0  0  0
 15 17  1  1  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  1  0  0  0
 23 25  2  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  1  0  0  0
 28 30  1  6  0  0  0
 30 31  1  0  0  0  0
 19 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
 33 35  1  0  0  0  0
 33 36  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 36  1  0  0  0  0
 33 40  1  6  0  0  0
 36 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  2  0  0  0  0
 44 46  1  0  0  0  0
 44 47  1  0  0  0  0
 44 48  1  1  0  0  0
 47 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 46  1  0  0  0  0
 47 52  1  1  0  0  0
 51 53  1  0  0  0  0
 51 54  1  1  0  0  0
 53 55  1  0  0  0  0
 55 56  1  0  0  0  0
 55 57  1  1  0  0  0
 57 58  1  0  0  0  0
 56 59  2  0  0  0  0
 56 60  1  0  0  0  0
 59 61  1  0  0  0  0
 61 62  2  0  0  0  0
 62 63  1  0  0  0  0
 63 64  2  0  0  0  0
 64 65  1  0  0  0  0
 65 66  1  6  0  0  0
 65 67  1  0  0  0  0
 67 68  1  0  0  0  0
 68 69  1  0  0  0  0
 68 70  1  1  0  0  0
 28 69  1  0  0  0  0
 69 71  2  0  0  0  0
M  END
>  <Mol_ID> (13)
13

>  <Formula> (13)
C53H84NO14P

>  <MolWeight> (13)
990.206121

>  <Cat> (13)
S1022

>  <Name> (13)
Deforolimus (MK-8669) 

>  <Synonyms> (13)
AP23573, MK-8669

>  <Target> (13)
mTOR

>  <Form> (13)
Free Base

>  <CAS> (13)
572924-54-0

>  <URL> (13)
http://www.selleckchem.com/products/Deforolimus.html

$$$$

csChFnd80/03062013462D

 29 33  0  0  0  0  0  0  0  0999 V2000
    2.7999   -8.4932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7999   -9.8931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0122  -10.5931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2247   -9.8931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2247   -8.4932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0122   -7.7932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4371   -7.7932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4371   -6.3932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2247   -5.6932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0122   -6.3932    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2247   -4.2981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6453   -8.4908    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6453   -5.6956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9242   -6.2651    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8610   -5.2247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1610   -4.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7917   -4.3033    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2610   -5.2247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9610   -4.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2610   -2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8610   -2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3560   -4.0122    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.0560   -5.2247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4560   -5.2247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1560   -4.0122    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.4560   -2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0560   -2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5512   -4.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4329  -10.5907    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  6  1  0  0  0  0
  9 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 13  2  0  0  0  0
 15 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 22  1  0  0  0  0
 25 28  1  0  0  0  0
  4 29  1  0  0  0  0
M  END
>  <Mol_ID> (14)
14

>  <Formula> (14)
C21H21FN6O

>  <MolWeight> (14)
392.4294432

>  <Cat> (14)
S1018

>  <Name> (14)
Dovitinib (TKI-258, CHIR-258)

>  <Synonyms> (14)
N/A

>  <Target> (14)
c-Kit, FGFR, Flt, VEGFR, PDGFR 

>  <Form> (14)
Free base

>  <CAS> (14)
405169-16-6

>  <URL> (14)
http://www.selleckchem.com/products/CHIR-258.html

$$$$
untitled.cdx
csChFnd80/03062013462D

 31 34  0  0  0  0  0  0  0  0999 V2000
    8.4660    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    4.8927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    6.9927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7364    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7364    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9446    2.7976    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   16.9446    0.0024    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    6.9903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 16 18  1  0  0  0  0
 15 19  1  0  0  0  0
  1 20  1  0  0  0  0
 20 21  1  0  0  0  0
  2 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 26  1  0  0  0  0
M  END
>  <Mol_ID> (15)
15

>  <Formula> (15)
C22H24ClFN4O3

>  <MolWeight> (15)
446.9023632

>  <Cat> (15)
S1025

>  <Name> (15)
Gefitinib (ZD1839)

>  <Synonyms> (15)
N/A

>  <Target> (15)
EGFR

>  <Form> (15)
Free Base

>  <CAS> (15)
184475-35-2

>  <URL> (15)
http://www.selleckchem.com/products/Gefitinib.html

$$$$
Lapatinib Ditosylate.cdx
csChFnd80/03062013462D

 62 66  0  0  0  0  0  0  0  0999 V2000
   10.0945   13.1833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0945   11.7833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3069   11.0833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5194   11.7833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5194   13.1833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3069   13.8833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7318   11.0833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9442   11.7833    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.9442   13.1833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7318   13.8833    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7318    9.6882    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.9400    8.9906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9400    7.5906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1525    6.8906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3649    7.5906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3649    8.9906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1525    9.6906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5731    9.6882    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   18.5731    6.8931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.7856    7.5931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9980    6.8931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9980    5.4931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2104    4.7931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4229    5.4931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4229    6.8931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2104    7.5931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6311    7.5906    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.8863   11.0858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6073   11.6552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6705   10.6148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3705    9.4024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7399    9.6934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2830   10.7606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4630    9.6319    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0755    9.7778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2296    8.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8459    8.8461    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3080   10.1334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.7366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6917    9.9556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6263    4.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4145    4.2524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2027    4.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2027    6.3514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4145    7.0510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6263    6.3514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4145    2.8531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4145    8.4503    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.4145    9.8496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8138    8.4503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0152    8.4503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4284    4.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2166    4.2524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0048    4.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0048    6.3514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2166    7.0510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4284    6.3514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2166    2.8531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2166    8.4503    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.2166    9.8496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6159    8.4503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8173    8.4503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 16 18  1  0  0  0  0
 15 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 21  1  0  0  0  0
 25 27  1  0  0  0  0
  2 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 28  2  0  0  0  0
 30 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 37 40  2  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 46 41  1  0  0  0  0
 42 47  1  0  0  0  0
 45 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  2  0  0  0  0
 48 51  2  0  0  0  0
 52 53  2  0  0  0  0
 53 54  1  0  0  0  0
 54 55  2  0  0  0  0
 55 56  1  0  0  0  0
 56 57  2  0  0  0  0
 57 52  1  0  0  0  0
 53 58  1  0  0  0  0
 56 59  1  0  0  0  0
 59 60  1  0  0  0  0
 59 61  2  0  0  0  0
 59 62  2  0  0  0  0
M  END
>  <Mol_ID> (16)
17

>  <Formula> (16)
C43H42ClFN4O10S3

>  <MolWeight> (16)
925.4607832

>  <Cat> (16)
S1028

>  <Name> (16)
Lapatinib (GW-572016) Ditosylate

>  <Synonyms> (16)
GW-57201

>  <Target> (16)
EGFR, HER2

>  <Form> (16)
Ditosylat

>  <CAS> (16)
388082-77-7

>  <URL> (16)
http://www.selleckchem.com/products/Lapatinib-Ditosylate.html

$$$$
untitled.cdx
csChFnd80/03062013462D

 19 21  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    1.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    2.7951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    3.9278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9744    2.7951    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.6744    1.5827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0744    1.5827    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7744    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0744    4.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6744    4.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9768    0.3745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1695    2.7951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1875    5.2546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 10  1  0  0  0  0
 11 16  2  0  0  0  0
 13 17  2  0  0  0  0
  9 18  2  0  0  0  0
  3 19  1  0  0  0  0
M  END
>  <Mol_ID> (17)
18

>  <Formula> (17)
C13H13N3O3

>  <MolWeight> (17)
259.26062

>  <Cat> (17)
S1029

>  <Name> (17)
Lenalidomide (CC-5013)

>  <Synonyms> (17)
CC-5013

>  <Target> (17)
TNF-alpha

>  <Form> (17)
Free Base

>  <CAS> (17)
191732-72-6

>  <URL> (17)
http://www.selleckchem.com/products/Lenalidomide.html

$$$$
untitled.cdx
csChFnd80/03062013462D

 26 28  0  0  0  0  0  0  0  0999 V2000
   10.0589    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0589    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2714    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4838    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4838    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2714    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8507    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6425    3.4927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4342    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2260    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0178    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8714    5.5826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5020    5.8737    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8020    4.6613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7388    3.6209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9082    6.5161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4326    4.3702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    1.9983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3062    2.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6920    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9002    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1085    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1085    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3167    2.0927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.5249    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 11  1  0  0  0  0
 12 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
  4 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
>  <Mol_ID> (18)
19

>  <Formula> (18)
C21H23N3O2

>  <MolWeight> (18)
349.42622

>  <Cat> (18)
S1030

>  <Name> (18)
Panobinostat (LBH589)

>  <Synonyms> (18)
N/A 

>  <Target> (18)
HDAC 

>  <Form> (18)
Free Base

>  <CAS> (18)
404950-80-7

>  <URL> (18)
http://www.selleckchem.com/products/LBH-589.html

$$$$
Motesanib Diphosphate(AMG-706).cdx
csChFnd80/03062013462D

 38 39  0  0  0  0  0  0  0  0999 V2000
    0.0000    7.2771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.8771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.1771    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.8771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.2771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.9771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.3722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207   10.0698    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207   11.4649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331   12.1649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331   13.5649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207   14.2649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082   13.5649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082   12.1649    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413   11.4674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413   10.0722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496   12.1649    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578   11.4674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578   10.0674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    9.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826   10.0674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826   11.4674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702   12.1674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0141    9.6347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8370   10.7674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0141   11.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3921    9.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0276    8.6482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2946    7.1311    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    6.8960    7.1311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2946    8.5297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6932    7.1311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2946    5.7325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0947    7.1311    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.6961    7.1311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0947    8.5297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4933    7.1311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0947    5.7325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 18  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 22  1  0  0  0  0
 24 27  1  0  0  0  0
 24 28  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 29 32  1  0  0  0  0
 29 33  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
 34 37  1  0  0  0  0
 34 38  1  0  0  0  0
M  END
>  <Mol_ID> (19)
20

>  <Formula> (19)
C22H29N5O9P2

>  <MolWeight> (19)
569.441282

>  <Cat> (19)
S1032

>  <Name> (19)
Motesanib Diphosphate (AMG-706)

>  <Synonyms> (19)
AMG-706

>  <Target> (19)
VEGFR, PDGFR, c-Kit

>  <Form> (19)
Diphosphate

>  <CAS> (19)
857876-30-3

>  <URL> (19)
http://www.selleckchem.com/products/Motesanib-Diphosphate.html

$$$$
untitled.cdx
csChFnd80/03062013462D

 39 43  0  0  0  0  0  0  0  0999 V2000
   10.8610    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8610    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0735    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2859    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2859    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0735    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4941    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.4941    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7023    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7023    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9148    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1272    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1272    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9148    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.3354    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5479    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7603    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.7603    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5479    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3354    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6528    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6528    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4446    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2363    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2363    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0239    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8115    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8115    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0239    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0239    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6239    6.2927    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0239    7.6927    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.4239    6.2927    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6032    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3243    2.6694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3875    1.6290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0875    0.4166    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4569    0.7077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  4  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
  1 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 24  1  0  0  0  0
 26 30  1  0  0  0  0
 28 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 34  1  0  0  0  0
 36 39  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
M  END
>  <Mol_ID> (20)
21

>  <Formula> (20)
C28H22F3N7O

>  <MolWeight> (20)
529.5157896

>  <Cat> (20)
S1033

>  <Name> (20)
Nilotinib (AMN-107)

>  <Synonyms> (20)
Tasigna 

>  <Target> (20)
Bcr-Abl

>  <Form> (20)
Free Base

>  <CAS> (20)
641571-10-0

>  <URL> (20)
http://www.selleckchem.com/products/Nilotinib.html

$$$$
untitled.cdx
csChFnd80/03062013462D

 32 34  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.2274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.8274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.1274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.8274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.2274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.9274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.7322    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.0347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0347    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    1.4298    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.9250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0495    4.2274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0495    2.8274    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.1274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.8274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.2274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.9274    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    4.9250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    4.2274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    6.3201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    2.8274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    2.1274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    4.2274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    4.9274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6472    2.3948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4701    3.5274    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.6472    4.6600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    2.8274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8653    3.5274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0783    1.0679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7533    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
  5 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 24 25  1  0  0  0  0
 25 20  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 24  2  0  0  0  0
 24 29  1  0  0  0  0
 23 29  1  0  0  0  0
 29 26  2  0  0  0  0
 27 30  1  0  0  0  0
 26 31  1  0  0  0  0
M  END
>  <Mol_ID> (21)
22

>  <Formula> (21)
C21H24ClN7O2S

>  <MolWeight> (21)
473.97896

>  <Cat> (21)
S1035

>  <Name> (21)
Pazopanib HCl

>  <Synonyms> (21)
GW786034

>  <Target> (21)
VEGFR, PDGFR, c-Kit

>  <Form> (21)
Hydrochloride

>  <CAS> (21)
635702-64-6

>  <URL> (21)
http://www.selleckchem.com/products/Pazopanib-Hydrochloride.html

$$$$
untitled.cdx
csChFnd80/03062013462D

 26 27  0  0  0  0  0  0  0  0999 V2000
    6.0579    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0579    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4913    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4913    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.6097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.7037    1.4024    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.7037    4.2073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9161    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9161    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3494    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3494    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    4.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    5.6097    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.5619    1.4024    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.3097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3097    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6097    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    4.2098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
 16 17  1  0  0  0  0
 14 18  1  0  0  0  0
  7 19  2  0  0  0  0
  7 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  6  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
>  <Mol_ID> (22)
23

>  <Formula> (22)
C16H14F3IN2O4

>  <MolWeight> (22)
482.1930396

>  <Cat> (22)
S1036

>  <Name> (22)
PD0325901

>  <Synonyms> (22)
N/A

>  <Target> (22)
MEK 

>  <Form> (22)
Free Base

>  <CAS> (22)
391210-10-9

>  <URL> (22)
http://www.selleckchem.com/products/PD-0325901.html

$$$$
Dimesna.cdx
csChFnd80/03062013462D

 16 13  0  0  0  0  0  0  0  0999 V2000
    2.4249    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    1.4024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.0664    2.1024    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    1.4024    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.4913    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7037    1.4024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9161    2.1024    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.1286    1.4024    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   10.9161    3.5024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9161    0.7024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8904    1.7512    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    5.4904    1.7512    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  1  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  2  0  0  0  0
  1 13  2  0  0  0  0
  1 14  2  0  0  0  0
M  END
>  <Mol_ID> (23)
24

>  <Formula> (23)
C4H8Na2O6S4

>  <MolWeight> (23)
326.34226

>  <Cat> (23)
S1201

>  <Name> (23)
Dimesna

>  <Synonyms> (23)
BNP7787, Tavocept, BioNumerik

>  <Target> (23)
Others

>  <Form> (23)
Disodium salt

>  <CAS> (23)
16208-51-8

>  <URL> (23)
http://www.selleckchem.com/products/Dimesna.html

$$$$
AR-42.cdx
csChFnd80/03062013462D

 23 24  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8413    2.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.0927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    2.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    2.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    4.8879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    4.1903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    6.2830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    4.8879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  1  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  1  0  0  0  0
M  END
>  <Mol_ID> (24)
25

>  <Formula> (24)
C18H20N2O3

>  <MolWeight> (24)
312.363

>  <Cat> (24)
S2244

>  <Name> (24)
AR-42 (HDAC-42)

>  <Synonyms> (24)
OSU-HDAC42

>  <Target> (24)
HDAC 

>  <Form> (24)
Free Base

>  <CAS> (24)
935881-37-1

>  <URL> (24)
http://www.selleckchem.com/products/AR-42-HDAC-42.html

$$$$
1.cdx
csChFnd80/03062013462D

 26 30  0  0  0  0  0  0  0  0999 V2000
    4.1161    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1161    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3286    2.0976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5410    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5410    4.1976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3286    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3286    6.2927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7847    4.6302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9618    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7847    2.3649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5694    3.3512    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    0.9396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2152    1.0860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7492    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7492    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9617    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1741    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1741    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9617    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3823    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5410    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5410    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3286    9.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1161    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1161    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  1  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  2  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 10  1  0  0  0  0
  4 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 19 21  1  0  0  0  0
  7 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26  7  1  0  0  0  0
M  END
>  <Mol_ID> (25)
26

>  <Formula> (25)
C19H16N4O3

>  <MolWeight> (25)
348.35534

>  <Cat> (25)
S1038

>  <Name> (25)
PI-103

>  <Synonyms> (25)
N/A

>  <Target> (25)
DNA-PK, PI3K, mTOR

>  <Form> (25)
Free Base

>  <CAS> (25)
371935-74-9

>  <URL> (25)
http://www.selleckchem.com/products/PI-103.html

$$$$
RAPAMYCIN.cdx
csChFnd80/03062013462D

 65 68  0  0  0  0  0  0  0  0999 V2000
    3.0668   14.6292    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3668   13.4168    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0668   12.2043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4668   12.2043    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1668   13.4168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4668   14.6292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3693   15.8374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9717   13.4168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2741   14.6250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1644   10.9961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5644   10.9961    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2620    9.7879    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2620   12.2043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744   10.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    9.7879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951   10.4854    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2620    8.3879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    8.3879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    9.7854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951   11.8806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    8.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    7.6854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3158    7.6879    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0538    7.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    8.3879    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0538    6.2951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    9.7879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331   10.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    9.7879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    7.6879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    5.5951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.4927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2082    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    3.4927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.0927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2578    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8825    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0907    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2989    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6512    1.7304    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.4137    2.9045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5327    3.9925    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.2256    3.4908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5327    5.3925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3244    6.0901    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.5221    8.3887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1181    5.3892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9080    6.0835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7409    6.0901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1512    0.4279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    3.4879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  6  0  0  0
  2  8  1  1  0  0  0
  8  9  1  0  0  0  0
  4 10  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  1  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 12 17  1  6  0  0  0
 15 18  2  0  0  0  0
 16 19  1  0  0  0  0
 16 20  1  6  0  0  0
 19 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 17 24  1  0  0  0  0
 25 24  1  1  0  0  0
 24 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 25  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
 33 35  1  0  0  0  0
 33 36  2  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 35  1  0  0  0  0
 35 42  1  1  0  0  0
 37 43  1  1  0  0  0
 40 44  1  6  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 46 49  1  0  0  0  0
 48 50  2  0  0  0  0
 50 51  1  0  0  0  0
 51 52  2  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  1  0  0  0
 55 57  1  0  0  0  0
 57 58  1  0  0  0  0
 23 58  1  0  0  0  0
 23 59  1  1  0  0  0
 58 60  1  6  0  0  0
 60 61  1  0  0  0  0
 57 62  2  0  0  0  0
 53 63  1  6  0  0  0
 45 64  1  6  0  0  0
 64 65  1  0  0  0  0
M  END
>  <Mol_ID> (26)
27

>  <Formula> (26)
C51H79NO13

>  <MolWeight> (26)
914.17186

>  <Cat> (26)
S1039

>  <Name> (26)
Rapamycin (Sirolimus)

>  <Synonyms> (26)
N/A 

>  <Target> (26)
mTOR 

>  <Form> (26)
Free Base

>  <CAS> (26)
53123-88-9

>  <URL> (26)
http://www.selleckchem.com/products/Rapamycin.html

$$$$

csChFnd80/03062013462D

 43 45  0  0  0  0  0  0  0  0999 V2000
    4.0081   -6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0081   -7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2206   -8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4330   -7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4330   -6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2206   -5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7999   -5.5975    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.2206   -4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8206   -4.1999    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.2206   -2.7999    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.6206   -4.1999    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.6412   -8.3927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8495   -7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0577   -8.3927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8495   -6.2999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2659   -7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4783   -8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6908   -7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6908   -6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4783   -5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2659   -6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8990   -5.5975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1072   -6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1072   -7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3197   -8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5321   -7.6951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.5321   -6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3197   -5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7403   -5.5975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9486   -6.2951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.7403   -4.2024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.1568   -5.5975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1112  -13.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3236  -13.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3236  -11.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1112  -11.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8988  -11.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8988  -13.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5319  -11.1975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6905  -13.9927    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.4781  -14.6927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9930  -12.7844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3905  -15.2051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  6  8  1  0  0  0  0
  4 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 30 32  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 33  1  0  0  0  0
 35 39  1  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  2  0  0  0  0
 40 43  2  0  0  0  0
M  END
>  <Mol_ID> (27)
28

>  <Formula> (27)
C28H24ClF3N4O6S

>  <MolWeight> (27)
637.0265696

>  <Cat> (27)
S1040

>  <Name> (27)
Sorafenib Tosylate

>  <Synonyms> (27)
Bay 43-9006 

>  <Target> (27)
VEGFR, PDGFR, Raf

>  <Form> (27)
Tosylate

>  <CAS> (27)
475207-59-1

>  <URL> (27)
http://www.selleckchem.com/products/Sorafenib-Tosylate.html

$$$$
untitled.cdx
csChFnd80/03062013462D

 19 21  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.9630    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.5630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.8630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.5630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.9630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.6630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.8654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7794    2.4731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1488    2.1820    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.8488    3.3944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9121    4.4349    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2363    3.5403    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0564    2.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4870    1.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3099    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7022    0.1463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2716    1.4253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4487    2.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6591    1.5711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  7  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 17 19  1  0  0  0  0
M  END
>  <Mol_ID> (28)
29

>  <Formula> (28)
C15H13N3S

>  <MolWeight> (28)
267.34882

>  <Cat> (28)
S1041

>  <Name> (28)
STF-62247

>  <Synonyms> (28)
N/A

>  <Target> (28)
Others

>  <Form> (28)
Free Base

>  <CAS> (28)
315702-99-9

>  <URL> (28)
http://www.selleckchem.com/products/STF-62247.html

$$$$
vorinostat.cdx
csChFnd80/03062013462D

 19 19  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.7049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3158    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3158    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7364    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
M  END
>  <Mol_ID> (29)
31

>  <Formula> (29)
C14H20N2O3

>  <MolWeight> (29)
264.3202

>  <Cat> (29)
S1047

>  <Name> (29)
Vorinostat (SAHA, MK0683)

>  <Synonyms> (29)
SAHA, MK0683, suberoylanilide hydroxamic acid

>  <Target> (29)
HDAC

>  <Form> (29)
Free Base

>  <CAS> (29)
149647-78-9

>  <URL> (29)
http://www.selleckchem.com/products/Vorinostat-(SAHA).html

$$$$
untitled.cdx
csChFnd80/03062013462D

 33 37  0  0  0  0  0  0  0  0999 V2000
    5.9377    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9377    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1502    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3626    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3626    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1502    8.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7253    8.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5750    8.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.1502    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7875    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7875    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9999    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2124    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9999    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9377    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9377    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1502    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3626    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3626    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5129    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1606    8.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3981    6.8882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2791    5.8002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5861    6.3019    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1502    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4248    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.4248    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2124    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6372    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6272    2.5101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9895    3.8623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.8149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  5  8  1  0  0  0  0
  3  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
  9 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20  9  1  0  0  0  0
  7 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 21  2  0  0  0  0
 18 26  1  0  0  0  0
 13 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 30  1  0  0  0  0
 23 33  1  0  0  0  0
M  END
>  <Mol_ID> (30)
32

>  <Formula> (30)
C23H28N8OS

>  <MolWeight> (30)
464.58642

>  <Cat> (30)
S1048

>  <Name> (30)
VX-680 (MK-0457, Tozasertib)

>  <Synonyms> (30)
N/A 

>  <Target> (30)
Aurora Kinase

>  <Form> (30)
Free Base

>  <CAS> (30)
639089-54-6

>  <URL> (30)
http://www.selleckchem.com/products/VX-680(MK-0457).html

$$$$
Y-27632 2HCL.cdx
csChFnd80/03062013462D

 20 19  0  0  0  0  0  0  0  0999 V2000
   10.0971    1.2124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3971    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9971    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2971    1.2124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9971    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3971    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4971    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1971    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1971    2.4249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.6971    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2971    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5971    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2971    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6971    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3971    2.4249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8971    1.2124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1971    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1971    2.4249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0246    1.8187    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.6246    1.8187    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  4  3  1  6  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  1  7  1  1  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 10 15  1  0  0  0  0
  9 12  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  1  0  0  0
  4 16  1  0  0  0  0
M  END
>  <Mol_ID> (31)
33

>  <Formula> (31)
C14H23Cl2N3O

>  <MolWeight> (31)
320.25792

>  <Cat> (31)
S1049

>  <Name> (31)
Y-27632 2HCl

>  <Synonyms> (31)
N/A

>  <Target> (31)
ROCK

>  <Form> (31)
Dihydrochloride

>  <CAS> (31)
129830-38-2

>  <URL> (31)
http://www.selleckchem.com/products/Y-27632.html

$$$$
untitled.cdx
csChFnd80/03062013462D

 27 28  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3452    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3452    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.5577    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7743    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9910    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9910    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7743    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5577    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 22  1  0  0  0  0
M  END
>  <Mol_ID> (32)
34

>  <Formula> (32)
C19H20N4O2S2

>  <MolWeight> (32)
400.5177

>  <Cat> (32)
S1052

>  <Name> (32)
Elesclomol (STA-4783)

>  <Synonyms> (32)
STA-4783

>  <Target> (32)
HSP

>  <Form> (32)
Free Base

>  <CAS> (32)
488832-69-5

>  <URL> (32)
http://www.selleckchem.com/products/Elesclomol.html

$$$$
untitled.cdx
csChFnd80/03062013462D

 28 30  0  0  0  0  0  0  0  0999 V2000
    9.6742    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5156    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    6.2879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5156    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3031    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3031    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5156    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7280    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7280    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9362    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.7951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    0.7024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
 15 16  1  0  0  0  0
  2 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
M  END
>  <Mol_ID> (33)
35

>  <Formula> (33)
C21H20N4O3

>  <MolWeight> (33)
376.4085

>  <Cat> (33)
S1053

>  <Name> (33)
Entinostat (MS-275, SNDX-275)

>  <Synonyms> (33)
SNDX-275

>  <Target> (33)
HDAC 

>  <Form> (33)
Free Base

>  <CAS> (33)
209783-80-2

>  <URL> (33)
http://www.selleckchem.com/products/MS-275.html

$$$$
untitled.cdx
csChFnd80/03062013462D

 39 45  0  0  0  0  0  0  0  0999 V2000
    1.3136    9.0619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3136    7.6619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5261    6.9619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7385    7.6619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7385    9.0619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5261    9.7619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0700    7.2293    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8929    8.3619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0700    9.4945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5011   10.8214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8326   11.2540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8326   12.6540    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5011   13.0866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6782   11.9540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2831   11.9540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4602   13.0866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1287   12.6540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1287   11.2540    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4602   10.8214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4602   14.4866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2477   15.1866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0353   14.4866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0353   13.0866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0700   14.4135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9613   10.4340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.4340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5011    5.9024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5643    4.8620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9970    3.5306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3664    3.2395    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3031    4.2799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8705    5.6114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7975    1.9126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1621    1.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5948    0.2911    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9642    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9009    1.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4683    2.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0989    2.6630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 15  2  0  0  0  0
 16 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 17  2  0  0  0  0
 13 24  2  0  0  0  0
 11 25  2  0  0  0  0
 18 26  1  0  0  0  0
  7 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 27  1  0  0  0  0
 30 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 34  1  0  0  0  0
M  END
>  <Mol_ID> (34)
36

>  <Formula> (34)
C32H29N5O2

>  <MolWeight> (34)
515.60496

>  <Cat> (34)
S1055

>  <Name> (34)
Enzastaurin (LY317615)

>  <Synonyms> (34)
N/A 

>  <Target> (34)
PKC 

>  <Form> (34)
Free Base

>  <CAS> (34)
170364-57-5

>  <URL> (34)
http://www.selleckchem.com/products/Enzastaurin.html

$$$$
1.cdx
csChFnd80/03062013462D

 29 31  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.2200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.8200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.2200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.9200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    0.3874    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    1.5200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    2.6527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9744    1.5200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7973    0.3874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1288    0.8200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1288    2.2200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7973    2.6527    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2575    3.0401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2575    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5320    0.5675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1116    4.4276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1520    5.3644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5826    6.6433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1903    6.4970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8992    5.1276    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2567    7.5338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5167    5.0743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5366    3.2333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5366    4.6284    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1415    4.6284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9318    4.6284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5366    6.0235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  2  0  0  0  0
 13 15  2  0  0  0  0
 12 16  1  0  0  0  0
 16 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 18  1  0  0  0  0
 21 23  1  0  0  0  0
 19 24  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  2  0  0  0  0
 26 29  1  0  0  0  0
M  END
>  <Mol_ID> (35)
37

>  <Formula> (35)
C21H23N3O4S

>  <MolWeight> (35)
413.49002

>  <Cat> (35)
S1057

>  <Name> (35)
Obatoclax mesylate (GX15-070)

>  <Synonyms> (35)
N/A 

>  <Target> (35)
Bcl-2 

>  <Form> (35)
Mesylate

>  <CAS> (35)
803712-79-0

>  <URL> (35)
http://www.selleckchem.com/products/Obatoclax-Mesylate.html

$$$$
AZD2281.cdx
csChFnd80/03062013462D

 32 36  0  0  0  0  0  0  0  0999 V2000
   10.8867    2.6051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    1.2051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    0.5051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    1.2051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    2.6051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    3.3051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    3.3051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    4.7051    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    5.4051    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    4.7051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7322    2.6076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    5.4027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    4.7051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    5.4051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.7051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    3.3051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    2.6051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    3.3051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    5.4027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.7051    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    6.7979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.6076    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    5.4051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    4.7051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    3.3051    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.6051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.3051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.6076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5082    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9082    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  6  1  0  0  0  0
  7 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 15 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 16 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 20  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 30  1  0  0  0  0
M  END
>  <Mol_ID> (36)
38

>  <Formula> (36)
C24H23FN4O3

>  <MolWeight> (36)
434.4628232

>  <Cat> (36)
S1060

>  <Name> (36)
Olaparib (AZD2281, Ku-0059436)

>  <Synonyms> (36)
KU-0059436 

>  <Target> (36)
PARP 

>  <Form> (36)
Free Base

>  <CAS> (36)
763113-22-0

>  <URL> (36)
http://www.selleckchem.com/products/AZD2281(Olaparib).html

$$$$
nutlin-3.cdx
csChFnd80/03062013462D

 40 44  0  0  0  0  0  0  0  0999 V2000
    6.1140    6.0778    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7617    5.7154    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.6884    4.3173    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.9954    3.8156    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8765    4.9036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5183    3.5575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6774    6.5934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8965    7.9762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8084    8.8572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5014    8.3555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2824    6.9727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3704    6.0917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2709    4.1931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0968    3.4306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1701    2.0325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4175    1.3969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5916    2.1594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2697    4.8306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9053    3.5832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3034    3.5099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0659    4.6841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4303    5.9315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0322    6.0048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2727    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.4172    9.2335    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.6139    7.3802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1454    2.4131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7788    1.1701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0190    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1720    1.0970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4591    4.6111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2565    5.7559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7360    8.4645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9919    7.5985    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9622    6.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3214    6.9251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7102    8.2700    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7399    9.2792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3807    8.9434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1273   10.6194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  1  1  0  0  0  0
  3  6  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
  6 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17  6  1  0  0  0  0
  5 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 18  1  0  0  0  0
 15 24  1  0  0  0  0
 10 25  1  0  0  0  0
  1 26  1  0  0  0  0
 19 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 21 31  1  0  0  0  0
 31 32  1  0  0  0  0
 26 33  2  0  0  0  0
 26 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 34  1  0  0  0  0
 38 40  2  0  0  0  0
M  END
>  <Mol_ID> (37)
39

>  <Formula> (37)
C30H30Cl2N4O4

>  <MolWeight> (37)
581.4896

>  <Cat> (37)
S1061

>  <Name> (37)
Nutlin-3

>  <Synonyms> (37)
N/A

>  <Target> (37)
Mdm2

>  <Form> (37)
Free Base

>  <CAS> (37)
548472-68-0

>  <URL> (37)
http://www.selleckchem.com/products/Nutlin-3.html

$$$$
untitled.cdx
csChFnd80/03062013462D

 36 40  0  0  0  0  0  0  0  0999 V2000
    6.4614    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4614    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6739    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8863    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8863    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6739    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2532    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0945    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2532    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0450    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8986    4.1899    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5292    4.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8292    3.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7660    2.2281    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.9618    5.7555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7847    6.8881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2152    8.1671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    8.3134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.1808    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5694    5.9018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3027    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3027    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5110    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5110    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7234    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9358    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9358    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7234    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1441    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3523    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.5647    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7772    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7772    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.5647    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3523    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9854    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  4  8  1  0  0  0  0
  2  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
  8 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 30  1  0  0  0  0
 33 36  1  0  0  0  0
M  END
>  <Mol_ID> (38)
40

>  <Formula> (38)
C28H30N6OS

>  <MolWeight> (38)
498.6424

>  <Cat> (38)
S1064

>  <Name> (38)
Masitinib (AB1010)

>  <Synonyms> (38)
N/A 

>  <Target> (38)
c-Kit, PDGFR, FGFR, FAK

>  <Form> (38)
Free Base

>  <CAS> (38)
790299-79-5

>  <URL> (38)
http://www.selleckchem.com/products/Masitinib-(AB1010).html

$$$$
untitled.cdx
csChFnd80/03062013462D

 35 40  0  0  0  0  0  0  0  0999 V2000
   11.0723    5.0113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0723    3.6113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2847    2.9113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4972    3.6113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4972    5.0113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2847    5.7113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5376    5.9481    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.9681    7.2270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5758    7.0807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8641    5.7089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8641    7.1089    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6516    7.8089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4392    7.1089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4392    5.7089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6516    5.0089    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0869    7.4712    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.3244    6.2971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2054    5.2091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6516    9.2040    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8641    9.9040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8641   11.3040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6516   12.0040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4392   11.3040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4392    9.9040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9312    6.2241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2978    4.9810    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8997    4.9077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2641    3.6603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0266    2.4862    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4247    2.5594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0603    3.8068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3932    1.2431    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1531    0.0730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.1701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7598    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  6  1  0  0  0  0
  1 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 14  1  0  0  0  0
 12 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 19  1  0  0  0  0
 17 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 26  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  2  0  0  0  0
 32 35  1  0  0  0  0
M  END
>  <Mol_ID> (39)
41

>  <Formula> (39)
C23H27N7O3S2

>  <MolWeight> (39)
513.63558

>  <Cat> (39)
S1065

>  <Name> (39)
Pictilisib (GDC-0941)

>  <Synonyms> (39)
RG7321

>  <Target> (39)
PI3K 

>  <Form> (39)
Free Base

>  <CAS> (39)
957054-30-7

>  <URL> (39)
http://www.selleckchem.com/products/GDC-0941.html

$$$$
untitled.cdx
csChFnd80/03062013462D

 29 33  0  0  0  0  0  0  0  0999 V2000
    0.1611    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1611    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3735    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5859    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5859    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3735    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7942    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0731    2.2281    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0099    3.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3099    4.4810    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9405    4.1899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3974    3.1227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9037    5.1234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9668    1.8437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3592    1.6974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1821    2.8300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6126    4.1090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2203    4.2553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5696    2.6842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3896    3.8129    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1370    1.4097    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1948    6.4928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    7.4296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    6.9970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5318    5.6276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5722    4.6908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    8.8296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    9.2622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.1296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11  7  2  0  0  0  0
  9 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 12  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 13 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 13  1  0  0  0  0
 23 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 24  1  0  0  0  0
M  END
>  <Mol_ID> (40)
42

>  <Formula> (40)
C22H16N4O3

>  <MolWeight> (40)
384.38744

>  <Cat> (40)
S1067

>  <Name> (40)
SB 431542

>  <Synonyms> (40)
N/A

>  <Target> (40)
TGF-beta/Smad

>  <Form> (40)
Free Base

>  <CAS> (40)
301836-41-9

>  <URL> (40)
http://www.selleckchem.com/products/SB-431542.html

$$$$
NVP-AUY922 .cdx
csChFnd80/03062013462D

 34 37  0  0  0  0  0  0  0  0999 V2000
    8.1170    9.0515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4170   10.2639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0170   10.2639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3170    9.0515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0170    7.8391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4170    7.8391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5121    9.0515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3194   11.4722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9218    9.0515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2243   10.2597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2243    7.8433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1145    6.6308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5451    5.3519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5855    4.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7980    5.1151    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5069    6.4845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4397    3.0276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1652    2.4601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5684    2.2075    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4225    0.8200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5512    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1805    5.0618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2437    6.1022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8743    5.8111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4416    4.4796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3784    3.4392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7478    3.7303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0770    4.1896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7146    2.8373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3623    2.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.1226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9900    0.1327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3422    0.4950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7046    1.8473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  6 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 12  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 13 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 22  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 29  1  0  0  0  0
M  END
>  <Mol_ID> (41)
43

>  <Formula> (41)
C26H31N3O5

>  <MolWeight> (41)
465.54144

>  <Cat> (41)
S1069

>  <Name> (41)
Luminespib (AUY-922, NVP-AUY922)

>  <Synonyms> (41)
VER-52296

>  <Target> (41)
HSP

>  <Form> (41)
Free Base

>  <CAS> (41)
747412-49-3

>  <URL> (41)
http://www.selleckchem.com/products/NVP-AUY922.html

$$$$
1.cdx
csChFnd80/03062013462D

 30 34  0  0  0  0  0  0  0  0999 V2000
    3.6331    6.1529    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.7529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.0529    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.7529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    6.1529    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.8529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.0553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    8.2480    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.0553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4125    2.6630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7819    2.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4819    3.5843    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5452    4.6247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4758    1.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9084    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2778    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2146    1.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    8.9480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580   10.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455   11.0480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331   10.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    8.9480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.7553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.9553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.6553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8352    5.9894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7984    6.9229    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.1621    6.4205    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  6  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  9  1  0  0  0  0
 10 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 11  1  0  0  0  0
  8 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22  8  1  0  0  0  0
  7 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27  7  1  0  0  0  0
 13 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
M  END
>  <Mol_ID> (42)
44

>  <Formula> (42)
C19H21F2N7O2

>  <MolWeight> (42)
417.4125464

>  <Cat> (42)
S1072

>  <Name> (42)
ZSTK474

>  <Synonyms> (42)
N/A

>  <Target> (42)
PI3K 

>  <Form> (42)
Free Base

>  <CAS> (42)
475110-96-4

>  <URL> (42)
http://www.selleckchem.com/products/ZSTK474.html

$$$$
1.cdx
csChFnd80/03062013462D

 25 28  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.4567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.3567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.0567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.4567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.1567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4148    6.4466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7792    7.6940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3965    7.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7928    6.2284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4284    4.9810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8111    5.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0301    6.5827    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7827    7.2183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5645    8.5963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7976    4.2135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7950    3.7379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3969    3.6646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7613    2.4172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5238    1.2431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9219    1.3163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5575    2.5638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4009    8.4524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9507    2.6368    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8904    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  6  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 14 15  2  0  0  0  0
 12 16  2  0  0  0  0
 11 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
  9 23  1  0  0  0  0
 22 24  1  0  0  0  0
 20 25  1  0  0  0  0
M  END
>  <Mol_ID> (43)
45

>  <Formula> (43)
C19H12Cl2N2O2

>  <MolWeight> (43)
371.21678

>  <Cat> (43)
S1075

>  <Name> (43)
SB 216763

>  <Synonyms> (43)
N/A

>  <Target> (43)
GSK-3 

>  <Form> (43)
Free Base

>  <CAS> (43)
280744-09-4

>  <URL> (43)
http://www.selleckchem.com/products/SB-216763.html

$$$$
SB203580.cdx
csChFnd80/03062013462D

 27 30  0  0  0  0  0  0  0  0999 V2000
    0.3750    7.2305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3750    5.8305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5874    5.1305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7998    5.8305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7998    7.2305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5874    7.9305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0080    5.1330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1544    3.7406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5238    3.4496    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2238    4.6620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2870    5.7024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1176    2.8071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861    3.2397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7457    2.3029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0368    0.9335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3683    0.5009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4087    1.4377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.6113    4.8078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4342    3.6752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8265    3.8215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3960    5.1005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5731    6.2331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1807    6.0868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7835    5.2463    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
   12.6035    4.1176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3509    6.5209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11  7  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 15 18  1  0  0  0  0
 10 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 19  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
M  END
>  <Mol_ID> (44)
46

>  <Formula> (44)
C21H16FN3OS

>  <MolWeight> (44)
377.4346432

>  <Cat> (44)
S1076

>  <Name> (44)
SB 203580

>  <Synonyms> (44)
N/A

>  <Target> (44)
p38 MAPK 

>  <Form> (44)
Free Base

>  <CAS> (44)
152121-47-6

>  <URL> (44)
http://www.selleckchem.com/products/SB-203580.html

$$$$
1.cdx
csChFnd80/03062013462D

 25 28  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1203    2.2281    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0571    3.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3571    4.4810    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9877    4.1899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9509    5.1234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2420    6.4928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2015    7.4296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8701    6.9970    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5790    5.6276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6194    4.6908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4446    3.1227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0140    1.8437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4063    1.6974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2292    2.8300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6598    4.1090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2675    4.2553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6167    2.6842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11  7  2  0  0  0  0
 11 12  1  0  0  0  0
  2 13  1  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 12  1  0  0  0  0
  9 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 19  1  0  0  0  0
 22 25  1  0  0  0  0
M  END
>  <Mol_ID> (45)
47

>  <Formula> (45)
C20H14FN3O

>  <MolWeight> (45)
331.3430632

>  <Cat> (45)
S1077

>  <Name> (45)
SB202190 (FHPI)

>  <Synonyms> (45)
N/A

>  <Target> (45)
p38 MAPK 

>  <Form> (45)
Free Base

>  <CAS> (45)
152121-30-7

>  <URL> (45)
http://www.selleckchem.com/products/SB-202190.html

$$$$

csChFnd80/03062013462D

 33 36  0  0  0  0  0  0  0  0999 V2000
   16.2170  -28.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2170  -29.6135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4294  -30.3135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6418  -29.6135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6418  -28.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4294  -27.5135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0087  -27.5159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0087  -26.1159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7963  -25.4159    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5839  -26.1159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5839  -27.5159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7963  -28.2159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3714  -25.4159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1590  -26.1159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1590  -27.5159    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3714  -28.2159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1186  -28.4527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6880  -29.7317    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0803  -29.5853    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7539  -28.1626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2170  -25.4184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4294  -26.1184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6418  -25.4184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6418  -24.0184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4294  -23.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2170  -24.0184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8501  -23.3208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2024  -23.6831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5647  -22.3308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2124  -21.9685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7432  -22.4715    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6083  -14.3381    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.2083  -14.3381    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 11  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 16  2  0  0  0  0
 17 20  2  0  0  0  0
  8 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 21  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 27  1  0  0  0  0
 27 31  1  0  0  0  0
M  END
>  <Mol_ID> (46)
48

>  <Formula> (46)
C25H23Cl2N5O

>  <MolWeight> (46)
480.38902

>  <Cat> (46)
S1078

>  <Name> (46)
MK-2206 dihydrochloride

>  <Synonyms> (46)
N/A

>  <Target> (46)
Akt

>  <Form> (46)
Dihydrochloride

>  <CAS> (46)
1032350-13-2

>  <URL> (46)
http://www.selleckchem.com/products/MK-2206.html

$$$$
untitled.cdx
csChFnd80/03062013462D

 39 43  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.5214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.1214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.4214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.5214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.2214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2190    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.2190    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    5.6141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    3.5214    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.2190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3496    2.3090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7496    2.3090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    3.5190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    4.2190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    5.6190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    6.3190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    5.6190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0141    3.7863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8370    4.9190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0141    6.0516    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.2322    4.9190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4453    2.4595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8099    2.1694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3793    0.8905    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.7717    1.0368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0627    2.4062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8503    3.1062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7045    4.4937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7052    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3373    2.9737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4831    4.3611    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.4660    2.1536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7621    4.9306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9084    6.3229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7758    7.1458    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.4968    6.5764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3505    5.1840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9216    8.5333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  2  0  0  0  0
 11 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 11  1  0  0  0  0
 15 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 16  1  0  0  0  0
 20 22  2  0  0  0  0
 19 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 24  2  0  0  0  0
 28 29  1  0  0  0  0
 26 30  1  0  0  0  0
 27 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 32  1  0  0  0  0
 36 39  1  0  0  0  0
M  END
>  <Mol_ID> (47)
49

>  <Formula> (47)
C28H30ClN5O4S

>  <MolWeight> (47)
568.0869

>  <Cat> (47)
S1080

>  <Name> (47)
SU11274

>  <Synonyms> (47)
PKI-SU11274

>  <Target> (47)
c-Met 

>  <Form> (47)
Free Base

>  <CAS> (47)
658084-23-2

>  <URL> (47)
http://www.selleckchem.com/products/SU11274.html

$$$$
untitled.cdx
csChFnd80/03062013462D

 27 29  0  0  0  0  0  0  0  0999 V2000
    3.6331    5.4076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    3.3076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    5.4076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.1076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.1051    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.0100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    3.3100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    3.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    5.4027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    1.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    1.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    1.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    3.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    4.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    5.4051    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    1.2124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    1.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6157    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0157    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  8  1  0  0  0  0
  4 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 16  1  0  0  0  0
 22 23  1  0  0  0  0
 20 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 24 27  2  0  0  0  0
M  END
>  <Mol_ID> (48)
50

>  <Formula> (48)
C19H14Cl2N2O3S

>  <MolWeight> (48)
421.29706

>  <Cat> (48)
S1082

>  <Name> (48)
Vismodegib (GDC-0449)

>  <Synonyms> (48)
N/A 

>  <Target> (48)
Hedgehog, P-gp

>  <Form> (48)
Free Base

>  <CAS> (48)
879085-55-9

>  <URL> (48)
http://www.selleckchem.com/products/GDC-0449.html

$$$$
Brivanib.cdx
csChFnd80/03062013462D

 27 30  0  0  0  0  0  0  0  0999 V2000
    3.5544    7.3249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5544    5.9249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7668    5.2249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9792    5.9249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9792    7.3249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7668    8.0249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2229    7.7575    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    6.6249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2229    5.4922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.6249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7668    3.8249    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.1917    5.2249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1917    3.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9792    3.1249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9792    1.7249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1917    1.0249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4041    1.7249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4041    3.1249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7356    1.2922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5585    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7356    3.5575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1682    4.8890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9585    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6585    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0585    1.2124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.7585    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7585    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  2  1  0  0  0  0
  8 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 13  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 18  2  0  0  0  0
 21 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  6  0  0  0
M  END
>  <Mol_ID> (49)
51

>  <Formula> (49)
C19H19FN4O3

>  <MolWeight> (49)
370.3775632

>  <Cat> (49)
S1084

>  <Name> (49)
Brivanib (BMS-540215)

>  <Synonyms> (49)
N/A 

>  <Target> (49)
VEGFR, FGFR

>  <Form> (49)
Free Base

>  <CAS> (49)
649735-46-6

>  <URL> (49)
http://www.selleckchem.com/products/Brivanib.html

$$$$
untitled.cdx
csChFnd80/03062013462D

 22 23  0  0  0  0  0  0  0  0999 V2000
    6.0496    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5156    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1413    4.0100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5413    4.0100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  1  0  0  0  0
  9 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20  9  1  0  0  0  0
  7 21  2  0  0  0  0
  7 22  2  0  0  0  0
M  END
>  <Mol_ID> (50)
52

>  <Formula> (50)
C15H14N2O4S

>  <MolWeight> (50)
318.34766

>  <Cat> (50)
S1085

>  <Name> (50)
Belinostat (PXD101)

>  <Synonyms> (50)
N/A 

>  <Target> (50)
HDAC 

>  <Form> (50)
Free Base

>  <CAS> (50)
414864-00-9

>  <URL> (50)
http://www.selleckchem.com/products/Belinostat.html

$$$$
BSI-201.cdx
csChFnd80/03062013462D

 13 13  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  3 10  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
M  END
>  <Mol_ID> (51)
53

>  <Formula> (51)
C7H5IN2O3

>  <MolWeight> (51)
292.03067

>  <Cat> (51)
S1087

>  <Name> (51)
Iniparib (BSI-201)

>  <Synonyms> (51)
SAR240550 

>  <Target> (51)
PARP 

>  <Form> (51)
Free Base

>  <CAS> (51)
160003-66-7

>  <URL> (51)
http://www.selleckchem.com/products/BSI-201.html

$$$$
NVP-ADW742.cdx
csChFnd80/03062013462D

 34 39  0  0  0  0  0  0  0  0999 V2000
    6.4230    7.9384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4230    6.5384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6355    5.8384    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8479    6.5384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8479    7.9384    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6355    8.6384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0916    8.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2687    7.2384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0916    6.1057    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6355   10.0335    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6604    9.6978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5972   10.7383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1646   12.0697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7952   12.3608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8584   11.3204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2910    9.9889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0981   13.1065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6604    4.7789    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4130    4.1433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0486    2.8959    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2960    3.5315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6175    1.5690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4628   12.8165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3963   13.8532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7657   13.5622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7025   14.6026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2699   15.9341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9005   16.2251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9637   15.1847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2528    1.2790    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2911    0.1463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6834    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  2  1  0  0  0  0
  6 10  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
 13 17  1  0  0  0  0
 18  9  1  1  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 18  1  0  0  0  0
 20 22  1  6  0  0  0
 17 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 24  1  0  0  0  0
 22 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 30  1  0  0  0  0
  7 11  1  0  0  0  0
M  END
>  <Mol_ID> (52)
54

>  <Formula> (52)
C28H31N5O

>  <MolWeight> (52)
453.57864

>  <Cat> (52)
S1088

>  <Name> (52)
NVP-ADW742

>  <Synonyms> (52)
ADW742

>  <Target> (52)
IGF-1R

>  <Form> (52)
Free Base

>  <CAS> (52)
475488-23-4

>  <URL> (52)
http://www.selleckchem.com/products/NVP-ADW742.html

$$$$
untitled.cdx
csChFnd80/03062013462D

 29 31  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.5231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.4231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.5231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.2231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    3.6905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    4.8231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    5.9558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1875    2.3637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2539    1.3269    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6851    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8893    1.6169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9744    4.8231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6720    6.0314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6720    3.6149    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0671    3.6149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7647    2.4067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1598    2.4067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8574    3.6149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2574    3.6149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9574    4.8273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2574    6.0398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8574    6.0398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1574    4.8273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9550    7.2480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2574    8.4562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3501    7.2480    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.0477    8.4562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
  8 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 20  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
>  <Mol_ID> (53)
55

>  <Formula> (53)
C21H23N3O5

>  <MolWeight> (53)
397.42442

>  <Cat> (53)
S1090

>  <Name> (53)
Abexinostat (PCI-24781)

>  <Synonyms> (53)
CRA-024781

>  <Target> (53)
HDAC 

>  <Form> (53)
Free Base

>  <CAS> (53)
783355-60-2

>  <URL> (53)
http://www.selleckchem.com/products/PCI-24781.html

$$$$
untitled.cdx
csChFnd80/03062013462D

 27 31  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0024    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    6.9927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    6.9927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    9.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2166    8.3927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2166    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  7  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 10  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 15  1  0  0  0  0
 17 21  2  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 22  1  0  0  0  0
M  END
>  <Mol_ID> (54)
56

>  <Formula> (54)
C21H17NO3S2

>  <MolWeight> (54)
395.49458

>  <Cat> (54)
S1092

>  <Name> (54)
KU-55933 (ATM Kinase Inhibitor)

>  <Synonyms> (54)
N/A

>  <Target> (54)
ATM 

>  <Form> (54)
Free Base

>  <CAS> (54)
587871-26-9

>  <URL> (54)
http://www.selleckchem.com/products/KU-55933.html

$$$$
untitled.cdx
csChFnd80/03062013462D

 61 68  0  0  0  0  0  0  0  0999 V2000
    1.2082   20.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082   18.6670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207   17.9670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331   18.6670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331   20.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207   20.7670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   17.9694    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413   17.9694    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207   16.5719    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289   15.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289   14.4792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371   16.5719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165   13.7792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165   12.3792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289   11.6792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413   12.3792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413   13.7792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082   14.4767    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   13.7792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496   11.6816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1959   10.2893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5653    9.9982    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2653   11.2106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3285   12.2510    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2653    8.7857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6653    8.7857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3653    9.9982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6653   11.2106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1591    9.3557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8276    9.7884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7872    8.8516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0783    7.4822    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4098    7.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4502    7.9863    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6998    5.6849    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0267    5.2538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3178    3.8844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6493    3.4517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6897    4.3885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3986    5.7579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0671    6.1905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4354    6.6915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7622    6.2603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2810    2.9508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9541    3.3819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0165    3.9574    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3076    2.5880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6391    2.1554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6795    3.0921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3884    4.4616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0569    4.8942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0063    2.6610    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.2974    1.2916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6289    0.8590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6693    1.7958    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.3782    3.1652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0467    3.5978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9961    1.3647    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   18.2862    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0329    2.2982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7061    2.7293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  4  8  1  0  0  0  0
  3  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 11  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  1  0  0  0  0
 16 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 20  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
 21 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 29  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 36  1  0  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 37 44  1  0  0  0  0
 44 45  1  0  0  0  0
 39 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 46  1  0  0  0  0
 49 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 52  1  0  0  0  0
 55 58  1  0  0  0  0
 58 59  1  0  0  0  0
 58 60  2  0  0  0  0
 58 61  2  0  0  0  0
M  END
>  <Mol_ID> (55)
57

>  <Formula> (55)
C44H47F2N9O5S

>  <MolWeight> (55)
851.9630864

>  <Cat> (55)
S1093

>  <Name> (55)
GSK1904529A

>  <Synonyms> (55)
N/A

>  <Target> (55)
IGF-1R

>  <Form> (55)
Free Base

>  <CAS> (55)
1089283-49-7

>  <URL> (55)
http://www.selleckchem.com/products/GSK1904529A.html

$$$$
untitled.cdx
csChFnd80/03062013462D

 28 32  0  0  0  0  0  0  0  0999 V2000
   13.4248    3.9552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4477    2.9994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7869    3.4073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1033    4.7711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0803    5.7269    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7411    5.3190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7182    6.2749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3789    5.8669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0626    4.5031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0855    3.5473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7280    4.0966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4138    2.7423    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1246    2.1966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2451    0.8018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6089    0.4855    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    1.6848    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8564    2.7896    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7087    1.9878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8293    0.5930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0975    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4449    2.5787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1792    3.9533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7898    4.1253    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1968    2.8571    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2197    1.9012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1147    5.3462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7198    5.3720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  1  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 12  1  0  0  0  0
 13 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 14  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 21  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
>  <Mol_ID> (56)
58

>  <Formula> (56)
C19H16N8O

>  <MolWeight> (56)
372.38334

>  <Cat> (56)
S1094

>  <Name> (56)
PF-04217903

>  <Synonyms> (56)
N/A

>  <Target> (56)
c-Met 

>  <Form> (56)
Free Base

>  <CAS> (56)
956905-27-4

>  <URL> (56)
http://www.selleckchem.com/products/PF-04217903.html

$$$$
LAQ824.cdx
csChFnd80/03062013462D

 28 30  0  0  0  0  0  0  0  0999 V2000
    6.0411    5.2826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    4.5826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    5.2826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    6.6826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    7.3826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    6.6826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    7.3802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8825    6.6826    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0907    7.3802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2989    6.6826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5071    7.3802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8825    5.2875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0907    4.5899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0907    3.1948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8329    4.5851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    5.2826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    4.5851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    5.2826    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.5851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    3.1899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9581    2.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3907    1.0404    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7907    1.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2233    2.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7275    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0969    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5295    1.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5927    2.6630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  1 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 17 20  2  0  0  0  0
 14 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 14  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 24  1  0  0  0  0
M  END
>  <Mol_ID> (57)
59

>  <Formula> (57)
C22H25N3O3

>  <MolWeight> (57)
379.4522

>  <Cat> (57)
S1095

>  <Name> (57)
LAQ824 (Dacinostat)

>  <Synonyms> (57)
NVP-LAQ824

>  <Target> (57)
HDAC 

>  <Form> (57)
Free Base

>  <CAS> (57)
404951-53-7

>  <URL> (57)
http://www.selleckchem.com/products/LAQ824(NVP-LAQ824).html

$$$$

csChFnd80/03062013462D

 29 31  0  0  0  0  0  0  0  0999 V2000
    8.5109   -8.1089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7191   -8.8064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9353   -8.1043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1384   -8.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1329  -10.1945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9393  -10.8773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7301  -10.1855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3411  -10.8921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5493  -10.1945    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7575  -10.8921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3645   -6.7166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9951   -6.4255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2951   -7.6380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2319   -8.6784    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2951   -5.2131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8951   -5.2131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1951   -6.4255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8951   -7.6380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4459   -5.8274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4459   -4.4276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3645   -3.5712    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9951   -3.9031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1410   -2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000   -6.4255    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.4773   -6.9060    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   15.1250   -7.2684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1150   -5.5537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8296   -6.5437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8397   -8.2583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  2  7  2  0  0  0  0
  9 10  1  0  0  0  0
  8  9  1  0  0  0  0
  5  8  1  0  0  0  0
  1  2  1  0  0  0  0
  1 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14  1  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 11 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 15  1  0  0  0  0
 22 23  2  0  0  0  0
 17 24  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 25 29  1  0  0  0  0
M  END
>  <Mol_ID> (58)
60

>  <Formula> (58)
C19H21FN3O5P

>  <MolWeight> (58)
421.3593042

>  <Cat> (58)
S1098

>  <Name> (58)
Rucaparib (AG-014699,PF-01367338) phosphate

>  <Synonyms> (58)
AG-014447 

>  <Target> (58)
PARP 

>  <Form> (58)
Phosphate

>  <CAS> (58)
459868-92-9

>  <URL> (58)
http://www.selleckchem.com/products/AG-014699.html

$$$$
1.cdx
csChFnd80/03062013462D

 34 38  0  0  0  0  0  0  0  0999 V2000
    1.2082    6.3628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.9628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.2628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.9628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.3628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    7.0628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7277    4.0900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0926    4.4015    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7000    5.6628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0926    6.9242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7277    7.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2653    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.4172    2.7298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0794    2.3171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7679    0.9522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7942    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1320    0.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4435    1.7776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0567    3.2661    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.7766    2.1888    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.0448    7.9505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6321    9.2883    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2672    9.5998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3150    8.5735    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8560   10.9330    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8050   11.9557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1699   11.6441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1221   12.6704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7094   14.0082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3445   14.3197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3923   13.2935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6584   15.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2472   16.3641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0185   14.7205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  5  1  0  0  0  0
  2 12  1  0  0  0  0
  7 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 14 19  1  0  0  0  0
 18 20  1  0  0  0  0
 10 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 11  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 26  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
M  END
>  <Mol_ID> (59)
61

>  <Formula> (59)
C25H15ClF2N4O2

>  <MolWeight> (59)
476.8620064

>  <Cat> (59)
S1100

>  <Name> (59)
MLN8054

>  <Synonyms> (59)
N/A

>  <Target> (59)
Aurora Kinase

>  <Form> (59)
Free Base

>  <CAS> (59)
869363-13-3

>  <URL> (59)
http://www.selleckchem.com/products/MLN8054.html

$$$$
untitled.cdx
csChFnd80/03062013462D

 27 28  0  0  0  0  0  0  0  0999 V2000
   12.8537    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8537    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0661    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2785    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2785    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0661    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4910    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7034    4.8927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.7034    6.2927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.4910    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4910    8.3878    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.4910    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6992    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6992    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9116    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1241    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.1241    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9116    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6992    9.0854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9116    8.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1241    9.0854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1241   10.4854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9116   11.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6992   10.4854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3323   11.1830    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   11.4921    5.5927    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.0921    5.5927    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
 10 11  1  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 11 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 19  1  0  0  0  0
 22 25  1  0  0  0  0
M  END
>  <Mol_ID> (60)
62

>  <Formula> (60)
C20H17Cl3N4

>  <MolWeight> (60)
419.73478

>  <Cat> (60)
S1101

>  <Name> (60)
Vatalanib (PTK787) 2HCl

>  <Synonyms> (60)
ZK 222584 (cpg-79787) 2HCl

>  <Target> (60)
VEGFR, c-Kit, Flt

>  <Form> (60)
Dihydrochloride

>  <CAS> (60)
212141-51-0

>  <URL> (60)
http://www.selleckchem.com/products/Vatalanib,Dihydrochloride-Salt.html

$$$$
zm447439.cdx
csChFnd80/03062013462D

 38 42  0  0  0  0  0  0  0  0999 V2000
    0.0000    6.0496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    4.8371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    4.8371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    6.0496    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    7.2620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    7.2620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1951    6.0496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8927    7.2578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2879    7.2578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9854    8.4660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3806    8.4660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0806    7.2536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4806    7.2536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1806    8.4660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4806    9.6784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0806    9.6784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3830    6.0453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0781    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5806    8.4660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2806    9.6784    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5806   10.8909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1806   10.8909    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.2781    7.2578    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5830    6.0538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1830    6.0538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4830    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1830    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5830    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2830    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4854    2.4207    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1830    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4879    0.0084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5733    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2733    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6733    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3733    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6733    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2733    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
 14 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 15  1  0  0  0  0
 19 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 24  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 33  1  0  0  0  0
M  END
>  <Mol_ID> (61)
63

>  <Formula> (61)
C29H31N5O4

>  <MolWeight> (61)
513.58754

>  <Cat> (61)
S1103

>  <Name> (61)
ZM-447439

>  <Synonyms> (61)
N/A

>  <Target> (61)
Aurora Kinase

>  <Form> (61)
Free Base

>  <CAS> (61)
331771-20-1

>  <URL> (61)
http://www.selleckchem.com/products/ZM-447439.html

$$$$

csChFnd80/03062013462D

 29 32  0  0  0  0  0  0  0  0999 V2000
    5.2206   -4.8950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2206   -6.2950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4330   -6.9950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6454   -6.2950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6454   -4.8950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4330   -4.1950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8579   -6.9950    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.0703   -6.2950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0703   -4.8950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8579   -4.1950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0123   -4.1975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7123   -2.9850    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3123   -5.4099    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7999   -3.4975    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.4330   -8.3902    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    7.6454   -9.0902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2206   -9.0902    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.8579   -2.7999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2785   -6.9926    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2785   -8.3926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4910   -9.0926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7034   -8.3926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7034   -6.9926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4910   -6.2926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8497   -9.7849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2191  -10.0760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9191   -8.8636    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   14.9824   -7.8232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3066   -8.7177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  3 15  1  0  0  0  0
 10 18  2  0  0  0  0
  8 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 19  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 22  1  0  0  0  0
 27 29  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
M  END
>  <Mol_ID> (62)
64

>  <Formula> (62)
C17H16F3N3O5S

>  <MolWeight> (62)
431.3862496

>  <Cat> (62)
S1097

>  <Name> (62)
BTZ043 racemate

>  <Synonyms> (62)
BTZ038, BTZ044

>  <Target> (62)
Others

>  <Form> (62)
Free Base

>  <CAS> (62)
957217-65-1

>  <URL> (62)
http://www.selleckchem.com/products/BTZ043.html

$$$$
GDC-0879.cdx
csChFnd80/03062013462D

 25 28  0  0  0  0  0  0  0  0999 V2000
   12.3879    4.8996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2552    5.7225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6668    5.4690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9763    5.1531    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6852    3.7836    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2929    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7234    4.9163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7638    5.8531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4929    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1929    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5929    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2929    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5929    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1929    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5520    6.8299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9214    6.5388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3540    5.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4173    4.1669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0479    4.4580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6152    5.7895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2152    5.7895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7826    4.4580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9152    3.6351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3923    6.9221    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.7758    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  4  8  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
  6 11  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 15 20  2  0  0  0  0
  7 17  1  0  0  0  0
  2  4  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 19  1  0  0  0  0
 21 24  2  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <Mol_ID> (63)
65

>  <Formula> (63)
C19H18N4O2

>  <MolWeight> (63)
334.37182

>  <Cat> (63)
S1104

>  <Name> (63)
GDC-0879

>  <Synonyms> (63)
N/A

>  <Target> (63)
Raf

>  <Form> (63)
Free Base

>  <CAS> (63)
905281-76-7

>  <URL> (63)
http://www.selleckchem.com/products/GDC-0879.html

$$$$
untitled.cdx
csChFnd80/03062013462D

 23 26  0  0  0  0  0  0  0  0999 V2000
    0.0000    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.3903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  3 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
 10 17  2  0  0  0  0
  8 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 18  1  0  0  0  0
M  END
>  <Mol_ID> (64)
66

>  <Formula> (64)
C19H17NO3

>  <MolWeight> (64)
307.34318

>  <Cat> (64)
S1105

>  <Name> (64)
LY294002

>  <Synonyms> (64)
N/A

>  <Target> (64)
PI3K 

>  <Form> (64)
Free Base

>  <CAS> (64)
154447-36-6

>  <URL> (64)
http://www.selleckchem.com/products/LY294002.html

$$$$
OSU 03012.cdx
csChFnd80/03062013462D

 34 38  0  0  0  0  0  0  0  0999 V2000
    2.8530    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8530    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0655    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2779    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2779    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0655    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6406    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4281    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4281    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6406    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4903    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4903    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2779    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0655    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6986    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9775    4.3281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9143    5.3685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2143    6.5810    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8449    6.2899    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3018    5.2227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6941    5.0764    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.1555    3.8304    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.4481    6.6150    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.8081    7.2234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0992    8.5928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0588    9.5296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7273    9.0970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4362    7.7276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4766    6.7908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6905   10.0305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3636    9.5994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3269   10.5329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0736    8.2348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.1018    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  2  1  0  0  0  0
  5 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  6  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 15  1  0  0  0  0
 17 20  1  0  0  0  0
 19 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 24  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 32 34  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
M  END
>  <Mol_ID> (65)
67

>  <Formula> (65)
C26H19F3N4O

>  <MolWeight> (65)
460.4504696

>  <Cat> (65)
S1106

>  <Name> (65)
OSU-03012 (AR-12)

>  <Synonyms> (65)
AR-12 

>  <Target> (65)
PDK-1

>  <Form> (65)
Free Base

>  <CAS> (65)
742112-33-0

>  <URL> (65)
http://www.selleckchem.com/products/OSU-03012.html

$$$$
U0126-EtOH.cdx
csChFnd80/03062013462D

 29 29  0  0  0  0  0  0  0  0999 V2000
    4.9450    8.7937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7433    9.5120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5204    8.8305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4992    7.4307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7008    6.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9237    7.3939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2550    5.3494    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4566    4.6310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6796    5.3125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4354    3.2312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6370    2.5129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.5497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.8497    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0195    1.2564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4019    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2762    6.7492    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0419    2.5129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2586    3.2153    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.4710    2.5153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4710    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6877    0.4080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9043    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9043    2.5153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6877    3.2177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6877    4.6177    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7443    1.2962    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0088    5.8092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7964    6.5092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5840    5.8092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 14  1  0  0  0  0
  4 16  1  0  0  0  0
 11 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 19  1  0  0  0  0
 24 25  1  0  0  0  0
 17 26  1  0  0  0  0
 12 13  3  0  0  0  0
 14 15  3  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
>  <Mol_ID> (66)
68

>  <Formula> (66)
C20H22N6OS2

>  <MolWeight> (66)
426.55828

>  <Cat> (66)
S1102

>  <Name> (66)
U0126-EtOH

>  <Synonyms> (66)
N/A

>  <Target> (66)
MEK

>  <Form> (66)
Ethanolate

>  <CAS> (66)
1173097-76-1

>  <URL> (66)
http://www.selleckchem.com/products/U0126.html

$$$$
untitled.cdx
csChFnd80/03062013462D

 35 39  0  0  0  0  0  0  0  0999 V2000
   15.2285    7.3863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2285    5.9863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4410    5.2863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6534    5.9863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6534    7.3863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4410    8.0863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0203    8.0839    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.8121    7.3863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0203    9.4790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8121   10.1766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6039    8.0839    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.8121    5.9912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4575    9.4762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0881    9.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3881    8.5548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3249    7.5144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1513   10.8077    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8724   10.2382    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0187    8.8459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9819    7.9124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2720    6.5477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5988    6.1166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2352    5.6142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9037    6.0468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8633    5.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1544    3.7406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4859    3.3080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5263    4.2448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1176    2.8071    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861    3.2397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7457    2.3029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0368    0.9335    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3683    0.5009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4087    1.4377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  6  0  0  0
  9 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 11  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 15  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 29  1  0  0  0  0
 32 35  1  0  0  0  0
M  END
>  <Mol_ID> (67)
69

>  <Formula> (67)
C26H30N6O3

>  <MolWeight> (67)
474.5548

>  <Cat> (67)
S1107

>  <Name> (67)
Danusertib (PHA-739358)

>  <Synonyms> (67)
N/A 

>  <Target> (67)
Aurora Kinase, FGFR, Bcr-Abl, c-RET, Src

>  <Form> (67)
Free Base

>  <CAS> (67)
827318-97-8

>  <URL> (67)
http://www.selleckchem.com/products/PHA-739358(Danusertib).html

$$$$
untitled.cdx
csChFnd80/03062013462D

 38 42  0  0  0  0  0  0  0  0999 V2000
    7.2578    5.6403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.2403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    3.5403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    4.2403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    5.6403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    6.3403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    6.3379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    5.6403    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    3.5427    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    6.3379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    5.6403    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    7.7330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.3379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    7.7379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    8.4379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    7.7379    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.3379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.6379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    4.2403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    7.7379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3116    3.5403    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    4.2403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    5.6403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3116    6.3403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7322    6.3379    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9404    5.6403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7322    7.7330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1487    6.3379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9404    4.2452    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.1487    3.5476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7322    3.5476    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7343    2.1525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5995    1.3327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0284    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4284    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8647    1.3327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3569    4.2452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.4355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  4  9  1  0  0  0  0
  1 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 13  1  0  0  0  0
  9 19  1  0  0  0  0
 19  8  2  0  0  0  0
  7 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24  8  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  2  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  1  0  0  0
 29 31  1  0  0  0  0
 22 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 32  1  0  0  0  0
 30 37  1  0  0  0  0
 16 38  1  0  0  0  0
M  END
>  <Mol_ID> (68)
70

>  <Formula> (68)
C28H39N7O3

>  <MolWeight> (68)
521.65436

>  <Cat> (68)
S1109

>  <Name> (68)
BI 2536

>  <Synonyms> (68)
N/A

>  <Target> (68)
PLK

>  <Form> (68)
Free Base

>  <CAS> (68)
755038-02-9

>  <URL> (68)
http://www.selleckchem.com/products/BI-2536.html

$$$$
1.cdx
csChFnd80/03062013462D

 46 51  0  0  0  0  0  0  0  0999 V2000
   22.9647    8.3878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9647    6.9878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1772    6.2878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3896    6.9878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3896    8.3878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1772    9.0878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5978    6.2903    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   21.7565    9.0854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.5483    8.3878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3400    9.0854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5483    6.9927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1318    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0400   10.2979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6400   10.2979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9278    9.0830    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1318    6.9976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7238    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5113    9.0879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2989    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2989    6.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5113    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7238    6.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0907    9.0854    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.0907    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0907    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8782    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8782    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0907    2.0951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3031    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3031    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6658    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4534    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4534    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6658    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2451    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2451    6.2830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2451    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0369    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8287    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  1  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
 19 23  1  0  0  0  0
 20 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 25  2  0  0  0  0
 26 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 27  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  1  0  0  0  0
 33 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 41  1  0  0  0  0
M  END
>  <Mol_ID> (69)
72

>  <Formula> (69)
C34H34F2N4O6

>  <MolWeight> (69)
632.6537664

>  <Cat> (69)
S1111

>  <Name> (69)
Foretinib (GSK1363089, XL880)

>  <Synonyms> (69)
N/A 

>  <Target> (69)
c-Met, VEGFR

>  <Form> (69)
Free Base

>  <CAS> (69)
849217-64-7

>  <URL> (69)
http://www.selleckchem.com/products/XL880(GSK1363089,EXEL-2880).html

$$$$
untitled.cdx
csChFnd80/03062013462D

 28 32  0  0  0  0  0  0  0  0999 V2000
    0.0000    6.1579    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.7579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.0579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.7579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.1579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.2579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.2579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    8.9555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    8.2579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455   10.3506    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    9.6530    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2001    6.8656    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5695    6.5745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2695    7.7869    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3327    8.8273    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2633    5.8252    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6959    4.4937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0653    4.2026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0021    5.2430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7624    3.4569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3701    3.6032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8006    2.3243    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8411    1.3875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0535    2.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6952    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  6  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 12  2  0  0  0  0
 15 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 16  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 23  2  0  0  0  0
 26 28  1  0  0  0  0
M  END
>  <Mol_ID> (70)
73

>  <Formula> (70)
C19H13F2N7

>  <MolWeight> (70)
377.3502264

>  <Cat> (70)
S1114

>  <Name> (70)
JNJ-38877605

>  <Synonyms> (70)
N/A

>  <Target> (70)
c-Met 

>  <Form> (70)
Free Base

>  <CAS> (70)
943540-75-8

>  <URL> (70)
http://www.selleckchem.com/products/JNJ-38877605.html

$$$$
Everolimus.cdx
csChFnd80/03062013462D

 68 71  0  0  0  0  0  0  0  0999 V2000
    2.9726   19.2313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7816   20.3739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5575   17.9594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7485   16.8168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3334   15.5449    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5243   14.4023    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1093   13.1304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5033   13.0010    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3124   14.1436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7274   15.4155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1303   14.5317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5454   15.8037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0883   11.7291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4823   11.5997    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0672   10.3277    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2913   12.7422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7882    8.9508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6172    8.1746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8854    6.8005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3258    8.7150    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1474   10.1085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8514   10.6508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7338    9.7996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9121    8.4061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2081    7.8638    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3858    6.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6924    5.9721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2844    5.6109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4821    4.2249    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9974    6.1230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3769    3.3577    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5753    1.9669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8790    1.4433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9842    2.3105    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7858    3.7013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2244    4.8508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2420    1.6846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6896    2.1870    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8492    1.3973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5086    3.9292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8359    4.3744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0161    2.1709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9357    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2271   10.3915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2228    9.6495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2513   10.7360    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3003    8.3978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2694    1.5472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4363    2.3208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6897    1.6971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8565    2.4707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1099    1.8469    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.5010    3.0137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1964    0.4496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4828    4.1196    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.1428    6.0711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1554    3.6744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5626    6.7819    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.4701    6.5163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8975   10.1074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1648   12.1333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0012    8.4335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3472    7.9324    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.7546    5.7040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3573    5.6175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5596    8.6324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0240    7.4378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  5  4  1  6  0  0  0
  6 11  1  1  0  0  0
 11 12  1  0  0  0  0
  8 13  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  6  0  0  0
 15 17  1  6  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 20  1  0  0  0  0
 20 18  1  1  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 29  1  0  0  0  0
 29 36  1  1  0  0  0
 31 37  1  1  0  0  0
 34 38  1  6  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  6  0  0  0
 41 42  1  0  0  0  0
 40 43  2  0  0  0  0
 40 44  1  0  0  0  0
 15 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  2  0  0  0  0
 43 49  1  0  0  0  0
 49 50  2  0  0  0  0
 50 51  1  0  0  0  0
 51 52  2  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 53 55  1  6  0  0  0
 56 57  1  0  0  0  0
 56 58  1  1  0  0  0
 57 59  1  0  0  0  0
 57 60  2  0  0  0  0
 47 61  1  0  0  0  0
 47 62  1  6  0  0  0
 61 63  2  0  0  0  0
 59 64  1  0  0  0  0
 59 65  1  6  0  0  0
 65 66  1  0  0  0  0
 64 67  1  1  0  0  0
 64 63  1  0  0  0  0
 56 54  1  0  0  0  0
 63 68  1  0  0  0  0
M  END
>  <Mol_ID> (71)
74

>  <Formula> (71)
C53H83NO14

>  <MolWeight> (71)
958.22442

>  <Cat> (71)
S1120

>  <Name> (71)
Everolimus (RAD001)

>  <Synonyms> (71)
Certican, Zortress, Afinitor

>  <Target> (71)
mTOR

>  <Form> (71)
Free Base

>  <CAS> (71)
159351-69-6

>  <URL> (71)
http://www.selleckchem.com/products/Everolimus(RAD001).html

$$$$
TW 37.cdx
csChFnd80/03062013462D

 41 44  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    8.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    8.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.0830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.2903    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    7.6854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.9879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    3.4951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    5.5879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3158    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3158    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7322    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7322    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9446    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1571    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1571    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9446    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9446    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7364    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1529    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  5 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  2  0  0  0  0
 12 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 12  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 22  1  0  0  0  0
 24 29  1  0  0  0  0
 25 30  1  0  0  0  0
 26 31  1  0  0  0  0
 27 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 33  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
M  END
>  <Mol_ID> (72)
75

>  <Formula> (72)
C33H35NO6S

>  <MolWeight> (72)
573.6991

>  <Cat> (72)
S1121

>  <Name> (72)
TW-37

>  <Synonyms> (72)
N/A

>  <Target> (72)
Bcl-2 

>  <Form> (72)
Free Base

>  <CAS> (72)
877877-35-5

>  <URL> (72)
http://www.selleckchem.com/products/TW-37.html

$$$$
726169-73-9.cdx
csChFnd80/03062013462D

 30 33  0  0  0  0  0  0  0  0999 V2000
   13.3368    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  2  7  2  0  0  0  0
  1  8  2  0  0  0  0
  1  9  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 12 17  2  0  0  0  0
 11 12  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 18 23  2  0  0  0  0
 14 19  1  0  0  0  0
 10 11  1  0  0  0  0
  5 10  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 24 29  2  0  0  0  0
 25 30  1  0  0  0  0
  9 24  1  0  0  0  0
M  END
>  <Mol_ID> (73)
76

>  <Formula> (73)
C23H20N6O

>  <MolWeight> (73)
396.4445

>  <Cat> (73)
S1122

>  <Name> (73)
Mocetinostat (MGCD0103)

>  <Synonyms> (73)
N/A 

>  <Target> (73)
HDAC 

>  <Form> (73)
Free Base

>  <CAS> (73)
726169-73-9

>  <URL> (73)
http://www.selleckchem.com/products/MGCD0103(Mocetinostat).html

$$$$
SRT1720.cdx
csChFnd80/03062013462D

 35 39  0  0  0  0  0  0  0  0999 V2000
    3.6373   11.9416    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   11.2416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.8416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.1416    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.8416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.1416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.8416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   11.2416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   11.9416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   11.2416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   11.9416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   13.3416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   11.2416    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870   11.9416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   11.2416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119   11.9416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119   13.3416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   14.0416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870   13.3416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8321    6.3557    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.3995    7.6872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9995    7.6872    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5669    6.3557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.5328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8321    9.0187    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    9.8416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5669    9.0187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2354    5.9231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9443    4.5537    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6128    4.1211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3217    2.7517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3622    1.8149    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6936    2.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9847    3.6169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1814    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  1 10  1  0  0  0  0
  5 10  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
  2 11  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 14 19  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 20 24  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 21 25  2  0  0  0  0
 22 27  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 29 34  1  0  0  0  0
 28 29  1  0  0  0  0
 23 28  1  0  0  0  0
 15 26  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
>  <Mol_ID> (74)
77

>  <Formula> (74)
C25H24ClN7OS

>  <MolWeight> (74)
506.02236

>  <Cat> (74)
S1129

>  <Name> (74)
SRT1720 HCl

>  <Synonyms> (74)
N/A

>  <Target> (74)
Sirtuin

>  <Form> (74)
Hydrochloride

>  <CAS> (74)
1001645-58-4

>  <URL> (74)
http://www.selleckchem.com/products/SRT1720.html

$$$$
ino-1001.cdx
csChFnd80/03062013462D

 10 10  0  0  0  0  0  0  0  0999 V2000
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
M  END
>  <Mol_ID> (75)
78

>  <Formula> (75)
C7H8N2O

>  <MolWeight> (75)
136.15122

>  <Cat> (75)
S1132

>  <Name> (75)
INO-1001 (3-Aminobenzamide)

>  <Synonyms> (75)
N/A

>  <Target> (75)
PARP 

>  <Form> (75)
Free Base

>  <CAS> (75)
3544-24-9

>  <URL> (75)
http://www.selleckchem.com/products/INO-1001.html

$$$$
mln8237.cdx
csChFnd80/03062013462D

 37 41  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0024    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7898    2.0089    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1276    2.4216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6391    3.7248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9391    4.9372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5547    5.1459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5285    4.1937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0391    3.7248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7391    4.9372    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0391    6.1497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6391    6.1497    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2432    6.5108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9054    6.9235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8791    5.9712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1907    4.6063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5460    6.3824    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.7367    7.3579    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1367    7.3579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8367    6.1455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2367    6.1455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9367    7.3579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2367    8.5703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8367    8.5703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9343    4.9372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2367    3.7290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3318    7.3579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0294    8.5661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0294    6.1497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 10  1  0  0  0  0
 13 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 14  1  0  0  0  0
 15 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 16  1  0  0  0  0
 23 25  1  0  0  0  0
 19 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 27  1  0  0  0  0
 29 33  1  0  0  0  0
 33 34  1  0  0  0  0
 30 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
M  END
>  <Mol_ID> (76)
79

>  <Formula> (76)
C27H20ClFN4O4

>  <MolWeight> (76)
518.9235032

>  <Cat> (76)
S1133

>  <Name> (76)
MLN8237 (Alisertib)

>  <Synonyms> (76)
Alisertib

>  <Target> (76)
Aurora Kinase

>  <Form> (76)
Free Base

>  <CAS> (76)
1028486-01-2

>  <URL> (76)
http://www.selleckchem.com/products/MLN8237.html

$$$$
XL-184 free base.cdx
csChFnd80/03062013462D

 37 41  0  0  0  0  0  0  0  0999 V2000
    4.8413    7.5051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.1051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    5.4051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    6.1051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    7.5051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    8.2051    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    8.2051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    7.5051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    6.1051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    5.4051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    8.2027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    5.4076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.1051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.5051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.0100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    3.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    1.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    1.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    1.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    3.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    4.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    1.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    1.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    3.3051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7322    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    3.3051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9404    1.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1529    1.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3653    1.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3653    3.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1529    4.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9404    3.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5735    4.0076    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.6157    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0157    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  2  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 11 14  1  0  0  0  0
  3 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 23 26  2  0  0  0  0
 25 27  1  0  0  0  0
 25 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 29  1  0  0  0  0
 32 35  1  0  0  0  0
 24 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 24  1  0  0  0  0
M  END
>  <Mol_ID> (77)
80

>  <Formula> (77)
C28H24FN3O5

>  <MolWeight> (77)
501.5056632

>  <Cat> (77)
S1119

>  <Name> (77)
Cabozantinib (XL184, BMS-907351)

>  <Synonyms> (77)
N/A

>  <Target> (77)
VEGFR, c-Met, Flt, Tie-2, c-Kit

>  <Form> (77)
Free Base

>  <CAS> (77)
849217-68-1

>  <URL> (77)
http://www.selleckchem.com/products/XL184.html

$$$$
AT9283.cdx
csChFnd80/03062013462D

 28 32  0  0  0  0  0  0  0  0999 V2000
   13.5255    2.4098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1561    2.1187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7234    0.7873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2193    3.1591    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9834    6.3232    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6519    6.7559    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8290    5.6232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6519    4.4906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9834    4.9232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4290    5.6232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6061    4.4906    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6061    6.7559    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.0232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3232    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4622    1.3694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7533    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7937    0.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  5  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 10 14  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 12 18  2  0  0  0  0
 13 15  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 20 25  1  0  0  0  0
 19 23  1  0  0  0  0
 16 19  1  0  0  0  0
  7 10  1  0  0  0  0
  4  8  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 26 28  1  0  0  0  0
  1 26  1  0  0  0  0
M  END
>  <Mol_ID> (78)
81

>  <Formula> (78)
C19H23N7O2

>  <MolWeight> (78)
381.43162

>  <Cat> (78)
S1134

>  <Name> (78)
AT9283

>  <Synonyms> (78)
N/A

>  <Target> (78)
Bcr-Abl, JAK, Aurora Kinase

>  <Form> (78)
Free Base

>  <CAS> (78)
896466-04-9

>  <URL> (78)
http://www.selleckchem.com/products/AT9283.html

$$$$
Malotilate.cdx
csChFnd80/03062013462D

 18 18  0  0  0  0  0  0  0  0999 V2000
    6.0622    4.2544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7171    1.3315    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9824    1.3315    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.5497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.6544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
  3  6  2  0  0  0  0
  3  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  8 12  1  0  0  0  0
  2  9  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
  5 13  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
  7 16  1  0  0  0  0
M  END
>  <Mol_ID> (79)
82

>  <Formula> (79)
C12H16O4S2

>  <MolWeight> (79)
288.38304

>  <Cat> (79)
S1137

>  <Name> (79)
Malotilate

>  <Synonyms> (79)
N/A

>  <Target> (79)
Others

>  <Form> (79)
Free Base

>  <CAS> (79)
59937-28-9 

>  <URL> (79)
http://www.selleckchem.com/products/Malotilate.html

$$$$
untitled.cdx
csChFnd80/03062013462D

 31 32  0  0  0  0  0  0  0  0999 V2000
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9995    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3995    0.1876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    0.7000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    2.1000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    4.2000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   16.9741    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    3.5000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  6  0  0  0
  2  7  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  9 14  2  0  0  0  0
  8  9  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 15 16  1  0  0  0  0
 12 15  1  0  0  0  0
  3  8  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 19 24  2  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 21 25  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 22 29  1  0  0  0  0
  5 19  1  0  0  0  0
M  END
>  <Mol_ID> (80)
83

>  <Formula> (80)
C19H18F3N3O6

>  <MolWeight> (80)
441.3579296

>  <Cat> (80)
S1140

>  <Name> (80)
Andarine (GTX-007)

>  <Synonyms> (80)
GTX-007

>  <Target> (80)
Androgen Receptor 

>  <Form> (80)
Free Base

>  <CAS> (80)
401900-40-1

>  <URL> (80)
http://www.selleckchem.com/products/Andarine.html

$$$$
untitled.cdx
csChFnd80/03062013462D

 42 43  0  0  0  0  0  0  0  0999 V2000
    4.8497   11.9049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    9.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831   11.9049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664   12.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664   14.0073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   12.6049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   11.9049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   12.6049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   11.9049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4870    5.6049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7210    5.8854    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1243    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0780    6.2490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9717    7.0679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5764    6.9528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0780    7.6538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8656    8.3538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8656    9.7587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0780   10.4587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6532   10.4587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6532   11.8587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4407    9.7587    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    8.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  2  0  0  0  0
  1  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  2 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  1  0  0  0
 13 19  1  6  0  0  0
 16 20  1  0  0  0  0
 16 21  1  6  0  0  0
 20 22  1  6  0  0  0
 20 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  1  0  0  0
 27 32  1  0  0  0  0
 27 33  1  1  0  0  0
 32 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 41  4  1  0  0  0  0
  3 42  2  0  0  0  0
 17 18  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 33 34  1  0  0  0  0
M  END
>  <Mol_ID> (81)
84

>  <Formula> (81)
C31H43N3O8

>  <MolWeight> (81)
585.68842

>  <Cat> (81)
S1141

>  <Name> (81)
17-AAG (Tanespimycin)

>  <Synonyms> (81)
N/A 

>  <Target> (81)
HSP

>  <Form> (81)
Free Base

>  <CAS> (81)
75747-14-7

>  <URL> (81)
http://www.selleckchem.com/products/17-AAG(Geldanamycin).html

$$$$

csChFnd80/03062013462D

 32 35  0  0  0  0  0  0  0  0999 V2000
   15.6809   -3.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6377   -4.7811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4590   -5.5036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2219   -4.8572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2651   -3.5110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4946   -2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4590   -6.9032    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.0393   -3.0440    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.7627   -4.1491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8513   -5.2230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1596   -4.2418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0095   -5.5572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9389   -6.9554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0050   -7.6276    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9194   -8.9717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6682   -9.6438    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5025   -8.9717    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5881   -7.6276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1489   -9.3872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3979   -8.2712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2874   -7.2122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8984   -5.8673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9999   -8.1969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2999   -6.9845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8999   -6.9845    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1999   -5.7720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1999   -8.1969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8999   -9.4093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1999  -10.6219    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2999   -9.4093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8999  -11.8342    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7999  -10.6219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  1  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  2  1  0  0  0  0
  9 11  1  0  0  0  0
  4 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 13  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 18  2  0  0  0  0
 21 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  1  0  0  0
 25 27  1  6  0  0  0
M  END
>  <Mol_ID> (82)
85

>  <Formula> (82)
C22H24FN5O4

>  <MolWeight> (82)
441.4554632

>  <Cat> (82)
S1138

>  <Name> (82)
Brivanib alaninate (BMS-582664)

>  <Synonyms> (82)
N/A 

>  <Target> (82)
VEGFR, FGFR

>  <Form> (82)
Alaninate

>  <CAS> (82)
649735-63-7

>  <URL> (82)
http://www.selleckchem.com/products/Brivanib-alaninate.html

$$$$
17-DMAG.cdx
csChFnd80/03062013462D

 45 45  0  0  0  0  0  0  0  0999 V2000
    7.5791   11.9049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5791   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7957    9.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0124   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0124   11.9049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7957   12.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7957   14.0073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3666   12.6049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1542   11.9049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9418   12.6049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7293   11.9049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3666    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3666    8.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5791    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5791    6.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7915    5.6000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3666    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3666    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1542    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7915    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0039    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5791    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0039    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2164    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4288    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.2164    5.6049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4503    5.8854    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.4288    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6412    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6412    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8537    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.8073    6.2490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7010    7.0679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3058    6.9528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8073    7.6538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5949    8.3538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5949    9.7587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8073   10.4587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3825   10.4587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3825   11.8587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1700    9.7587    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7957    8.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5169   12.6049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7293   10.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   11.6561    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  2  0  0  0  0
  1  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  2 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  1  0  0  0
 13 19  1  6  0  0  0
 16 20  1  0  0  0  0
 16 21  1  6  0  0  0
 20 22  1  6  0  0  0
 20 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  1  0  0  0
 27 32  1  0  0  0  0
 27 33  1  1  0  0  0
 32 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 41  4  1  0  0  0  0
  3 42  2  0  0  0  0
 11 43  1  0  0  0  0
 11 44  1  0  0  0  0
 17 18  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 33 34  1  0  0  0  0
M  END
>  <Mol_ID> (83)
86

>  <Formula> (83)
C32H49ClN4O8

>  <MolWeight> (83)
653.20646

>  <Cat> (83)
S1142

>  <Name> (83)
17-DMAG HCl (Alvespimycin)

>  <Synonyms> (83)
NSC 707545 

>  <Target> (83)
HSP

>  <Form> (83)
Hydrochloride

>  <CAS> (83)
467214-21-7

>  <URL> (83)
http://www.selleckchem.com/products/17-DMAG,Hydrochloride-Salt.html

$$$$
AG-490.cdx
csChFnd80/03062013462D

 22 23  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    3.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    3.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.7903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.8830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    3.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8825    2.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8825    1.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0949    0.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    1.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    2.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0949    3.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  3  0  0  0  0
 11 14  1  0  0  0  0
 11 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
M  END
>  <Mol_ID> (84)
87

>  <Formula> (84)
C17H14N2O3

>  <MolWeight> (84)
294.30466

>  <Cat> (84)
S1143

>  <Name> (84)
AG-490 (Tyrphostin B42)

>  <Synonyms> (84)
N/A

>  <Target> (84)
JAK, EGFR

>  <Form> (84)
Free Base

>  <CAS> (84)
133550-30-8 

>  <URL> (84)
http://www.selleckchem.com/products/AG-490.html

$$$$
untitled.cdx
csChFnd80/03062013462D

 25 27  0  0  0  0  0  0  0  0999 V2000
    2.3342    2.0521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0683    0.6776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2934    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3165    0.9557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7236    2.2240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3785    3.0752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4776    4.1468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7866    4.4144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6910    0.6898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6085    1.7473    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.9830    1.4814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5758    0.2131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9652    0.3849    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2311    1.7595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0061    2.4371    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.4994    2.3523    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6470    1.5503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5262    0.1555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9153    2.1431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0628    1.3412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3311    1.9340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4519    3.3288    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.3043    4.1307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0360    3.5379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 12  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 20  1  0  0  0  0
M  END
>  <Mol_ID> (85)
89

>  <Formula> (85)
C17H24N4O2S2

>  <MolWeight> (85)
380.52806

>  <Cat> (85)
S1145

>  <Name> (85)
SNS-032 (BMS-387032)

>  <Synonyms> (85)
BMS-387032

>  <Target> (85)
CDK 

>  <Form> (85)
Free Base

>  <CAS> (85)
345627-80-7

>  <URL> (85)
http://www.selleckchem.com/products/SNS-032.html

$$$$
untitled.cdx
csChFnd80/03062013462D

 37 40  0  0  0  0  0  0  0  0999 V2000
    9.6658    9.0410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6658    7.6410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8783    6.9410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0907    7.6410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0907    9.0410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8783    9.7410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3031    6.9410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5156    7.6410    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5156    9.0410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3031    9.7410    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3031    5.5459    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5114    4.8483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6577    3.4560    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.0271    3.1649    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.7271    4.3773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7903    5.4177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1146    4.5231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9346    3.3944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3221    3.5403    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.3672    2.1199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.1422    2.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4576    9.7386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2494    9.0410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    9.7386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8329    9.0410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    9.7386    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    9.0410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247   11.1337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165   11.8313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    9.7386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.0410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5728    1.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3957    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7880    0.1463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3574    1.4253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5345    2.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7449    1.5711    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 12  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  1  0  0  0  0
  1 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 21 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 21  1  0  0  0  0
 35 37  1  0  0  0  0
M  END
>  <Mol_ID> (86)
90

>  <Formula> (86)
C26H30FN7O3

>  <MolWeight> (86)
507.5599032

>  <Cat> (86)
S1147

>  <Name> (86)
Barasertib (AZD1152-HQPA)

>  <Synonyms> (86)
AZD1152 

>  <Target> (86)
Aurora Kinase

>  <Form> (86)
Free Base

>  <CAS> (86)
722544-51-6

>  <URL> (86)
http://www.selleckchem.com/products/AZD1152-HQPA.html

$$$$
Docetaxel.cdx
csChFnd80/03062013462D

 58 63  0  0  0  0  0  0  0  0999 V2000
   12.9668    1.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5033    0.1820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8914    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7431    1.1112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2066    2.4043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8185    2.5863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2839    3.8749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9006    4.0563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1326    4.9822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6947    7.3960    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   16.0940    7.3505    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.8330    8.5396    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.1727    9.7741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7734    9.8196    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.0344    8.6305    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.2831    6.6115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1728    8.1336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4734   11.0320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7173    9.9891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8454    9.3695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2500   10.7046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4461    9.4149    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9543   10.7205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4245    8.4576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1900    7.7973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1596    7.5688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5548    7.5688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8572    8.7771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9338    6.2904    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.5981    6.2709    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.6893    6.0154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6759    5.0288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2650    4.9351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6993    5.6301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3595    6.0361    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9818    8.4949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2801    5.1522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5060    3.7754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4267    2.8914    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.8112    3.2827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1214    3.3842    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6526    1.5147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8956    4.7609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0421    2.5002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7369    2.9929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9787    5.6480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7520    7.0295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4422    7.5240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3591    6.6369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5858    5.2554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6575    2.1090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5110    4.3697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    2.6017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2730    1.7177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1264    3.9784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.9640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0235    5.3899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3148    3.6812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 10  1  0  0  0  0
 12 17  1  1  0  0  0
 16 17  1  0  0  0  0
 14 18  1  1  0  0  0
 15 19  1  1  0  0  0
 15 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  1  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 29 30  1  0  0  0  0
 30 10  1  0  0  0  0
 11 31  1  6  0  0  0
 31 32  1  0  0  0  0
 30  9  1  6  0  0  0
 29 34  1  0  0  0  0
 34 35  1  0  0  0  0
 25 35  1  0  0  0  0
 25 36  1  0  0  0  0
 35 37  1  6  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  2  0  0  0  0
 39 41  1  0  0  0  0
 39 42  1  6  0  0  0
 41 43  1  0  0  0  0
 41 44  1  1  0  0  0
 44 45  1  0  0  0  0
 43 46  2  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 50 43  1  0  0  0  0
 11 16  1  1  0  0  0
 26 29  1  0  0  0  0
 29 33  1  1  0  0  0
 45 51  1  0  0  0  0
 45 52  2  0  0  0  0
 51 53  1  0  0  0  0
 53 54  1  0  0  0  0
 53 55  1  0  0  0  0
 53 56  1  0  0  0  0
 32 57  1  0  0  0  0
 32 58  2  0  0  0  0
M  END
>  <Mol_ID> (87)
91

>  <Formula> (87)
C43H53NO14

>  <MolWeight> (87)
807.87922

>  <Cat> (87)
S1148

>  <Name> (87)
Docetaxel (Taxotere)

>  <Synonyms> (87)
N/A 

>  <Target> (87)
Microtubule Associated

>  <Form> (87)
Free Base

>  <CAS> (87)
114977-28-5

>  <URL> (87)
http://www.selleckchem.com/products/Docetaxel(Taxotere).html

$$$$
Paclitaxel.cdx
csChFnd80/03062013462D

 62 68  0  0  0  0  0  0  0  0999 V2000
    0.4367    9.8987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.5685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9336    7.5253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3039    7.8122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7406    9.1424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8069   10.1856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1061    9.4283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5412   10.7538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0365    8.3887    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4020    8.6746    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3324    7.6350    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8371   10.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2074   10.2871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6441   11.6172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7105   12.6605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3402   12.3735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9035   11.0434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6979    7.9209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8972    6.3094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6283    6.8813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1331    9.2464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9938    7.1672    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.9274    6.1240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2977    6.4109    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.7344    7.7411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8008    8.7843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4305    8.4974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5001    9.5370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0599    7.3059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7740    8.6714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8440    9.7179    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.2143   10.0048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1464   10.9262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8440   12.1344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2391   12.1344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1464   13.3426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6494   11.3304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1479    8.9616    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.0704    7.5638    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   17.2422    6.7977    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.4916    7.4295    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.5691    8.8274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3972    9.5934    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.4063   10.3326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3972   10.9885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1234    6.1802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8740    5.5484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2026    5.8673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4885    4.5018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8141    4.0666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4489    3.5714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6956    6.3334    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.1573    5.0169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2480    3.9587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7097    2.6422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8770    4.2171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0855    2.3829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5488    1.0618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6364    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2606    0.2593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7973    1.5804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2977    5.0158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  1  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  6  0  0  0
 18 20  1  0  0  0  0
 18 21  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  1  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 22  1  0  0  0  0
 27 28  1  0  0  0  0
 22 20  1  6  0  0  0
 25 29  1  0  0  0  0
 25 30  1  0  0  0  0
 26 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  1  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
 32 37  2  0  0  0  0
 32 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 38  1  0  0  0  0
 38 44  1  1  0  0  0
 43 45  1  1  0  0  0
 41 46  1  1  0  0  0
 40 47  1  0  0  0  0
 47 46  1  0  0  0  0
 40 48  1  6  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 51  2  0  0  0  0
 24 52  1  0  0  0  0
 52 39  1  0  0  0  0
 52 53  1  6  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 54 56  2  0  0  0  0
 55 57  2  0  0  0  0
 57 58  1  0  0  0  0
 58 59  2  0  0  0  0
 59 60  1  0  0  0  0
 60 61  2  0  0  0  0
 61 55  1  0  0  0  0
 24 62  1  0  0  0  0
M  END
>  <Mol_ID> (88)
92

>  <Formula> (88)
C47H51NO14

>  <MolWeight> (88)
853.90614

>  <Cat> (88)
S1150

>  <Name> (88)
Paclitaxel (Taxol)

>  <Synonyms> (88)
N/A 

>  <Target> (88)
Microtubule Associated

>  <Form> (88)
Free Base

>  <CAS> (88)
33069-62-4

>  <URL> (88)
http://www.selleckchem.com/products/Paclitaxel(Taxol).html

$$$$
untitled.cdx
csChFnd80/03062013462D

 27 29  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7976    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.3957    3.8595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4092    4.8460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7604    4.1496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6971    3.1091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0666    3.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4992    4.7317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5624    5.7721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1930    5.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2660    1.7823    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2595    6.5178    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.0001    2.3634    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3647    2.6535    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.0747    4.0182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6548    1.2888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7294    2.9436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1605    4.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1740    5.2569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  1 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 14 19  1  0  0  0  0
 18 20  1  0  0  0  0
 15 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  2  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
>  <Mol_ID> (89)
93

>  <Formula> (89)
C17H14ClF2N3O3S

>  <MolWeight> (89)
413.8261664

>  <Cat> (89)
S1152

>  <Name> (89)
PLX-4720

>  <Synonyms> (89)
N/A

>  <Target> (89)
Raf 

>  <Form> (89)
Free Base

>  <CAS> (89)
918505-84-7

>  <URL> (89)
http://www.selleckchem.com/products/PLX-4720.html

$$$$
untitled.cdx
csChFnd80/03062013462D

 26 28  0  0  0  0  0  0  0  0999 V2000
    6.0380    2.1172    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2576    2.8047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2720    4.2047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0668    4.9172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8472    4.2296    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8328    2.8297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5846    2.3584    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4191    3.4826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6079    4.6236    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0021    1.0272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3637    0.7231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6174    2.1445    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4164    2.8545    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2010    2.1694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4307    4.2496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2297    4.9596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0811    6.3123    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2996    6.9919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3202    8.3870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5272    9.0963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5272   10.4963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3202   11.1870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1131   10.4963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1131    9.0963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  3  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
  6 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 14 17  1  1  0  0  0
 17 18  1  0  0  0  0
  4 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 21  1  0  0  0  0
M  END
>  <Mol_ID> (90)
94

>  <Formula> (90)
C19H26N6O

>  <MolWeight> (90)
354.44934

>  <Cat> (90)
S1153

>  <Name> (90)
Roscovitine (Seliciclib, CYC202) 

>  <Synonyms> (90)
N/A 

>  <Target> (90)
CDK 

>  <Form> (90)
Free Base

>  <CAS> (90)
186692-46-6 

>  <URL> (90)
http://www.selleckchem.com/products/Roscovitine.html

$$$$
S31-201.cdx
csChFnd80/03062013462D

 25 26  0  0  0  0  0  0  0  0999 V2000
    1.4000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8000    3.8249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2000    3.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9000    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3000    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0000    3.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3000    5.0373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9000    5.0373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0000    6.2497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4000    3.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1000    2.6124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1000    5.0373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  2  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
 20 22  1  0  0  0  0
 19 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
M  END
>  <Mol_ID> (91)
95

>  <Formula> (91)
C16H15NO7S

>  <MolWeight> (91)
365.3578

>  <Cat> (91)
S1155

>  <Name> (91)
NSC 74859 (S3I-201)

>  <Synonyms> (91)
N/A 

>  <Target> (91)
STAT

>  <Form> (91)
Free Base

>  <CAS> (91)
501919-59-1

>  <URL> (91)
http://www.selleckchem.com/products/S31-201.html

$$$$
Capecitabine.cdx
csChFnd80/03062013462D

 25 26  0  0  0  0  0  0  0  0999 V2000
    9.6995    3.5073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9161    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    3.5073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9161    4.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9161    5.6098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3452    4.2073    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9161    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.6286    3.6359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5687    4.6799    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.8663    5.8966    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.4921    5.6045    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.4357    7.1755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4517    6.5413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9610    4.5336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  2  0  0  0  0
  3  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  8  1  0  0  0  0
 12 14  1  6  0  0  0
 13 15  1  6  0  0  0
 11 16  1  1  0  0  0
  8  5  1  1  0  0  0
  2 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 18 24  2  0  0  0  0
 23 25  1  0  0  0  0
M  END
>  <Mol_ID> (92)
96

>  <Formula> (92)
C15H22FN3O6

>  <MolWeight> (92)
359.3500832

>  <Cat> (92)
S1156

>  <Name> (92)
Capecitabine (Xeloda)

>  <Synonyms> (92)
Captabin 

>  <Target> (92)
DNA/RNA Synthesis

>  <Form> (92)
Free Base

>  <CAS> (92)
154361-50-9

>  <URL> (92)
http://www.selleckchem.com/products/Capecitabine(Xeloda).html

$$$$
abt-751.cdx
csChFnd80/03062013462D

 26 28  0  0  0  0  0  0  0  0999 V2000
    2.4249    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.7000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.7622    6.4876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3622    8.9124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 14 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 20  1  0  0  0  0
 23 26  1  0  0  0  0
M  END
>  <Mol_ID> (93)
97

>  <Formula> (93)
C18H17N3O4S

>  <MolWeight> (93)
371.41028

>  <Cat> (93)
S1165

>  <Name> (93)
ABT-751 (E7010)

>  <Synonyms> (93)
N/A

>  <Target> (93)
Microtubule Associated

>  <Form> (93)
Free Base

>  <CAS> (93)
141430-65-1

>  <URL> (93)
http://www.selleckchem.com/products/ABT-751.html

$$$$
CP-724,714.cdx
csChFnd80/03062013462D

 35 38  0  0  0  0  0  0  0  0999 V2000
    9.6658    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6658    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8782    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0907    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0907    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8782    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3031    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5156    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5156    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3031    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3031    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5113    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4576    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2494    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8329    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7238    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9362    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9362    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7238    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5113    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7238    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1444    6.9903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3527    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3527    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5651    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7775    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7775    6.2927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.5651    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9858    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  1 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 12 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 12  1  0  0  0  0
 25 27  1  0  0  0  0
 24 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 29  1  0  0  0  0
 32 35  1  0  0  0  0
M  END
>  <Mol_ID> (94)
98

>  <Formula> (94)
C27H27N5O3

>  <MolWeight> (94)
469.53498

>  <Cat> (94)
S1167

>  <Name> (94)
CP-724714

>  <Synonyms> (94)
N/A

>  <Target> (94)
EGFR, HER2

>  <Form> (94)
Free Base

>  <CAS> (94)
537705-08-1

>  <URL> (94)
http://www.selleckchem.com/products/CP-724714.html

$$$$
TGX-221.cdx
csChFnd80/03062013462D

 27 30  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8413    0.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.9976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.9951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    6.9951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    8.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    9.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
  5 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20  6  1  0  0  0  0
 20 21  2  0  0  0  0
 18 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 22  1  0  0  0  0
M  END
>  <Mol_ID> (95)
99

>  <Formula> (95)
C21H24N4O2

>  <MolWeight> (95)
364.44086

>  <Cat> (95)
S1169

>  <Name> (95)
TGX-221

>  <Synonyms> (95)
N/A

>  <Target> (95)
PI3K

>  <Form> (95)
Free Base

>  <CAS> (95)
663619-89-4

>  <URL> (95)
http://www.selleckchem.com/products/TGX-221.html

$$$$
WZ3146.cdx
csChFnd80/03062013462D

 33 36  0  0  0  0  0  0  0  0999 V2000
    4.8413    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.1976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    2.7976    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5282    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5282    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7364    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9446    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1529    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9446    6.2879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3611    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  7  1  0  0  0  0
 10 13  1  0  0  0  0
  4 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
 25 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 31 33  2  0  0  0  0
M  END
>  <Mol_ID> (96)
100

>  <Formula> (96)
C24H25ClN6O2

>  <MolWeight> (96)
464.9473

>  <Cat> (96)
S1170

>  <Name> (96)
WZ3146

>  <Synonyms> (96)
N/A

>  <Target> (96)
EGFR

>  <Form> (96)
Free Base

>  <CAS> (96)
1214265-56-1

>  <URL> (96)
http://www.selleckchem.com/products/WZ3146.html

$$$$
cyc116.cdx
csChFnd80/03062013462D

 26 29  0  0  0  0  0  0  0  0999 V2000
    8.4744    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    4.8976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.8951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3865    4.3257    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.3233    5.3661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6233    6.5786    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2539    6.2875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2171    7.2210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7108    5.2203    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  1  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 15  1  0  0  0  0
  7 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24  7  2  0  0  0  0
 24 25  1  0  0  0  0
 22 26  1  0  0  0  0
M  END
>  <Mol_ID> (97)
101

>  <Formula> (97)
C18H20N6OS

>  <MolWeight> (97)
368.456

>  <Cat> (97)
S1171

>  <Name> (97)
CYC116

>  <Synonyms> (97)
N/A

>  <Target> (97)
Aurora Kinase, VEGFR

>  <Form> (97)
Free Base

>  <CAS> (97)
693228-63-6

>  <URL> (97)
http://www.selleckchem.com/products/CYC116.html

$$$$
untitled.cdx
csChFnd80/03062013462D

 25 28  0  0  0  0  0  0  0  0999 V2000
    9.3210   10.6773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3210    9.2773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5334    8.5773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7458    9.2773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7458   10.6773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5334   11.3773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2806    8.3405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8500    7.0615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2423    7.2079    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9159    8.6305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9294    7.6440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5818    8.0051    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5953    7.0186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2430    7.3810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2530    6.3910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6154    5.0387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9677    4.6764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9576    5.6663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6289    4.0522    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9900    2.7046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3623    0.3623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7146    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7046    0.9899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3422    2.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  3  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 20  1  0  0  0  0
M  END
>  <Mol_ID> (98)
102

>  <Formula> (98)
C21H20N4

>  <MolWeight> (98)
328.4103

>  <Cat> (98)
S1172

>  <Name> (98)
JNJ 26854165 (Serdemetan)

>  <Synonyms> (98)
N/A 

>  <Target> (98)
p53 

>  <Form> (98)
Free Base

>  <CAS> (98)
881202-45-5

>  <URL> (98)
http://www.selleckchem.com/products/JNJ-26854165.html

$$$$

csChFnd80/03062013462D

 35 38  0  0  0  0  0  0  0  0999 V2000
    7.6412   -7.6926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6412   -9.0926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8537   -9.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0661   -9.0926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0661   -7.6926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8537   -6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4330   -6.9950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4330   -5.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2206   -4.8950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0081   -5.5950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0081   -6.9950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2206   -7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7999   -4.8975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2743   -9.7903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4826   -9.0926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6951   -9.7927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.9075   -9.0926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9075   -7.6926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6951   -6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4826   -7.6926    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.1157   -6.9950    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   13.6951   -5.5975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9033   -4.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1157   -5.5999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3282   -4.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3282   -3.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1157   -2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9033   -3.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5364   -5.5975    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.7446   -4.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9529   -5.5975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7446   -3.5047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.1611   -4.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8537  -11.1878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0620  -11.8854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  7  1  0  0  0  0
 10 13  1  0  0  0  0
  4 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
 25 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 31 33  2  0  0  0  0
  3 34  1  0  0  0  0
 34 35  1  0  0  0  0
M  END
>  <Mol_ID> (99)
103

>  <Formula> (99)
C25H27ClN6O3

>  <MolWeight> (99)
494.97328

>  <Cat> (99)
S1173

>  <Name> (99)
WZ4002

>  <Synonyms> (99)
N/A

>  <Target> (99)
EGFR

>  <Form> (99)
Free Base

>  <CAS> (99)
1213269-23-8

>  <URL> (99)
http://www.selleckchem.com/products/WZ4002.html

$$$$
BIIB021 (CNF2024).cdx
csChFnd80/03062013462D

 22 24  0  0  0  0  0  0  0  0999 V2000
    1.2082    6.6890    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    5.2890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.5890    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.2890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.6890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    7.3890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    8.7842    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.5915    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    4.8564    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    5.9890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    7.1216    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3957    3.5295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7604    3.2395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1930    1.9080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5624    1.6169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4992    2.6573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0665    3.9888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6971    4.2799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2594    0.8712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9935    0.2901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3582    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8638    2.3673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  2  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  5  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 14 19  1  0  0  0  0
 15 20  1  0  0  0  0
 20 21  1  0  0  0  0
 16 22  1  0  0  0  0
M  END
>  <Mol_ID> (100)
104

>  <Formula> (100)
C14H15ClN6O

>  <MolWeight> (100)
318.7615

>  <Cat> (100)
S1175

>  <Name> (100)
BIIB021

>  <Synonyms> (100)
CNF2024

>  <Target> (100)
HSP

>  <Form> (100)
Free Base

>  <CAS> (100)
848695-25-0

>  <URL> (100)
http://www.selleckchem.com/products/BIIB021.html

$$$$
NPI2358.cdx
csChFnd80/03062013462D

 25 27  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.2676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.9652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.2676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.8676    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.1676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.8676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.2676    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.9676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    6.3628    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.1700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    0.7725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    2.8676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9616    2.2982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8984    3.3386    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1984    4.5510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8290    4.2599    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2517    0.9335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2149    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5785    0.5024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2885    1.8671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  8  1  0  0  0  0
 13 14  2  0  0  0  0
 11 15  2  0  0  0  0
 10 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 17  1  0  0  0  0
 18 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
M  END
>  <Mol_ID> (101)
105

>  <Formula> (101)
C19H20N4O2

>  <MolWeight> (101)
336.3877

>  <Cat> (101)
S1176

>  <Name> (101)
NPI-2358 (Plinabulin)

>  <Synonyms> (101)
N/A

>  <Target> (101)
VDA

>  <Form> (101)
Free Base

>  <CAS> (101)
714272-27-2

>  <URL> (101)
http://www.selleckchem.com/products/NPI-2358.html

$$$$

csChFnd80/03062013462D

 20 22  0  0  0  0  0  0  0  0999 V2000
    2.7999   -4.8950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7999   -6.2950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0123   -6.9950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2248   -6.2950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2248   -4.8950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0123   -4.1950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4372   -6.9950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6496   -6.2950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6496   -4.8950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4372   -4.1950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8579   -6.9926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8579   -8.3926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0703   -9.0926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2827   -8.3926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2827   -6.9926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0703   -6.2926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4372   -2.7999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0703   -4.8975    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4910   -6.2950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6992   -6.9926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
 10 17  2  0  0  0  0
 16 18  1  0  0  0  0
 15 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (102)
106

>  <Formula> (102)
C16H13NO3

>  <MolWeight> (102)
267.27932

>  <Cat> (102)
S1177

>  <Name> (102)
PD98059

>  <Synonyms> (102)
N/A

>  <Target> (102)
MEK

>  <Form> (102)
Free Base

>  <CAS> (102)
167869-21-8

>  <URL> (102)
http://www.selleckchem.com/products/PD-98059.html

$$$$
BAY 73-4506.cdx
csChFnd80/03062013462D

 33 35  0  0  0  0  0  0  0  0999 V2000
    2.8541    4.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1390    3.6487    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8287    2.4247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2335    2.4101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9486    3.6193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2589    4.8432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1161    1.2197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8034    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7161    1.2343    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3485    3.6047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0674    4.8060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4719    4.7732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2025    5.9732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4719    7.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0674    7.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3368    5.9732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1650    8.4223    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6025    5.9648    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.5649    8.4303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2557    9.6480    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2730    7.2226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6557    9.6587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3766    8.4529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7813    8.4529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4651    9.6587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7813   10.8645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3766   10.8645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8651    9.6587    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   15.4860   12.0742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7907   13.2893    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.8860   12.0688    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.1907   13.2839    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  5 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 15 18  1  0  0  0  0
 14 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
 26 29  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
M  END
>  <Mol_ID> (103)
107

>  <Formula> (103)
C21H15ClF4N4O3

>  <MolWeight> (103)
482.8154128

>  <Cat> (103)
S1178

>  <Name> (103)
Regorafenib (BAY 73-4506)

>  <Synonyms> (103)
BAY 73-4506

>  <Target> (103)
c-Kit, Raf, VEGFR

>  <Form> (103)
Free Base

>  <CAS> (103)
755037-03-7

>  <URL> (103)
http://www.selleckchem.com/products/BAY-73-4506.html

$$$$
wz8040.cdx
csChFnd80/03062013462D

 33 36  0  0  0  0  0  0  0  0999 V2000
    4.8413    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.1976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    2.7976    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    4.1951    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5282    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5282    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7364    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9446    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1529    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9446    6.2878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3611    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  7  1  0  0  0  0
 10 13  1  0  0  0  0
  4 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
 25 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 31 33  2  0  0  0  0
M  END
>  <Mol_ID> (104)
108

>  <Formula> (104)
C24H25ClN6OS

>  <MolWeight> (104)
481.0129

>  <Cat> (104)
S1179

>  <Name> (104)
WZ8040

>  <Synonyms> (104)
N/A

>  <Target> (104)
EGFR

>  <Form> (104)
Free Base

>  <CAS> (104)
1214265-57-2

>  <URL> (104)
http://www.selleckchem.com/products/WZ8040.html

$$$$
XAV-939.cdx
csChFnd80/03062013462D

 21 23  0  0  0  0  0  0  0  0999 V2000
    8.3951    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9951    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2951    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9951    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3951    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0951    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4903    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8903    2.4249    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.4903    1.0249    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.4903    3.8249    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    3.6373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1024    4.8455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  3 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 15  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
M  END
>  <Mol_ID> (105)
109

>  <Formula> (105)
C14H11F3N2OS

>  <MolWeight> (105)
312.3101496

>  <Cat> (105)
S1180

>  <Name> (105)
XAV-939

>  <Synonyms> (105)
N/A 

>  <Target> (105)
Wnt/beta-catenin

>  <Form> (105)
Free Base

>  <CAS> (105)
284028-89-3

>  <URL> (105)
http://www.selleckchem.com/products/XAV-939.html

$$$$
ENMD-2076.cdx
csChFnd80/03062013462D

 28 31  0  0  0  0  0  0  0  0999 V2000
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5464    8.6834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9158    8.3923    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7832    6.4306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8464    7.4710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4541    7.3246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  3  7  1  0  0  0  0
  8  9  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 10 15  2  0  0  0  0
  9 10  1  0  0  0  0
  1  8  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 16 20  1  0  0  0  0
 20 21  1  0  0  0  0
  7 18  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 22 27  1  0  0  0  0
 25 28  1  0  0  0  0
  5 22  1  0  0  0  0
M  END
>  <Mol_ID> (106)
110

>  <Formula> (106)
C21H25N7

>  <MolWeight> (106)
375.4701

>  <Cat> (106)
S1181

>  <Name> (106)
ENMD-2076

>  <Synonyms> (106)
N/A 

>  <Target> (106)
Flt, Aurora Kinase, VEGFR

>  <Form> (106)
Tartaric Acid 

>  <CAS> (106)
934353-76-1

>  <URL> (106)
http://www.selleckchem.com/products/ENMD-2076.html

$$$$
Ostarine(MK-2866).cdx
csChFnd80/03062013462D

 28 29  0  0  0  0  0  0  0  0999 V2000
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7870    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1870    0.1876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    0.7000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    2.1000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  6  0  0  0
  2  7  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
  8 13  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 10 14  1  0  0  0  0
 18 19  3  0  0  0  0
 11 18  1  0  0  0  0
  5  8  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 21 26  2  0  0  0  0
 20 21  1  0  0  0  0
 27 28  3  0  0  0  0
 24 27  1  0  0  0  0
  3 20  1  0  0  0  0
M  END
>  <Mol_ID> (107)
113

>  <Formula> (107)
C19H14F3N3O3

>  <MolWeight> (107)
389.3279696

>  <Cat> (107)
S1174

>  <Name> (107)
MK-2866 (GTx-024)

>  <Synonyms> (107)
Enobosarm, ostarine

>  <Target> (107)
Androgen Receptor

>  <Form> (107)
Free Base

>  <CAS> (107)
841205-47-8

>  <URL> (107)
http://www.selleckchem.com/products/Ostarine.html

$$$$
BIBR1532.cdx
csChFnd80/03062013462D

 25 27  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
 18 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
M  END
>  <Mol_ID> (108)
114

>  <Formula> (108)
C21H17NO3

>  <MolWeight> (108)
331.36458

>  <Cat> (108)
S1186

>  <Name> (108)
BIBR1532

>  <Synonyms> (108)
N/A

>  <Target> (108)
Telomerase

>  <Form> (108)
Free Base

>  <CAS> (108)
321674-73-1

>  <URL> (108)
http://www.selleckchem.com/products/BIBR1532.html

$$$$
Anastrozole.cdx
csChFnd80/03062013462D

 22 23  0  0  0  0  0  0  0  0999 V2000
    2.4165    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    6.2854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.1903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.1903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1161    5.7160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0529    6.7564    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3529    7.9688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9835    7.6778    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  2 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
  8 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22  8  1  0  0  0  0
 12 13  3  0  0  0  0
 17 18  3  0  0  0  0
M  END
>  <Mol_ID> (109)
115

>  <Formula> (109)
C17H19N5

>  <MolWeight> (109)
293.36626

>  <Cat> (109)
S1188

>  <Name> (109)
Anastrozole

>  <Synonyms> (109)
Arimidex 

>  <Target> (109)
Aromatase

>  <Form> (109)
Free Base

>  <CAS> (109)
120511-73-1

>  <URL> (109)
http://www.selleckchem.com/products/Anastrozole.html

$$$$
Aprepitant.cdx
csChFnd80/03062013462D

 37 40  0  0  0  0  0  0  0  0999 V2000
   12.1909    5.9819    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1277    4.9415    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4277    3.7290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0583    4.0201    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9971    2.4501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.4124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2746    6.1124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4870    5.4124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.0124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    9.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   10.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    9.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    8.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   11.7124    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.1124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.4124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    2.4249    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.5124    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7622    2.4249    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.5124    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.3622    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  5  2  0  0  0  0
  3  6  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  8 13  1  0  0  0  0
  7 10  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 14 19  2  0  0  0  0
 17 20  1  0  0  0  0
  9 14  1  6  0  0  0
 22 23  1  1  0  0  0
 21 22  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 24 29  2  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
 28 30  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 34 37  1  0  0  0  0
 26 34  1  0  0  0  0
 22 24  1  0  0  0  0
  8 21  1  6  0  0  0
  5  7  1  0  0  0  0
M  END
>  <Mol_ID> (110)
116

>  <Formula> (110)
C23H21F7N4O3

>  <MolWeight> (110)
534.4266624

>  <Cat> (110)
S1189

>  <Name> (110)
Aprepitant (MK-0869)

>  <Synonyms> (110)
MK-0869, MK-869, L-754030, Emend 

>  <Target> (110)
Substance P

>  <Form> (110)
Free Base

>  <CAS> (110)
170729-80-3

>  <URL> (110)
http://www.selleckchem.com/products/Aprepitant.html

$$$$
bicalutamide.cdx
csChFnd80/03062013462D

 29 30  0  0  0  0  0  0  0  0999 V2000
    7.0000    8.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    7.7000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.4876    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000   10.1249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    8.9124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9124    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    6.4876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4876    5.6000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.8876    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0876    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4876    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2751    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2751    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4876    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4876    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000   10.1249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000   10.1249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000   11.3373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000   12.5497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000   12.5497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000   11.3373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000   11.3373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000   12.7373    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    9.9373    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   11.3373    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000   13.7622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000   14.9746    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 11 16  2  0  0  0  0
 14 17  1  0  0  0  0
  8 11  1  0  0  0  0
  3  8  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 18 23  2  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 20 24  1  0  0  0  0
 28 29  3  0  0  0  0
 21 28  1  0  0  0  0
  5 18  1  0  0  0  0
M  END
>  <Mol_ID> (111)
117

>  <Formula> (111)
C18H14F4N2O4S

>  <MolWeight> (111)
430.3733728

>  <Cat> (111)
S1190

>  <Name> (111)
Bicalutamide (Casodex)

>  <Synonyms> (111)
N/A 

>  <Target> (111)
Androgen Receptor, P450

>  <Form> (111)
Free Base

>  <CAS> (111)
90357-06-5

>  <URL> (111)
http://www.selleckchem.com/products/Bicalutamide(Casodex).html

$$$$
Fulvestrant.cdx
csChFnd80/03062013462D

 44 47  0  0  0  0  0  0  0  0999 V2000
    1.2124   16.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   17.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   18.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   15.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   16.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   15.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   16.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622   17.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746   18.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6061   17.7674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4290   18.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6061   20.0326    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746   19.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2746   21.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   20.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   19.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   18.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373   17.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   15.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0387   21.3641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   15.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   14.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   13.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   11.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6497    1.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2497    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2497    2.8000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.4497    1.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   16.8000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   18.9000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   16.8000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  1  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  1  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
  8 17  1  0  0  0  0
 17 18  1  0  0  0  0
  3 18  1  0  0  0  0
  5 18  2  0  0  0  0
  1 19  1  0  0  0  0
 12 20  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 30 31  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 36 39  1  0  0  0  0
 35 40  1  0  0  0  0
 35 41  1  0  0  0  0
 30 32  1  0  0  0  0
 29 30  1  0  0  0  0
  7 21  1  6  0  0  0
 17 42  1  6  0  0  0
  8 43  1  1  0  0  0
  9 44  1  6  0  0  0
M  END
>  <Mol_ID> (112)
118

>  <Formula> (112)
C32H47F5O3S

>  <MolWeight> (112)
606.770796

>  <Cat> (112)
S1191

>  <Name> (112)
Fulvestrant (Faslodex)

>  <Synonyms> (112)
N/A 

>  <Target> (112)
Estrogen/progestogen Receptor

>  <Form> (112)
Free Base

>  <CAS> (112)
129453-61-8

>  <URL> (112)
http://www.selleckchem.com/products/Fulvestrant.html

$$$$
Raltitrexed.cdx
csChFnd80/03062013462D

 32 34  0  0  0  0  0  0  0  0999 V2000
    4.9695    0.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8232    2.2152    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5442    2.7847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4116    1.9618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326    2.5312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8369    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2485    0.2535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9863    3.9235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9558    3.0381    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8095    4.4305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5305    4.9999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9421    5.2534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9421    6.6534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2736    7.0860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0965    5.9534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2736    4.8207    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.4965    5.9534    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1965    4.7409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7965    4.7409    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.4965    3.5285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7965    2.3161    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.3965    2.3161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6965    3.5285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2965    3.5285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5965    4.7409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2965    5.9534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6965    5.9534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3965    4.7409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6965    1.1036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8965    3.5285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1965    7.1658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  6  2  0  0  0  0
  1  7  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
 11 12  2  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 13 17  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 20 29  1  0  0  0  0
 24 29  2  0  0  0  0
 23 30  2  0  0  0  0
 21 31  1  0  0  0  0
 19 26  1  0  0  0  0
 18 19  1  0  0  0  0
 18 32  1  0  0  0  0
 16 18  1  0  0  0  0
 11 13  1  0  0  0  0
 10 11  1  0  0  0  0
  2 10  1  6  0  0  0
M  END
>  <Mol_ID> (113)
119

>  <Formula> (113)
C21H22N4O6S

>  <MolWeight> (113)
458.48758

>  <Cat> (113)
S1192

>  <Name> (113)
Raltitrexed (Tomudex)

>  <Synonyms> (113)
N/A 

>  <Target> (113)
DNA/RNA Synthesis

>  <Form> (113)
Free Base

>  <CAS> (113)
112887-68-0

>  <URL> (113)
http://www.selleckchem.com/products/Raltitrexed.html

$$$$
S119401 CUDC-101.cdx
csChFnd80/03062013462D

 32 34  0  0  0  0  0  0  0  0999 V2000
   14.5113    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5113    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7238    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9362    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9362    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7238    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2989    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0865    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0865    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2989    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7238    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9362    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1487    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3611    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3611    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1487    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9362    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5693    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7818    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8782    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6700    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8782    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6700    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4618    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  2  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 14 18  1  0  0  0  0
 18 19  3  0  0  0  0
  9 20  1  0  0  0  0
 20 21  1  0  0  0  0
  8 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 30 32  1  0  0  0  0
M  END
>  <Mol_ID> (114)
120

>  <Formula> (114)
C24H26N4O4

>  <MolWeight> (114)
434.48764

>  <Cat> (114)
S1194

>  <Name> (114)
CUDC-101

>  <Synonyms> (114)
N/A

>  <Target> (114)
HDAC, EGFR, HER2

>  <Form> (114)
Free Base

>  <CAS> (114)
1012054-59-9

>  <URL> (114)
http://www.selleckchem.com/products/CUDC-101.html

$$$$
Exemestane.cdx
csChFnd80/03062013462D

 25 28  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6061    3.7674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4290    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6061    6.0326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2746    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0387    7.3641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  1  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  1  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
  8 17  1  0  0  0  0
 17 18  1  0  0  0  0
  3 18  1  0  0  0  0
  5 18  1  0  0  0  0
 18 19  1  1  0  0  0
  1 20  2  0  0  0  0
 12 21  2  0  0  0  0
  6 22  2  0  0  0  0
 17 23  1  6  0  0  0
  8 24  1  1  0  0  0
  9 25  1  6  0  0  0
M  END
>  <Mol_ID> (115)
121

>  <Formula> (115)
C20H24O2

>  <MolWeight> (115)
296.40336

>  <Cat> (115)
S1196

>  <Name> (115)
Exemestane

>  <Synonyms> (115)
Aromasin

>  <Target> (115)
Aromatase

>  <Form> (115)
Free Base

>  <CAS> (115)
107868-30-4

>  <URL> (115)
http://www.selleckchem.com/products/Exemestane.html

$$$$
Cladribine.cdx
csChFnd80/03062013462D

 19 21  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.6157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.6157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7117    0.1463    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1041    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6735    1.2790    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5182    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.7109    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0382    1.5690    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0281    0.5791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2755    1.2147    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0565    2.5974    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6737    2.8164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0430    3.5839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3906    3.2229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5186    0.5813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  4  1  0  0  0  0
  2 10  1  0  0  0  0
  6 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 12  1  0  0  0  0
 15 17  1  6  0  0  0
 17 18  1  0  0  0  0
 14 19  1  1  0  0  0
 12  9  1  6  0  0  0
M  END
>  <Mol_ID> (116)
122

>  <Formula> (116)
C10H12ClN5O3

>  <MolWeight> (116)
285.68698

>  <Cat> (116)
S1199

>  <Name> (116)
Cladribine

>  <Synonyms> (116)
Leustatin

>  <Target> (116)
DNA/RNA Synthesis

>  <Form> (116)
Free Base

>  <CAS> (116)
4291-63-8

>  <URL> (116)
http://www.selleckchem.com/products/Cladribine.html

$$$$
decitabine (2¡ä-deoxy-5-azacytidine).cdx
csChFnd80/03062013462D

 16 17  0  0  0  0  0  0  0  0999 V2000
    4.2124    3.2474    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8601    3.6097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0976    2.4356    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9786    1.3476    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2856    1.8493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6976    2.4356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6175    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2966    4.1254    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6036    3.6237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6916    4.5047    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4726    5.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1656    6.3892    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0776    5.5082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7751    6.0081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5568    6.7655    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  3  6  1  1  0  0  0
  6  7  1  0  0  0  0
  4  8  1  6  0  0  0
  1  9  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14  9  1  0  0  0  0
 14 15  2  0  0  0  0
 12 16  1  0  0  0  0
M  END
>  <Mol_ID> (117)
123

>  <Formula> (117)
C8H12N4O4

>  <MolWeight> (117)
228.20528

>  <Cat> (117)
S1200

>  <Name> (117)
Decitabine

>  <Synonyms> (117)
Dacogen

>  <Target> (117)
DNA/RNA Synthesis

>  <Form> (117)
Free Base

>  <CAS> (117)
2353-33-5

>  <URL> (117)
http://www.selleckchem.com/products/Decitabine.html

$$$$
Dutasteride.cdx
csChFnd80/03062013462D

 41 45  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    3.0674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    5.3326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.7024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0330    6.6595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0995    7.6963    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3977    6.9495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5306    9.0231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9000    9.3142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3326   10.6457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3958   11.6861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0264   11.3950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5938   10.0635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2292    9.7735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8769    9.4111    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.5915    8.4212    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.8668   11.1258    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.6973   10.9357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0496   11.2981    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.3349   12.2880    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.0596    9.5835    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.2000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.1000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.1000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 22  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 24 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 17 19  1  1  0  0  0
 12 36  1  1  0  0  0
  9 37  1  1  0  0  0
  5 38  1  1  0  0  0
  4 39  1  6  0  0  0
 10 40  1  6  0  0  0
 11 41  1  6  0  0  0
M  END
>  <Mol_ID> (118)
124

>  <Formula> (118)
C27H30F6N2O2

>  <MolWeight> (118)
528.5297192

>  <Cat> (118)
S1202

>  <Name> (118)
Dutasteride

>  <Synonyms> (118)
Avodart

>  <Target> (118)
5-alpha Reductase

>  <Form> (118)
Free Base

>  <CAS> (118)
164656-23-9

>  <URL> (118)
http://www.selleckchem.com/products/Dutasteride.html

$$$$
AV-951.cdx
csChFnd80/03062013462D

 32 35  0  0  0  0  0  0  0  0999 V2000
    8.3854    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0854    1.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4854    1.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1854    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4854    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0854    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9903    2.4165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2927    3.6247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1830    4.8371    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   12.5806    2.4165    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.2781    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5806    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6733    1.2082    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.3708    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7632    2.5628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0543    3.9322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8418    4.6322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8014    3.6954    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.3288    4.4997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9927    4.8371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2927    6.0496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8927    6.0496    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1927    4.8371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8927    3.6247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7927    4.8371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0927    3.6247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7927    2.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1927    2.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6976    3.6247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0951    1.2040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    1.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  5  9  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 14  2  0  0  0  0
 16 19  1  0  0  0  0
  8 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24  8  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 24  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 27 31  1  0  0  0  0
 31 32  1  0  0  0  0
M  END
>  <Mol_ID> (119)
125

>  <Formula> (119)
C22H19ClN4O5

>  <MolWeight> (119)
454.86306

>  <Cat> (119)
S1207

>  <Name> (119)
Tivozanib (AV-951)

>  <Synonyms> (119)
N/A 

>  <Target> (119)
VEGFR, c-Kit, PDGFR

>  <Form> (119)
Free Base

>  <CAS> (119)
475108-18-0

>  <URL> (119)
http://www.selleckchem.com/products/AV-951.html

$$$$
Adriamycin (Doxorubicin Hydrochloride).cdx
csChFnd80/03062013462D

 41 44  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.8494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.4494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.7494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.4494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.8494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.5494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.7494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.4494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.8494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.5494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.9445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    8.6421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.9445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.3543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.7494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.4494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.8494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.5494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.9445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.3543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.7494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.4494    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6995    5.8494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.5494    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4870    7.9445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    8.6421    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9077    7.9421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1201    8.6421    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1201   10.0421    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9077   10.7421    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6953   10.0421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7053    9.6321    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077   12.1372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3284   10.7397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3284    7.9445    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    3.7518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    4.4494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242    3.7518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    2.3567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.0494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2775    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
 10 13  2  0  0  0  0
  7 14  2  0  0  0  0
  8 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18  9  1  0  0  0  0
 18 19  1  0  0  0  0
 15 20  1  0  0  0  0
 16 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 17  1  0  0  0  0
 24 25  1  1  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 26  1  0  0  0  0
 26 32  1  1  0  0  0
 30 33  1  1  0  0  0
 29 34  1  1  0  0  0
 28 35  1  1  0  0  0
 22 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 36 39  2  0  0  0  0
 22 40  1  1  0  0  0
M  END
>  <Mol_ID> (120)
126

>  <Formula> (120)
C27H30ClNO11

>  <MolWeight> (120)
579.9802

>  <Cat> (120)
S1208

>  <Name> (120)
Doxorubicin (Adriamycin) HCl

>  <Synonyms> (120)
N/A 

>  <Target> (120)
Topoisomerase

>  <Form> (120)
Hydrochloride

>  <CAS> (120)
25316-40-9

>  <URL> (120)
http://www.selleckchem.com/products/Adriamycin.html

$$$$
Adrucil (Fluorouracil).cdx
csChFnd80/03062013462D

  9  9  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    1.3976    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  3  8  2  0  0  0  0
  1  9  2  0  0  0  0
M  END
>  <Mol_ID> (121)
127

>  <Formula> (121)
C4H3FN2O2

>  <MolWeight> (121)
130.0772232

>  <Cat> (121)
S1209

>  <Name> (121)
Adrucil (Fluorouracil)

>  <Synonyms> (121)
5-FU, Carac, Efudex, Fluoroplex 

>  <Target> (121)
DNA/RNA Synthesis

>  <Form> (121)
Free Base

>  <CAS> (121)
51-21-8

>  <URL> (121)
http://www.selleckchem.com/products/Adrucil(Fluorouracil).html

$$$$
Abitrexate (Methotrexate).cdx
csChFnd80/03062013462D

 33 35  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8624    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0791    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0791    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8624    2.8098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    4.2098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2915    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5039    2.1073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7164    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9330    2.1049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1497    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1497    4.2122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9330    4.9146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7164    4.2122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5039    0.7073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3621    4.9122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5746    4.2122    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7870    4.9122    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.9994    4.2122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2119    4.9122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4243    4.2122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3621    6.3122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7870    6.3122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4243    2.8122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6367    4.9122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5746    7.0122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9994    7.0122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  6 11  1  0  0  0  0
  2 12  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 14 21  1  0  0  0  0
 18 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 22 28  2  0  0  0  0
 24 29  1  6  0  0  0
 27 30  2  0  0  0  0
 27 31  1  0  0  0  0
 29 32  2  0  0  0  0
 29 33  1  0  0  0  0
M  END
>  <Mol_ID> (122)
128

>  <Formula> (122)
C20H22N8O5

>  <MolWeight> (122)
454.43928

>  <Cat> (122)
S1210

>  <Name> (122)
Abitrexate (Methotrexate)

>  <Synonyms> (122)
Methotrexate, Rheumatrex, Trexall

>  <Target> (122)
DHFR

>  <Form> (122)
Free Base

>  <CAS> (122)
21672

>  <URL> (122)
http://www.selleckchem.com/products/Abitrexate.html

$$$$
Bendamustine Hydrochloride.cdx
csChFnd80/03062013462D

 24 24  0  0  0  0  0  0  0  0999 V2000
    4.8497    5.6049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    5.6049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    6.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6192    3.7659    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4449    4.9024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6192    6.0390    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.8449    4.9024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5449    6.1149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9449    6.1149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6449    7.3273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0449    7.3273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9449    8.5397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0518    7.3705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6006    0.9058    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
  8 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
  9 23  1  0  0  0  0
M  END
>  <Mol_ID> (123)
129

>  <Formula> (123)
C16H22Cl3N3O2

>  <MolWeight> (123)
394.72378

>  <Cat> (123)
S1212

>  <Name> (123)
Bendamustine HCL 

>  <Synonyms> (123)
Ribomustin, Treanda, SDX-105

>  <Target> (123)
DNA/RNA Synthesis

>  <Form> (123)
Hydrochloride

>  <CAS> (123)
3543-75-7

>  <URL> (123)
http://www.selleckchem.com/products/Bendamustine-Hydrochloride.html

$$$$
Arranon (Nelarabine).cdx
csChFnd80/03062013462D

 21 23  0  0  0  0  0  0  0  0999 V2000
    2.4598    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6723    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8847    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8847    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6723    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4598    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9251    4.4368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3557    5.7157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9634    5.5694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6723    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2474    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2945    4.1457    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8640    2.8667    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2563    3.0131    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5474    4.3825    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3349    5.0825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8263    4.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1640    1.6543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1931    1.9727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8996    6.3500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  2 10  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 13  1  0  0  0  0
 13  7  1  6  0  0  0
 16 18  1  6  0  0  0
 14 19  1  6  0  0  0
 15 20  1  1  0  0  0
 18 21  1  0  0  0  0
M  END
>  <Mol_ID> (124)
130

>  <Formula> (124)
C11H15N5O5

>  <MolWeight> (124)
297.2673

>  <Cat> (124)
S1213

>  <Name> (124)
Nelarabine (Arranon)

>  <Synonyms> (124)
Arranon

>  <Target> (124)
DNA/RNA Synthesis 

>  <Form> (124)
Free Base

>  <CAS> (124)
121032-29-9

>  <URL> (124)
http://www.selleckchem.com/products/Arranon.html

$$$$
Clofarabine.cdx
csChFnd80/03062013462D

 20 22  0  0  0  0  0  0  0  0999 V2000
    1.2082    6.7516    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    5.3516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.6516    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.3516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.7516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    7.4516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    4.9190    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    6.0516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    7.1842    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    8.8467    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.6540    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.3957    3.5921    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5728    2.4595    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3957    1.3269    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7272    1.7595    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7272    3.1595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1777    2.4595    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.8559    0.9394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1304    1.5069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  6 10  1  0  0  0  0
  2 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 12  1  0  0  0  0
 12  7  1  6  0  0  0
 13 17  1  6  0  0  0
 15 18  1  6  0  0  0
 14 19  1  1  0  0  0
 18 20  1  0  0  0  0
M  END
>  <Mol_ID> (125)
131

>  <Formula> (125)
C10H11ClFN5O3

>  <MolWeight> (125)
303.6774432

>  <Cat> (125)
S1218

>  <Name> (125)
Clofarabine

>  <Synonyms> (125)
Clolar, Evoltra

>  <Target> (125)
DNA/RNA Synthesis

>  <Form> (125)
Free Base

>  <CAS> (125)
123318-82-1

>  <URL> (125)
http://www.selleckchem.com/products/Clofarabine.html

$$$$
OSI-930.cdx
csChFnd80/03062013462D

 31 34  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9782    7.1107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5455    8.4422    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.1455    8.4422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7129    7.1107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3050    6.6796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3418    7.6132    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5951    5.3150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6687    7.1820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9597    5.8126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2912    5.3800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3316    6.3168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0405    7.6862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7091    8.1188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6585    5.8857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6953    6.8192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0221    6.3881    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.4052    8.1839    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.7321    7.7527    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 13  1  0  0  0  0
 14 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 21  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
M  END
>  <Mol_ID> (126)
132

>  <Formula> (126)
C22H16F3N3O2S

>  <MolWeight> (126)
443.4415496

>  <Cat> (126)
S1220

>  <Name> (126)
OSI-930

>  <Synonyms> (126)
N/A

>  <Target> (126)
c-Kit, VEGFR

>  <Form> (126)
Free Base

>  <CAS> (126)
728033-96-3

>  <URL> (126)
http://www.selleckchem.com/products/OSI-930.html

$$$$
Dexrazoxane Hydrochloride.cdx
csChFnd80/03062013462D

 20 20  0  0  0  0  0  0  0  0999 V2000
    1.2082    5.5927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    7.6879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.1927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2578    3.4951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    2.0951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2469    1.0271    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  2  0  0  0  0
  2  8  2  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 11  1  0  0  0  0
 10 17  1  6  0  0  0
 15 18  2  0  0  0  0
 13 19  2  0  0  0  0
M  END
>  <Mol_ID> (127)
133

>  <Formula> (127)
C11H17ClN4O4

>  <MolWeight> (127)
304.73008

>  <Cat> (127)
S1222

>  <Name> (127)
Dexrazoxane Hydrochloride

>  <Synonyms> (127)
Totect, ICRF-187, Zinecard, Cardioxane

>  <Target> (127)
Others

>  <Form> (127)
Hydrochloride

>  <CAS> (127)
149003-01-0

>  <URL> (127)
http://www.selleckchem.com/products/Dexrazoxane-Hydrochloride.html

$$$$
Ellence (Epirubicin Hydrochloride).cdx
csChFnd80/03062013462D

 41 44  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.8110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.4110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.7110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.4110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.8110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.5110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.7110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.4110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.8110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.5110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.9061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    8.6037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.9061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.3158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.7110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.4110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.8110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.5110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.9061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.3158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    3.7110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.4110    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6995    5.8110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    6.5110    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9077    3.7134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    4.4110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242    3.7134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    2.3183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.0110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    7.9061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8393    8.2685    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8293    7.2785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1816    7.6409    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.5439    8.9932    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.5540    9.9831    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.2017    9.6208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8494    9.2584    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9151   11.3307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8915    9.3543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1681    6.6544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7144    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
 10 13  2  0  0  0  0
  7 14  2  0  0  0  0
  8 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18  9  1  0  0  0  0
 18 19  1  0  0  0  0
 15 20  1  0  0  0  0
 16 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 17  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 25 28  2  0  0  0  0
 22 29  1  1  0  0  0
 24 30  1  1  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 31  1  0  0  0  0
 31 37  1  1  0  0  0
 35 38  1  1  0  0  0
 34 39  1  6  0  0  0
 33 40  1  1  0  0  0
M  END
>  <Mol_ID> (128)
134

>  <Formula> (128)
C27H30ClNO11

>  <MolWeight> (128)
579.9802

>  <Cat> (128)
S1223

>  <Name> (128)
Epirubicin Hydrochloride

>  <Synonyms> (128)
Ellence, Pharmorubicin, Epirubicin Ebewe

>  <Target> (128)
Topoisomerase 

>  <Form> (128)
Hydrochloride

>  <CAS> (128)
56390-09-1

>  <URL> (128)
http://www.selleckchem.com/products/Ellence.html

$$$$
Etoposide.cdx
csChFnd80/03062013462D

 47 53  0  0  0  0  0  0  0  0999 V2000
    6.0538    7.6879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0538    6.2878    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2662    5.5879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4786    6.2878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    8.3879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6911    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    6.2878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2350    5.8552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0579    6.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2350    8.1205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7223    8.1205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8994    6.9879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7223    5.8552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2912    9.4473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9079    9.0753    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    9.7830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786   10.4830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786   11.8830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662   12.5830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538   11.8830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538   10.4830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455   12.5806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   11.8830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662   13.9781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869   12.5806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951   11.8830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9079    4.9004    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4103    3.1328    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8903    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2708    0.7428    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  9  1  0  0  0  0
  1 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16  2  1  0  0  0  0
 14 17  2  0  0  0  0
  1 18  1  1  0  0  0
  6 19  1  6  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 19  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 22 27  1  0  0  0  0
 21 28  1  0  0  0  0
 28 29  1  0  0  0  0
  2 30  1  6  0  0  0
  3 31  1  1  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 32  1  0  0  0  0
 32 38  1  6  0  0  0
 37 39  1  6  0  0  0
 36 40  1  1  0  0  0
 34 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 35  1  0  0  0  0
 34 45  1  6  0  0  0
 35 46  1  1  0  0  0
 43 47  1  6  0  0  0
M  END
>  <Mol_ID> (129)
135

>  <Formula> (129)
C29H32O13

>  <MolWeight> (129)
588.55658

>  <Cat> (129)
S1225

>  <Name> (129)
Etoposide (VP-16)
Etoposide

>  <Synonyms> (129)
Vepesid 

>  <Target> (129)
Topoisomerase

>  <Form> (129)
Free Base

>  <CAS> (129)
33419-42-0

>  <URL> (129)
http://www.selleckchem.com/products/Etopophos.html

$$$$
KU-0063794.cdx
csChFnd80/03062013462D

 34 38  0  0  0  0  0  0  0  0999 V2000
    4.8413    6.2903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.1903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    4.1903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.1927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2082    2.7927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    8.3854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    9.0854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662   10.4854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538   11.1854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413   10.4854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    9.0854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3200    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5324    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7448    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 11  1  0  0  0  0
 13 17  1  6  0  0  0
 15 18  1  6  0  0  0
  6 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 19  1  0  0  0  0
  8 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 25  1  0  0  0  0
 27 31  1  0  0  0  0
 31 32  1  0  0  0  0
 28 33  1  0  0  0  0
 33 34  1  0  0  0  0
M  END
>  <Mol_ID> (130)
136

>  <Formula> (130)
C25H31N5O4

>  <MolWeight> (130)
465.54474

>  <Cat> (130)
S1226

>  <Name> (130)
Ku-0063794

>  <Synonyms> (130)
N/A

>  <Target> (130)
mTOR 

>  <Form> (130)
Free Base

>  <CAS> (130)
938440-64-3

>  <URL> (130)
http://www.selleckchem.com/products/KU-0063794.html

$$$$
Evista (Raloxifene Hydrochloride).cdx
csChFnd80/03062013462D

 35 38  0  0  0  0  0  0  0  0999 V2000
    1.3951    3.8164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0951    2.6040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4951    2.6040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1951    3.8164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4951    5.0289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0951    5.0289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5645    4.1075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7109    5.4998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4319    6.0693    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.8164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9191    6.1974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6013    3.1740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9489    3.5351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9389    2.5451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2912    2.9075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6535    4.2598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6636    5.2497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3113    4.8874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1316    5.4974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3440    6.1974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3440    7.5974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1316    8.2974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9191    7.5974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5522    8.2950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0011    4.6209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9876    3.6343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3352    3.9954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3218    3.0089    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.9594    1.6566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9494    0.6667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3017    1.0290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6640    2.3813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6741    3.3713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2403    1.8264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9851    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  1 10  1  0  0  0  0
  8 11  1  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 11 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 11  1  0  0  0  0
 21 24  1  0  0  0  0
 16 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 28  1  0  0  0  0
 12 34  2  0  0  0  0
M  END
>  <Mol_ID> (131)
137

>  <Formula> (131)
C28H28ClNO4S

>  <MolWeight> (131)
510.04422

>  <Cat> (131)
S1227

>  <Name> (131)
Evista (Raloxifene Hydrochloride)

>  <Synonyms> (131)
Raloxifene Hydrochloride, keoxifene

>  <Target> (131)
Estrogen/progestogen Receptor

>  <Form> (131)
Hydrochloride

>  <CAS> (131)
82640-04-8

>  <URL> (131)
http://www.selleckchem.com/products/Evista.html

$$$$
Fludara (Fludarabine Phosphate).cdx
csChFnd80/03062013462D

 24 26  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6777    4.4368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1083    5.7157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7159    5.5694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0471    4.1457    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6165    2.8667    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0089    3.0131    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3000    4.3825    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0875    5.0825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5789    4.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9165    1.6543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7115    4.1290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9905    4.6985    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   12.5599    3.4195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4211    5.9774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2695    5.2679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9457    1.9727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  6 10  1  0  0  0  0
  2 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 12  1  0  0  0  0
 12  7  1  6  0  0  0
 15 17  1  6  0  0  0
 13 18  1  6  0  0  0
 17 19  1  0  0  0  0
 14 24  1  1  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
M  END
>  <Mol_ID> (132)
138

>  <Formula> (132)
C10H13FN5O7P

>  <MolWeight> (132)
365.2116842

>  <Cat> (132)
S1229

>  <Name> (132)
Fludarabine Phosphate (Fludara)

>  <Synonyms> (132)
N/A 

>  <Target> (132)
DNA/RNA Synthesis

>  <Form> (132)
Phosphate

>  <CAS> (132)
75607-67-9

>  <URL> (132)
http://www.selleckchem.com/products/Fludara.html

$$$$
Topotecan.cdx
csChFnd80/03062013462D

 32 35  0  0  0  0  0  0  0  0999 V2000
    1.2082    6.9401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    5.5401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.5401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.9401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    7.6401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8401    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    5.5401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    6.9401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    7.6401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3894    5.1075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2123    6.2401    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3894    7.3727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9589    3.8285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3512    3.6822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1741    4.8148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6047    6.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    9.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.7328    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   11.1280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    9.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.6377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4247    7.2225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9206    2.4032    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.3130    2.2569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1359    3.3895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5664    4.6685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8804    0.9824    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1006    1.2745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6681    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2830    1.0509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6302    2.3958    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  2  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  9  1  0  0  0  0
 11 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  6 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
  1 22  1  0  0  0  0
 17 23  2  0  0  0  0
 15 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 16  1  0  0  0  0
 25 28  2  0  0  0  0
 24 29  1  6  0  0  0
 29 30  1  0  0  0  0
 24 31  1  1  0  0  0
M  END
>  <Mol_ID> (133)
139

>  <Formula> (133)
C23H24ClN3O5

>  <MolWeight> (133)
457.90676

>  <Cat> (133)
S1231

>  <Name> (133)
Topotecan HCl

>  <Synonyms> (133)
Hycamtin, NSC 609699

>  <Target> (133)
Topoisomerase 

>  <Form> (133)
Hydrochloride

>  <CAS> (133)
119413-54-6

>  <URL> (133)
http://www.selleckchem.com/products/Topotecan-Hydrochloride.html

$$$$
2-Methoxyestradiol.cdx
csChFnd80/03062013462D

 25 28  0  0  0  0  0  0  0  0999 V2000
    2.4165    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0538    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4786    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4786    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2662    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8101    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6330    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8101    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2082    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8410    5.5523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5101    5.8451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  1 18  1  0  0  0  0
 18 19  1  0  0  0  0
  2 20  1  0  0  0  0
 10 21  1  6  0  0  0
  9 22  1  1  0  0  0
 12 23  1  1  0  0  0
 17 24  1  1  0  0  0
 11 25  1  6  0  0  0
M  END
>  <Mol_ID> (134)
140

>  <Formula> (134)
C19H26O3

>  <MolWeight> (134)
302.40794

>  <Cat> (134)
S1233

>  <Name> (134)
2-Methoxyestradiol

>  <Synonyms> (134)
2-ME2

>  <Target> (134)
HIF

>  <Form> (134)
Free Base

>  <CAS> (134)
362-07-2

>  <URL> (134)
http://www.selleckchem.com/products/2-Methoxyestradiol(2ME2).html

$$$$
Letrozole.cdx
csChFnd80/03062013462D

 22 24  0  0  0  0  0  0  0  0999 V2000
    2.2115    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2115    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6364    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6364    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    7.6878    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6322    7.6878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8446    6.9878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0571    7.6878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0571    9.0878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8446    9.7878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6322    9.0878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2653    9.7854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4777   10.4854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    9.0802    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    9.3713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.1588    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    7.1184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  3 10  1  0  0  0  0
  9 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16  9  1  0  0  0  0
 14 17  1  0  0  0  0
  8 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22  8  1  0  0  0  0
 10 11  3  0  0  0  0
 17 18  3  0  0  0  0
M  END
>  <Mol_ID> (135)
141

>  <Formula> (135)
C17H11N5

>  <MolWeight> (135)
285.30274

>  <Cat> (135)
S1235

>  <Name> (135)
Letrozole

>  <Synonyms> (135)
Femara, Piroxicam 

>  <Target> (135)
Aromatase 

>  <Form> (135)
Free Base

>  <CAS> (135)
112809-51-5

>  <URL> (135)
http://www.selleckchem.com/products/Letrozole.html

$$$$
Methazolastone (Temozolomide).cdx
csChFnd80/03062013462D

 14 15  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.1963    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7963    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0963    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1963    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    2.3636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    3.4963    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    4.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.2914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3957    1.0368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7604    0.7467    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  1 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
M  END
>  <Mol_ID> (136)
142

>  <Formula> (136)
C6H6N6O2

>  <MolWeight> (136)
194.15084

>  <Cat> (136)
S1237

>  <Name> (136)
Temozolomide

>  <Synonyms> (136)
Methazolastone, Temodar, Temodal

>  <Target> (136)
DNA/RNA Synthesis

>  <Form> (136)
Free Base

>  <CAS> (136)
85622-93-1

>  <URL> (136)
http://www.selleckchem.com/products/Methazolastone.html

$$$$
MP-470.cdx
csChFnd80/03062013462D

 32 37  0  0  0  0  0  0  0  0999 V2000
    0.4326   11.2181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.8866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    8.8462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3062    9.1373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7388   10.4688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8020   11.5092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4388    8.3144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5714    9.1373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1388   10.4688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9408    8.8462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8776    9.8866    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4450   11.2181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0756   11.5092    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3720    7.5194    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4352    6.4790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8678    5.1475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2372    4.8564    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1740    5.8968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7414    7.2283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6683    3.5295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7348    2.4928    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.0330    3.2395    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4641    1.9126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8288    1.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2614    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6308    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5676    1.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1350    2.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7655    2.6630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9676    1.0404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4002    2.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2676    3.1948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  9  1  0  0  0  0
 10 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 14  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 24  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 28  1  0  0  0  0
M  END
>  <Mol_ID> (137)
144

>  <Formula> (137)
C23H21N5O3S

>  <MolWeight> (137)
447.50954

>  <Cat> (137)
S1244

>  <Name> (137)
Amuvatinib (MP-470)

>  <Synonyms> (137)
N/A 

>  <Target> (137)
c-Met, c-Kit, PDGFR, Flt, c-RET

>  <Form> (137)
Free Base

>  <CAS> (137)
850879-09-3

>  <URL> (137)
http://www.selleckchem.com/products/MP-470.html

$$$$
leflunomide.cdx
csChFnd80/03062013462D

 19 20  0  0  0  0  0  0  0  0999 V2000
    5.8404    3.0234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0529    2.3234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2653    3.0234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2653    4.4234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0529    5.1234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8404    4.4234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4735    5.1210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6818    4.4234    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.4735    6.5161    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.6818    5.8186    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.6322    2.3259    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    3.0234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    2.3259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    4.4186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    2.8953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.8549    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    0.6425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    0.9335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1062    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  1 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 13  2  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Mol_ID> (138)
145

>  <Formula> (138)
C12H9F3N2O2

>  <MolWeight> (138)
270.2072696

>  <Cat> (138)
S1247

>  <Name> (138)
Leflunomide

>  <Synonyms> (138)
Arava

>  <Target> (138)
Dehydrogenase

>  <Form> (138)
Free Base

>  <CAS> (138)
75706-12-6

>  <URL> (138)
http://www.selleckchem.com/products/Leflunomide.html

$$$$
JNJ-7706621.cdx
csChFnd80/03062013462D

 27 29  0  0  0  0  0  0  0  0999 V2000
    2.0927    4.8115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7927    3.5990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1927    3.5990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8927    4.8115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1927    6.0239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7927    6.0239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6976    4.8115    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6032    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.0197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3951    3.6032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2879    4.8115    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9854    3.6032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4160    2.3243    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4564    1.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6688    2.0875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3778    3.4569    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3106    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9434    1.5200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0720    2.3401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3510    1.7707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4836    2.5936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3373    3.9859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0583    4.5553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9257    3.7324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6512    4.2999    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.4968    0.3832    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.0892    0.1325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  2  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 12  2  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 19  1  0  0  0  0
 24 25  1  0  0  0  0
 20 26  1  0  0  0  0
 18 27  2  0  0  0  0
M  END
>  <Mol_ID> (139)
146

>  <Formula> (139)
C15H12F2N6O3S

>  <MolWeight> (139)
394.3559864

>  <Cat> (139)
S1249

>  <Name> (139)
JNJ-7706621

>  <Synonyms> (139)
N/A 

>  <Target> (139)
CDK, Aurora Kinase

>  <Form> (139)
Free Base

>  <CAS> (139)
443797-96-4

>  <URL> (139)
http://www.selleckchem.com/products/JNJ-7706621.html

$$$$
MDV3100.cdx
csChFnd80/03062013462D

 32 34  0  0  0  0  0  0  0  0999 V2000
    3.6247    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.1903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    4.1903    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5367    3.6209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4735    4.6613    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7735    5.8737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4041    5.5826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3673    6.5161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7652    6.9302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3410    7.1482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8268    2.2562    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.8610    4.5154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3915    3.2198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7787    3.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6355    4.1385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1051    5.4341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7179    5.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9590    6.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4304    7.8286    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.3414    6.3497    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.8128    7.6408    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.0180    3.9507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3985    3.7660    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  1  0  0  0  0
  7 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16  7  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 15 19  2  0  0  0  0
 13 20  2  0  0  0  0
 14 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 21  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 24 31  1  0  0  0  0
 31 32  3  0  0  0  0
M  END
>  <Mol_ID> (140)
147

>  <Formula> (140)
C21H16F4N4O2S

>  <MolWeight> (140)
464.4359528

>  <Cat> (140)
S1250

>  <Name> (140)
MDV3100 (Enzalutamide)

>  <Synonyms> (140)
N/A 

>  <Target> (140)
Androgen Receptor, P450

>  <Form> (140)
Free Base

>  <CAS> (140)
915087-33-1

>  <URL> (140)
http://www.selleckchem.com/products/MDV3100.html

$$$$
Dienogest.cdx
csChFnd80/03062013462D

 25 28  0  0  0  0  0  0  0  0999 V2000
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6061    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4290    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6061    4.6326    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2746    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8749    5.2243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2674    5.9910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2745    6.9636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2816    7.9361    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  1  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  1  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
  8 17  1  0  0  0  0
 17 18  2  0  0  0  0
  3 18  1  0  0  0  0
  5 18  1  0  0  0  0
  1 19  2  0  0  0  0
 12 20  1  1  0  0  0
 22 23  3  0  0  0  0
 21 22  1  0  0  0  0
 12 21  1  6  0  0  0
  8 24  1  1  0  0  0
  9 25  1  6  0  0  0
M  END
>  <Mol_ID> (141)
148

>  <Formula> (141)
C20H25NO2

>  <MolWeight> (141)
311.418

>  <Cat> (141)
S1251

>  <Name> (141)
Dienogest

>  <Synonyms> (141)
Natazia

>  <Target> (141)
Estrogen/progestogen Receptor

>  <Form> (141)
Free Base

>  <CAS> (141)
65928-58-7

>  <URL> (141)
http://www.selleckchem.com/products/Dienogest.html

$$$$
Posaconazole.cdx
csChFnd80/03062013462D

 51 57  0  0  0  0  0  0  0  0999 V2000
    7.0814    2.4062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7814    1.1938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1814    1.1938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8814    2.4062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1814    3.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7814    3.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2766    2.4062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9766    1.1938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3766    1.1938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0766    2.4062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3766    3.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9766    3.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4717    2.4062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1717    1.1938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5717    1.1938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2717    2.4062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5717    3.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1717    3.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6668    2.4062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.3644    3.6144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7596    3.6144    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   22.5825    2.4818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9139    2.9144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.9139    4.3144    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   22.5825    4.7471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0426    5.1345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1264    3.6144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3216    4.5651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4542    5.3880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3079    6.7803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0289    7.3497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8963    6.5268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.4366    7.6003    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   23.6218    7.0943    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   25.4887    2.2621    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.6077    1.1741    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.3702    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7225    0.3623    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.7957    1.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6863    2.4062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8634    3.5388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5319    3.1062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5319    1.7062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8634    1.2736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2945    4.8657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4032    3.9263    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1287    3.3588    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    4.1788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5490    5.3138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4204    6.1338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9829    1.9713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  7  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21 20  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 21  1  0  0  0  0
 24 26  1  6  0  0  0
 24 27  1  1  0  0  0
 26 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 26  1  0  0  0  0
 30 33  1  0  0  0  0
 32 34  1  0  0  0  0
 27 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 35  1  0  0  0  0
  1 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 40  1  0  0  0  0
 41 45  2  0  0  0  0
 42 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 46 49  1  6  0  0  0
 49 50  1  0  0  0  0
 47 51  1  1  0  0  0
M  END
>  <Mol_ID> (142)
150

>  <Formula> (142)
C37H42F2N8O4

>  <MolWeight> (142)
700.7773864

>  <Cat> (142)
S1257

>  <Name> (142)
Posaconazole

>  <Synonyms> (142)
SCH56592

>  <Target> (142)
P450 (e.g. CYP17)

>  <Form> (142)
Free Base

>  <CAS> (142)
171228-49-2

>  <URL> (142)
http://www.selleckchem.com/products/Posaconazole.html

$$$$
Ramelteon.cdx
csChFnd80/03062013462D

 19 21  0  0  0  0  0  0  0  0999 V2000
    1.0404    4.0297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0404    2.6297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2528    1.9297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4653    2.6297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4653    4.0297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2528    4.7297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7968    2.1971    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6197    3.3297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7968    4.4623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5694    0.4139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9618    0.5603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2279    0.8702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5925    0.5801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5261    1.6169    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8907    1.3269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8242    2.3636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1889    2.0736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3218    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  3  1  0  0  0  0
  7 13  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 16 19  2  0  0  0  0
M  END
>  <Mol_ID> (143)
152

>  <Formula> (143)
C16H21NO2

>  <MolWeight> (143)
259.34344

>  <Cat> (143)
S1259

>  <Name> (143)
Ramelteon

>  <Synonyms> (143)
TAK-375

>  <Target> (143)
MT Receptor

>  <Form> (143)
Free Base

>  <CAS> (143)
196597-26-9

>  <URL> (143)
http://www.selleckchem.com/products/Ramelteon.html

$$$$
Cinacalcet Hydrochloride.cdx
csChFnd80/03062013462D

 28 29  0  0  0  0  0  0  0  0999 V2000
    2.4207    4.4773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    3.0773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.3773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    3.0773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.4773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.1773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.3798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6798    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    3.5922    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    1.1673    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.3798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    3.0773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    2.3798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    3.0773    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    2.3798    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.0949    3.0773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    0.9846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    2.3773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5198    3.0773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5198    4.4773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    5.1773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0949    4.4773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    6.5773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0949    7.2773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8825    6.5773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8825    5.1773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    1.6798    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6228    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 16  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 22  1  0  0  0  0
 15 27  1  6  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
M  END
>  <Mol_ID> (144)
154

>  <Formula> (144)
C22H23ClF3N

>  <MolWeight> (144)
393.8729296

>  <Cat> (144)
S1260

>  <Name> (144)
AMG-073 HCl (Cinacalcet hydrochloride)

>  <Synonyms> (144)
Mimpara, Sensipar

>  <Target> (144)
CaSR

>  <Form> (144)
Hydrochloride

>  <CAS> (144)
364782-34-3

>  <URL> (144)
http://www.selleckchem.com/products/Cinacalcet-hydrochloride.html

$$$$
Celecoxib.cdx
csChFnd80/03062013462D

 26 28  0  0  0  0  0  0  0  0999 V2000
    4.6789    4.7842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8914    4.0842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1038    4.7842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1038    6.1842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8914    6.8842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6789    6.1842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3120    6.8818    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4707    4.0866    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1917    4.6561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2550    3.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9550    2.4032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3244    2.6943    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9017    6.0207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9421    6.9575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6510    8.3269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3195    8.7595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2791    7.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5702    6.4533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0294   10.1242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3875    1.1287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2075    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.9829    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7750    1.2745    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.5203    6.1842    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3120    8.2769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3120    5.4866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  1  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  8  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 16 19  1  0  0  0  0
 11 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  2  0  0  0  0
  7 26  2  0  0  0  0
M  END
>  <Mol_ID> (145)
155

>  <Formula> (145)
C17H14F3N3O2S

>  <MolWeight> (145)
381.3721696

>  <Cat> (145)
S1261

>  <Name> (145)
Celecoxib

>  <Synonyms> (145)
Celebrex, Celebra 

>  <Target> (145)
COX

>  <Form> (145)
Free Base

>  <CAS> (145)
169590-42-5

>  <URL> (145)
http://www.selleckchem.com/products/Celecoxib.html

$$$$
BMS-708163.cdx
csChFnd80/03062013462D

 34 36  0  0  0  0  0  0  0  0999 V2000
    5.0247    3.7810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0247    2.3810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2371    1.6810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4496    2.3810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4496    3.7810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2371    4.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6578    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8165    4.4785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8165    5.8785    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6082    6.5761    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0247    6.5761    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.4247    6.5761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7247    7.7886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3247    7.7886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1247    5.3637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5247    5.3637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2247    6.5761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5247    7.7886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1247    7.7886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6198    6.5761    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.8165    1.6834    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.8041    0.2911    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1735    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8735    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9367    2.2528    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    5.8785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1918    6.5761    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    4.4834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6082    7.9713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    8.6688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000   10.0688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.0688    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000   11.4688    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000   10.0688    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  1  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  2  0  0  0  0
 12 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 12  1  0  0  0  0
 17 20  1  0  0  0  0
  2 21  1  0  0  0  0
  7 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25  7  2  0  0  0  0
 10 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 10 29  1  1  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
M  END
>  <Mol_ID> (146)
156

>  <Formula> (146)
C20H17ClF4N4O4S

>  <MolWeight> (146)
520.8849928

>  <Cat> (146)
S1262

>  <Name> (146)
BMS-708163 (Avagacestat)

>  <Synonyms> (146)
N/A 

>  <Target> (146)
Gamma-secretase

>  <Form> (146)
Free Base

>  <CAS> (146)
1146699-66-2

>  <URL> (146)
http://www.selleckchem.com/products/BMS-708163.html

$$$$
PD173074.cdx
csChFnd80/03062013462D

 38 40  0  0  0  0  0  0  0  0999 V2000
    3.6331    7.6854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.5854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    6.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    7.6854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    8.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.5854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    6.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    7.6854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    8.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    8.3830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    5.5879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    3.4903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    3.4903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    7.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    8.3830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    9.7830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035   10.4830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    9.7830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035   11.8781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117   12.5757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242    7.6854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.5879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3100    3.3009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 11 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 11  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 21 27  1  0  0  0  0
 27 28  1  0  0  0  0
  2 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 34 37  1  0  0  0  0
 37 38  1  0  0  0  0
M  END
>  <Mol_ID> (147)
157

>  <Formula> (147)
C28H41N7O3

>  <MolWeight> (147)
523.67024

>  <Cat> (147)
S1264

>  <Name> (147)
PD173074

>  <Synonyms> (147)
N/A

>  <Target> (147)
FGFR, VEGFR

>  <Form> (147)
Free Base

>  <CAS> (147)
219580-11-7

>  <URL> (147)
http://www.selleckchem.com/products/PD-173074.html

$$$$
WYE-354.cdx
csChFnd80/03062013462D

 36 40  0  0  0  0  0  0  0  0999 V2000
    4.8329    6.0885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8329    4.6885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    3.9885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.6885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    6.0885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    6.7885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    3.9909    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    4.6885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.9909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    6.0837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.6885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    6.7861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    6.0861    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    6.7861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    8.1861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    8.8861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    8.1861    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784   10.2812    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909   10.9812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909   12.3812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784   13.0812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660   12.3812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660   10.9812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2224    6.3535    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0453    7.4861    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2224    8.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6535    5.0266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7167    3.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1493    2.6547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5187    2.3636    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.4555    3.4041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0229    4.7355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9498    1.0368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0163    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3145    0.7467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2480    1.7835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
  5 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 18  1  0  0  0  0
 14 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 15  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 27  1  0  0  0  0
 30 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
M  END
>  <Mol_ID> (148)
158

>  <Formula> (148)
C24H29N7O5

>  <MolWeight> (148)
495.53096

>  <Cat> (148)
S1266

>  <Name> (148)
WYE-354

>  <Synonyms> (148)
N/A

>  <Target> (148)
mTOR 

>  <Form> (148)
Free Base

>  <CAS> (148)
1062169-56-5

>  <URL> (148)
http://www.selleckchem.com/products/WYE-354.html

$$$$
PLX-4032.cdx
csChFnd80/03062013462D

 33 36  0  0  0  0  0  0  0  0999 V2000
    4.8413    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5977    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4206    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5977    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8951    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.0288    3.8595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0953    4.8963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3935    4.1495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3302    3.1091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6996    3.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1323    4.7317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1955    5.7721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8261    5.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6332    2.3634    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8991    1.7823    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.0332    2.3634    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.0332    3.7634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0332    0.9634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4332    2.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1332    1.1510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5332    1.1510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8925    6.5178    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  1 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
 13 16  1  0  0  0  0
  9 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 19  1  0  0  0  0
 21 25  1  0  0  0  0
 20 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  2  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 24 33  1  0  0  0  0
M  END
>  <Mol_ID> (149)
159

>  <Formula> (149)
C23H18ClF2N3O3S

>  <MolWeight> (149)
489.9221264

>  <Cat> (149)
S1267

>  <Name> (149)
Vemurafenib (PLX4032, RG7204)

>  <Synonyms> (149)
RO5185426

>  <Target> (149)
Raf 

>  <Form> (149)
Free Base

>  <CAS> (149)
918504-65-1

>  <URL> (149)
http://www.selleckchem.com/products/PLX-4032.html

$$$$
Adapalene.cdx
csChFnd80/03062013462D

 31 36  0  0  0  0  0  0  0  0999 V2000
    4.6230    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6230    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8355    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0479    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0479    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8355    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2561    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4686    3.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6810    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6810    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4686    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2561    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8935    3.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1059    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1059    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8935    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3141    6.2878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5223    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3141    7.6830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4148    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4148    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4148    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4148    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2024    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9900    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9900    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2024    3.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.2003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    3.2003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    2.5003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5024    5.0778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 10  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
  2 20  1  0  0  0  0
 20 21  1  0  0  0  0
  1 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 22  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 22 30  1  0  0  0  0
 24 31  1  0  0  0  0
 31 29  1  0  0  0  0
M  END
>  <Mol_ID> (150)
160

>  <Formula> (150)
C28H28O3

>  <MolWeight> (150)
412.52012

>  <Cat> (150)
S1276

>  <Name> (150)
Adapalene

>  <Synonyms> (150)
Differin

>  <Target> (150)
Retinoid Receptor

>  <Form> (150)
Free Base

>  <CAS> (150)
106685-40-9

>  <URL> (150)
http://www.selleckchem.com/products/Adapalene.html

$$$$
Altretamine.cdx
csChFnd80/03062013462D

 15 15  0  0  0  0  0  0  0  0999 V2000
    2.4249    3.5049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    1.3976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    3.5049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    5.6073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    6.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    6.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
  2 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
M  END
>  <Mol_ID> (151)
161

>  <Formula> (151)
C9H18N6

>  <MolWeight> (151)
210.27942

>  <Cat> (151)
S1278

>  <Name> (151)
Altretamine (Hexalen)

>  <Synonyms> (151)
Hexalen

>  <Target> (151)
DNA alkylator

>  <Form> (151)
Free Base

>  <CAS> (151)
645-05-6

>  <URL> (151)
http://www.selleckchem.com/products/Altretamine.html

$$$$
Amisulpride.cdx
csChFnd80/03062013462D

 25 26  0  0  0  0  0  0  0  0999 V2000
    4.5510    2.6296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3386    3.3296    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.2982    2.3928    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8676    1.1138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2599    1.2602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9335    2.6829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1928    4.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3214    5.5371    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5339    4.8371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9339    4.8371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1728    3.4895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6339    3.6247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0339    3.6247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7339    4.8371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0339    6.0496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6339    6.0496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9363    7.2578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6339    8.4660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1290    4.8371    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7315    2.4165    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.0339    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7315    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1266    2.4165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3363    2.4165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 11  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 15 20  1  0  0  0  0
 14 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 21 24  2  0  0  0  0
 21 25  2  0  0  0  0
M  END
>  <Mol_ID> (152)
162

>  <Formula> (152)
C17H27N3O4S

>  <MolWeight> (152)
369.47898

>  <Cat> (152)
S1280

>  <Name> (152)
Amisulpride

>  <Synonyms> (152)
Solian

>  <Target> (152)
Dopamine Receptor

>  <Form> (152)
Free Base

>  <CAS> (152)
71675-85-9

>  <URL> (152)
http://www.selleckchem.com/products/Amisulpride.html

$$$$
Bumetanide.cdx
csChFnd80/03062013462D

 25 26  0  0  0  0  0  0  0  0999 V2000
    2.4207    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.0854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    9.0854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    2.9827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    5.4076    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
  4 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
M  END
>  <Mol_ID> (153)
167

>  <Formula> (153)
C17H20N2O5S

>  <MolWeight> (153)
364.4161

>  <Cat> (153)
S1287

>  <Name> (153)
Bumetanide

>  <Synonyms> (153)
Bumex

>  <Target> (153)
Others

>  <Form> (153)
Free Base

>  <CAS> (153)
28395-03-1

>  <URL> (153)
http://www.selleckchem.com/products/Bumetanide.html

$$$$
Carmofur.cdx
csChFnd80/03062013462D

 18 18  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    2.1073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8073    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.1073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    4.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3452    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  1  7  1  0  0  0  0
  2  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
>  <Mol_ID> (154)
168

>  <Formula> (154)
C11H16FN3O3

>  <MolWeight> (154)
257.2614432

>  <Cat> (154)
S1289

>  <Name> (154)
Carmofur

>  <Synonyms> (154)
HCFU

>  <Target> (154)
Antimetabolites

>  <Form> (154)
Free Base

>  <CAS> (154)
61422-45-5

>  <URL> (154)
http://www.selleckchem.com/products/Carmofur.html

$$$$
Celastrol.cdx
csChFnd80/03062013462D

 34 38  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    5.5951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0580    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    5.5951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4828    6.2951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9077    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    8.3951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4828    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8556    5.1851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    4.8951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    9.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3928    9.6034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7928    9.6034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953   10.8116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 12  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 18  1  0  0  0  0
  1 23  2  0  0  0  0
  2 24  1  0  0  0  0
  3 25  1  0  0  0  0
 10 26  1  1  0  0  0
 11 27  1  1  0  0  0
 18 28  1  1  0  0  0
 17 29  1  1  0  0  0
 21 30  1  1  0  0  0
 21 31  1  6  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 12 34  1  6  0  0  0
M  END
>  <Mol_ID> (155)
169

>  <Formula> (155)
C29H38O4

>  <MolWeight> (155)
450.60962

>  <Cat> (155)
S1290

>  <Name> (155)
Celastrol

>  <Synonyms> (155)
N/A

>  <Target> (155)
Proteasome

>  <Form> (155)
Free Base

>  <CAS> (155)
34157-83-0

>  <URL> (155)
http://www.selleckchem.com/products/Celastrol.html

$$$$
DIETHYLSTILBESTROL (diethylstilbestrol).cdx
csChFnd80/03062013462D

 20 21  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.0049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 12 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 12  1  0  0  0  0
 17 20  1  0  0  0  0
M  END
>  <Mol_ID> (156)
172

>  <Formula> (156)
C18H20O2

>  <MolWeight> (156)
268.3502

>  <Cat> (156)
S1859

>  <Name> (156)
Diethylstilbestrol

>  <Synonyms> (156)
Stilbestrol

>  <Target> (156)
Estrogen/progestogen Receptor

>  <Form> (156)
Free Base

>  <CAS> (156)
56-53-1

>  <URL> (156)
http://www.selleckchem.com/products/Diethylstilbestrol(Stilbestrol).html

$$$$
Anagrelide hydrochloride.cdx
csChFnd80/03062013462D

 17 18  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.8208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.4208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.7208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.4208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.8208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.7208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.4208    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.8208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.5208    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3894    1.9882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2123    3.1208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3894    4.2535    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7233    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.3257    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.6075    3.1208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3638    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  9  2  0  0  0  0
  2 14  1  0  0  0  0
  3 15  1  0  0  0  0
 12 16  2  0  0  0  0
M  END
>  <Mol_ID> (157)
176

>  <Formula> (157)
C10H8Cl3N3O

>  <MolWeight> (157)
292.54902

>  <Cat> (157)
S3172

>  <Name> (157)
Anagrelide hydrochloride 

>  <Synonyms> (157)
N/A

>  <Target> (157)
PDE

>  <Form> (157)
Hydrochloride 

>  <CAS> (157)
58579-51-4

>  <URL> (157)
http://www.selleckchem.com/products/anagrelide-hydrochloride.html

$$$$
Deflazacort.cdx
csChFnd80/03062013462D

 36 40  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6019    4.6326    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7563    3.9326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7563    5.3326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    5.7652    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8850    6.1527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2448    2.3713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2395    5.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2496    6.9749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6119    8.3272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6254    9.3137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9865   10.6613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2778    8.9526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9395    7.1974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 17  1  0  0  0  0
 20 22  1  0  0  0  0
  5 23  1  1  0  0  0
 14 24  1  1  0  0  0
  9 25  1  1  0  0  0
 12 26  1  1  0  0  0
 16 27  1  1  0  0  0
 17 28  1  1  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 28 34  2  0  0  0  0
 10 35  1  6  0  0  0
 11 36  1  6  0  0  0
M  END
>  <Mol_ID> (158)
179

>  <Formula> (158)
C25H31NO6

>  <MolWeight> (158)
441.51674

>  <Cat> (158)
S1888

>  <Name> (158)
Deflazacort (Calcort)

>  <Synonyms> (158)
Cortax, Decortil, Deflanil

>  <Target> (158)
Glucocorticoid Receptor

>  <Form> (158)
Free Base

>  <CAS> (158)
14484-47-0

>  <URL> (158)
http://www.selleckchem.com/products/Deflazacor.html

$$$$
Nizatidine.cdx
csChFnd80/03062013462D

 21 21  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.0614    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    3.3589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2607    4.2990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6893    5.5824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2921    5.4356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3635    1.9618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3893    6.7948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7893    6.7948    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.4893    8.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8893    8.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5893    9.2197    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9893    9.2197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6893   10.4321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9893   11.6446    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.5893   11.6446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6893   12.8570    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.6893    8.0073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0893    8.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6425    1.3923    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7751    2.2152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7888    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  1  1  0  0  0  0
  2  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
  6 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
M  END
>  <Mol_ID> (159)
180

>  <Formula> (159)
C12H21N5O2S2

>  <MolWeight> (159)
331.45744

>  <Cat> (159)
S1890

>  <Name> (159)
Nizatidine

>  <Synonyms> (159)
Axid

>  <Target> (159)
Histamine Receptor

>  <Form> (159)
Free Base

>  <CAS> (159)
76963-41-2

>  <URL> (159)
http://www.selleckchem.com/products/Nizatidine(Axid).html

$$$$
Hydroxyurea.cdx
csChFnd80/03062013462D

  5  4  0  0  0  0  0  0  0  0999 V2000
    2.4249    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    2.1024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
M  END
>  <Mol_ID> (160)
185

>  <Formula> (160)
CH4N2O2

>  <MolWeight> (160)
76.05466

>  <Cat> (160)
S1896

>  <Name> (160)
Hydroxyurea (Cytodrox)

>  <Synonyms> (160)
Hydrea, Biosupressin

>  <Target> (160)
DNA/RNA Synthesis

>  <Form> (160)
Free Base

>  <CAS> (160)
127-07-1

>  <URL> (160)
http://www.selleckchem.com/products/Hydroxyurea(Cytodrox).html

$$$$
Nicotinamide.cdx
csChFnd80/03062013462D

  9  9  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
M  END
>  <Mol_ID> (161)
188

>  <Formula> (161)
C6H6N2O

>  <MolWeight> (161)
122.12464

>  <Cat> (161)
S1899

>  <Name> (161)
Nicotinamide (Vitamin B3)

>  <Synonyms> (161)
Niacinamide

>  <Target> (161)
Sirtuin

>  <Form> (161)
Free Base

>  <CAS> (161)
98-92-0

>  <URL> (161)
http://www.selleckchem.com/products/Nicotinamide(Niacinamide).html

$$$$
Flutamide .cdx
csChFnd80/03062013462D

 19 19  0  0  0  0  0  0  0  0999 V2000
    2.4291    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8624    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8624    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    4.2049    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.2167    5.6049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    3.5049    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.2167    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    2.1000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6976    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0748    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2873    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4997    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7121    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4997    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2873    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
  4 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 15 19  2  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
M  END
>  <Mol_ID> (162)
192

>  <Formula> (162)
C11H11F3N2O3

>  <MolWeight> (162)
276.2118496

>  <Cat> (162)
S1908

>  <Name> (162)
Flutamide (Eulexin)

>  <Synonyms> (162)
Flutamin, Drogenil 

>  <Target> (162)
P450

>  <Form> (162)
Free Base

>  <CAS> (162)
13311-84-7

>  <URL> (162)
http://www.selleckchem.com/products/Flutamide(Eulexin).html

$$$$
FLUVASTATIN SODIUM.cdx
csChFnd80/03062013462D

 31 32  0  0  0  0  0  0  0  0999 V2000
    2.8000    3.4496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    4.6620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    4.6620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.2371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.2371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1694    3.7406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3157    5.1330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0368    5.7024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2062    2.8071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7467    7.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7835    8.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4199    7.4982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9151    1.4377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9555    0.5009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2870    0.9335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5781    2.3029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5377    3.2397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3238    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5240    5.8305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7322    5.1330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9404    5.8305    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1487    5.1330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3569    5.8305    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.5651    5.1330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7733    5.8305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9404    7.2257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3569    7.2257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9816    5.1330    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   15.1940    5.8330    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   12.7733    7.2257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  2  1  0  0  0  0
  7 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 10 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 10  1  0  0  0  0
 16 19  1  0  0  0  0
  8 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 22 27  1  1  0  0  0
 24 28  1  1  0  0  0
 26 29  1  0  0  0  0
 26 31  2  0  0  0  0
M  END
>  <Mol_ID> (163)
193

>  <Formula> (163)
C24H25FNNaO4

>  <MolWeight> (163)
433.4477732

>  <Cat> (163)
S1909

>  <Name> (163)
Fluvastatin sodium (Lescol)

>  <Synonyms> (163)
Vastin

>  <Target> (163)
HMG-CoA Reductase

>  <Form> (163)
Sodium

>  <CAS> (163)
93957-55-2

>  <URL> (163)
http://www.selleckchem.com/products/Fluvastatin-Sodium(Lescol).htm

$$$$

csChFnd80/03062013462D

 29 30  0  0  0  0  0  0  0  0999 V2000
    7.6370   -5.5926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6370   -6.9926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8495   -7.6926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0619   -6.9926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0619   -5.5926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8495   -4.8926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8495   -9.0878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6412   -9.7853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0577   -9.7853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4288   -9.0853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2164   -9.7853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2164  -11.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4288  -11.8853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6412  -11.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0577  -11.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2701  -11.8853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4826  -11.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4826   -9.7853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2701   -9.0853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8495   -3.4974    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0577   -2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6412   -2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6908  -11.8829    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   13.6908  -13.2780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8990  -11.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0081  -11.8829    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0081  -13.2780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7999  -11.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2065  -12.7676    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  8  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19  9  1  0  0  0  0
  6 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 17 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 12 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
M  END
>  <Mol_ID> (164)
196

>  <Formula> (164)
C25H30ClN3

>  <MolWeight> (164)
407.9788

>  <Cat> (164)
S1917

>  <Name> (164)
Crystal violet 

>  <Synonyms> (164)
Gentian violet, Hexamethyl pararosaniline chloride 

>  <Target> (164)
Others

>  <Form> (164)
quaternary-N chloride salt

>  <CAS> (164)
548-62-9

>  <URL> (164)
http://www.selleckchem.com/products/Crystal-violet.html

$$$$
KENACORT (triamcinolone).cdx
csChFnd80/03062013462D

 30 33  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6019    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    6.0326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7563    3.9326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    5.7652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3019    7.2451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3019    8.6451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6119    7.0226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
  5 19  1  1  0  0  0
  9 20  1  1  0  0  0
 14 21  1  1  0  0  0
 12 22  1  1  0  0  0
 17 23  1  1  0  0  0
 10 24  1  6  0  0  0
 11 25  1  6  0  0  0
 16 26  1  6  0  0  0
 17 27  1  6  0  0  0
 23 28  1  0  0  0  0
 28 29  1  0  0  0  0
 23 30  2  0  0  0  0
M  END
>  <Mol_ID> (165)
199

>  <Formula> (165)
C21H27FO6

>  <MolWeight> (165)
394.4338832

>  <Cat> (165)
S1933

>  <Name> (165)
Triamcinolone (Aristocort)

>  <Synonyms> (165)
N/A

>  <Target> (165)
Glucocorticoid Receptor

>  <Form> (165)
Free Base

>  <CAS> (165)
124-94-7

>  <URL> (165)
http://www.selleckchem.com/products/Triamcinolone(Aristocort).html

$$$$
Azilsartan MedoxoMil.cdx
csChFnd80/03062013462D

 42 47  0  0  0  0  0  0  0  0999 V2000
   10.1373    2.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7046    1.0404    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3046    1.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8720    2.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0046    3.1948    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3679    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9984    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5658    1.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5026    2.6630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0700    3.9944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0068    5.0348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7006    4.2855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4687    2.8045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5091    1.8677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8406    2.3003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0046    4.5948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6419    6.6948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4295    7.3948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2171    6.6948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2171    5.2948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4295    4.5948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6419    5.2948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8544    7.3948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8544    8.7948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0668    9.4948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2792    8.7948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2792    7.3948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0668    6.6948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1262   11.1782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4956   10.8871    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6419    9.4948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3630    8.9254    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4262    9.9658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0339    9.8194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2680    5.6170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6457    5.6713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    7.0407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    7.1870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8985    5.9081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8581    4.9713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.0811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0045    3.5790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  4  9  2  0  0  0  0
  3  6  2  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  9 10  1  0  0  0  0
 14 15  1  0  0  0  0
 13 14  1  0  0  0  0
  1 13  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 17 22  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 23 28  2  0  0  0  0
 17 23  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 29 33  1  0  0  0  0
 33 34  2  0  0  0  0
 24 31  1  0  0  0  0
 16 20  1  0  0  0  0
  5 16  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 36 40  1  0  0  0  0
 37 41  2  0  0  0  0
 40 42  1  0  0  0  0
 35 39  1  0  0  0  0
 12 35  1  0  0  0  0
M  END
>  <Mol_ID> (166)
200

>  <Formula> (166)
C30H24N4O8

>  <MolWeight> (166)
568.53356

>  <Cat> (166)
S3057

>  <Name> (166)
Azilsartan Medoxomil (TAK-491)

>  <Synonyms> (166)
N/A

>  <Target> (166)
RAAS

>  <Form> (166)
Free Base

>  <CAS> (166)
863031-21-4

>  <URL> (166)
http://www.selleckchem.com/products/azilsartan-medoxomil-tak-491.html

$$$$
Epothilone A.cdx
csChFnd80/03062013462D

 34 36  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6061    1.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4290    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6061    3.9326    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    7.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5617    8.5156    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1291    9.8471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7291    9.8471    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2965    8.5156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9491   10.9758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.5951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2847    3.0900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0372    0.3405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3061    5.1451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8241    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0624    4.0431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  1  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14  9  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 13  1  0  0  0  0
  6  2  1  0  0  0  0
 10 18  1  1  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 21  2  0  0  0  0
 23 26  1  0  0  0  0
 14 27  2  0  0  0  0
  8 28  1  6  0  0  0
 11 29  1  1  0  0  0
 12 30  1  1  0  0  0
 15 31  2  0  0  0  0
 17 32  1  6  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
M  END
>  <Mol_ID> (167)
204

>  <Formula> (167)
C26H39NO6S

>  <MolWeight> (167)
493.65596

>  <Cat> (167)
S1297

>  <Name> (167)
Epothilone A

>  <Synonyms> (167)
N/A

>  <Target> (167)
Microtubule Associated

>  <Form> (167)
Free Base

>  <CAS> (167)
152044-53-6

>  <URL> (167)
http://www.selleckchem.com/products/Epothilone-A.html

$$$$
Floxuridine.cdx
csChFnd80/03062013462D

 17 18  0  0  0  0  0  0  0  0999 V2000
    3.4963    3.2831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3636    2.4602    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7963    1.1287    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1963    1.1287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6289    2.4602    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9558    2.8913    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0368    2.8913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9762    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9962    1.9545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3276    2.3871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6187    3.7565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5783    4.6933    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2468    4.2607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2100    5.1942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3644    1.4536    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.9456    4.1877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  5  6  1  1  0  0  0
  2  7  1  1  0  0  0
  7  8  1  0  0  0  0
  3  9  1  6  0  0  0
  6 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14  6  1  0  0  0  0
 14 15  2  0  0  0  0
 11 16  1  0  0  0  0
 12 17  2  0  0  0  0
M  END
>  <Mol_ID> (168)
205

>  <Formula> (168)
C9H11FN2O5

>  <MolWeight> (168)
246.1924432

>  <Cat> (168)
S1299

>  <Name> (168)
Floxuridine

>  <Synonyms> (168)
Fludara, Fluorodeoxyuridine, FUDR, FdUrd, Floxuridin, FAMP 

>  <Target> (168)
DNA/RNA Synthesis

>  <Form> (168)
Free Base

>  <CAS> (168)
50-91-9

>  <URL> (168)
http://www.selleckchem.com/products/Floxuridine.html

$$$$
Ftorafur.cdx
csChFnd80/03062013462D

 14 15  0  0  0  0  0  0  0  0999 V2000
    1.2082    5.9430    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.5430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    3.8430    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.5430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.9430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.6430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    8.0382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.6406    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.8455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5063    2.1982    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4342    1.2979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9591    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3557    0.0982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6938    1.4568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  2  0  0  0  0
  5  8  1  0  0  0  0
  2  9  2  0  0  0  0
 10  3  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
M  END
>  <Mol_ID> (169)
206

>  <Formula> (169)
C8H9FN2O3

>  <MolWeight> (169)
200.1670632

>  <Cat> (169)
S1300

>  <Name> (169)
Tegafur (FT-207, NSC 148958)

>  <Synonyms> (169)
N/A

>  <Target> (169)
DNA/RNA Synthesis

>  <Form> (169)
Free Base

>  <CAS> (169)
17902-23-7

>  <URL> (169)
http://www.selleckchem.com/products/Ftorafur.html

$$$$
Ifosfamide.cdx
csChFnd80/03062013462D

 14 14  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    3.4976    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    1.4000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  4 14  2  0  0  0  0
M  END
>  <Mol_ID> (170)
208

>  <Formula> (170)
C7H15Cl2N2O2P

>  <MolWeight> (170)
261.085961

>  <Cat> (170)
S1302

>  <Name> (170)
Ifosfamide

>  <Synonyms> (170)
Mitoxana, Ifex

>  <Target> (170)
DNA/RNA Synthesis

>  <Form> (170)
Free Base

>  <CAS> (170)
3778-73-2

>  <URL> (170)
http://www.selleckchem.com/products/Ifosfamide.html

$$$$
Megestrol Acetate.cdx
csChFnd80/03062013462D

 31 34  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    5.5951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    3.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    6.0278    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.7951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.8951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.7951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3019    7.2402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6970    7.2402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6043    8.4484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9542    5.6654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3153    4.3178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3288    3.3313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6629    3.9567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
  7 19  1  0  0  0  0
  5 20  1  1  0  0  0
 10 21  1  6  0  0  0
  9 22  1  1  0  0  0
 11 23  1  6  0  0  0
 12 24  1  1  0  0  0
 17 25  1  1  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 17 28  1  6  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
M  END
>  <Mol_ID> (171)
209

>  <Formula> (171)
C24H32O4

>  <MolWeight> (171)
384.50848

>  <Cat> (171)
S1304

>  <Name> (171)
Megestrol Acetate

>  <Synonyms> (171)
Megace, Megace ES

>  <Target> (171)
Androgen Receptor

>  <Form> (171)
Free Base

>  <CAS> (171)
595-33-5

>  <URL> (171)
http://www.selleckchem.com/products/Megestrol-Acetate.html

$$$$
Mercaptopurine.cdx
csChFnd80/03062013462D

 10 11  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7563    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7563    2.5326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  2  0  0  0  0
  4  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
M  END
>  <Mol_ID> (172)
210

>  <Formula> (172)
C5H4N4S

>  <MolWeight> (172)
152.17706

>  <Cat> (172)
S1305

>  <Name> (172)
Mercaptopurine (6-MP)

>  <Synonyms> (172)
N/A

>  <Target> (172)
DNA/RNA Synthesis 

>  <Form> (172)
Free Base

>  <CAS> (172)
50-44-2

>  <URL> (172)
http://www.selleckchem.com/products/Mercaptopurine.html

$$$$
Streptozocin.cdx
csChFnd80/03062013462D

 18 18  0  0  0  0  0  0  0  0999 V2000
    6.0622    3.5073    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    2.1024    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2788    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4955    2.1024    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4955    3.5073    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2788    4.2098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    1.4024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    3.5073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  1  0  0  0
  4  8  1  1  0  0  0
  2  9  1  1  0  0  0
  5 10  1  6  0  0  0
  3 11  1  6  0  0  0
 10 12  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  2  0  0  0  0
 13 18  2  0  0  0  0
M  END
>  <Mol_ID> (173)
211

>  <Formula> (173)
C8H15N3O7

>  <MolWeight> (173)
265.2206

>  <Cat> (173)
S1312

>  <Name> (173)
Streptozotocin (STZ)

>  <Synonyms> (173)
NSC-85998

>  <Target> (173)
DNA alkylator

>  <Form> (173)
Free Base

>  <CAS> (173)
18883-66-4

>  <URL> (173)
http://www.selleckchem.com/products/Streptozotocin.html

$$$$
ki16425.cdx
csChFnd80/03062013462D

 32 34  0  0  0  0  0  0  0  0999 V2000
    2.8044    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8044    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0169    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2293    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2293    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0169    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0169    4.1951    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.4375    2.7976    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.4375    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6458    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8540    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0622    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8540    4.1927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0622    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3412    4.3209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2780    5.3613    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5780    6.5737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2085    6.2826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6312    2.9562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1718    7.2161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4628    8.5856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4224    9.5223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0909    9.0897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7999    7.7203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8403    6.7835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0542   10.0232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7273    9.5921    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6905   10.5257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3636   10.0945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3269   11.0281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.5969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6169   12.3927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 14  2  0  0  0  0
 15 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 20  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
M  END
>  <Mol_ID> (174)
212

>  <Formula> (174)
C23H23ClN2O5S

>  <MolWeight> (174)
474.95712

>  <Cat> (174)
S1315

>  <Name> (174)
Ki16425

>  <Synonyms> (174)
N/A

>  <Target> (174)
LPA Receptor

>  <Form> (174)
Free Base

>  <CAS> (174)
355025-24-0 

>  <URL> (174)
http://www.selleckchem.com/products/Ki16425.html

$$$$
Costunolide.cdx
csChFnd80/03062013462D

 17 18  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.7240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.5240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.7240    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    3.4240    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    4.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.5240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.1240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9284    1.3546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3207    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8901    2.4872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0183    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2548    2.7773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  3 11  1  0  0  0  0
  5 12  1  0  0  0  0
  7 13  1  6  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  8 15  1  1  0  0  0
 14 16  2  0  0  0  0
 15 17  2  0  0  0  0
M  END
>  <Mol_ID> (175)
214

>  <Formula> (175)
C15H20O2

>  <MolWeight> (175)
232.3181

>  <Cat> (175)
S1319

>  <Name> (175)
Costunolide

>  <Synonyms> (175)
N/A

>  <Target> (175)
Telomerase

>  <Form> (175)
Free Base

>  <CAS> (175)
553-21-9

>  <URL> (175)
http://www.selleckchem.com/products/Costunolide.html

$$$$
Dexamethasone.cdx
csChFnd80/03062013462D

 30 33  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6019    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4162    5.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2395    5.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8248    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8143    5.3326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8919    6.3460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2261    6.9714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8650    8.3190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
  5 19  1  1  0  0  0
  9 20  1  1  0  0  0
 14 21  1  1  0  0  0
 12 22  1  1  0  0  0
 17 23  1  1  0  0  0
 10 24  1  6  0  0  0
 11 25  1  6  0  0  0
 16 26  1  6  0  0  0
 17 27  1  6  0  0  0
 23 28  2  0  0  0  0
 23 29  1  0  0  0  0
 29 30  1  0  0  0  0
M  END
>  <Mol_ID> (176)
215

>  <Formula> (176)
C22H29FO5

>  <MolWeight> (176)
392.4610632

>  <Cat> (176)
S1322

>  <Name> (176)
Dexamethasone

>  <Synonyms> (176)
Decadron

>  <Target> (176)
IL Receptor

>  <Form> (176)
Free Base

>  <CAS> (176)
18296

>  <URL> (176)
http://www.selleckchem.com/products/Dexamethasone.html

$$$$
Etodolac.cdx
csChFnd80/03062013462D

 21 23  0  0  0  0  0  0  0  0999 V2000
    2.0927    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4927    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1927    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4927    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0927    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3927    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5621    1.5035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7085    2.8958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4295    3.4653    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6947    0.6806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9737    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1200    2.6424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9874    3.4653    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3951    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6874    4.6777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2874    4.6777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9874    5.8901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0874    4.6777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7850    5.8859    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7850    3.4695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  4  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  8  1  0  0  0  0
  5 14  1  0  0  0  0
 14 15  1  0  0  0  0
 13 16  1  1  0  0  0
 13 17  1  6  0  0  0
 17 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
M  END
>  <Mol_ID> (177)
217

>  <Formula> (177)
C17H21NO3

>  <MolWeight> (177)
287.35354

>  <Cat> (177)
S1328

>  <Name> (177)
Etodolac (Lodine)

>  <Synonyms> (177)
Lodine, Lodine XL

>  <Target> (177)
COX
COX

>  <Form> (177)
Free Base

>  <CAS> (177)
41340-25-4

>  <URL> (177)
http://www.selleckchem.com/products/Etodolac.html

$$$$
Genistein.cdx
csChFnd80/03062013462D

 20 22  0  0  0  0  0  0  0  0999 V2000
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    4.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  4  1  0  0  0  0
 10 11  2  0  0  0  0
  9 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 15 18  1  0  0  0  0
  1 19  1  0  0  0  0
  5 20  1  0  0  0  0
M  END
>  <Mol_ID> (178)
224

>  <Formula> (178)
C15H10O5

>  <MolWeight> (178)
270.2369

>  <Cat> (178)
S1342

>  <Name> (178)
Genistein

>  <Synonyms> (178)
N/A

>  <Target> (178)
Topoisomerase
EGFR

>  <Form> (178)
Free Base

>  <CAS> (178)
446-72-0

>  <URL> (178)
http://www.selleckchem.com/products/Genistein.html

$$$$
Ginkgolide B.cdx
csChFnd80/03062013462D

 32 37  0  0  0  0  0  0  0  0999 V2000
    5.2152    3.8048    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.0028    4.5048    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9624    3.5680    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5318    2.2891    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9241    2.4354    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5700    3.4217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2790    2.0523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4914    1.3523    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1366    1.7354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1770    2.6722    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6075    3.9512    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.8986    5.3206    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6862    6.0206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6458    5.0838    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5693    2.8185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8604    4.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6479    4.8879    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    1.4829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1291    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2318    1.0766    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2624    4.7805    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6404    5.8571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9981    4.7214    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9981    3.3214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9880    2.3315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3894    1.9722    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2610    6.6729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2710    7.6628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6133    7.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6233    8.0252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6379    5.8779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1393    4.7574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  4  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11  1  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14  1  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 11  1  0  0  0  0
  7 18  2  0  0  0  0
  8 19  1  6  0  0  0
  4 20  1  6  0  0  0
  3 21  1  6  0  0  0
  2 22  1  1  0  0  0
 14 23  1  6  0  0  0
 23 24  1  0  0  0  0
  5 24  1  6  0  0  0
 24 25  2  0  0  0  0
 10 26  1  6  0  0  0
 12 27  1  1  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 17 31  1  1  0  0  0
 16 32  2  0  0  0  0
M  END
>  <Mol_ID> (179)
225

>  <Formula> (179)
C20H24O10

>  <MolWeight> (179)
424.39856

>  <Cat> (179)
S1343

>  <Name> (179)
Ginkgolide B

>  <Synonyms> (179)
BN 52021 

>  <Target> (179)
PAFR

>  <Form> (179)
Free Base

>  <CAS> (179)
15291-77-7

>  <URL> (179)
http://www.selleckchem.com/products/Ginkgolide-B.html

$$$$
TG100-115.cdx
csChFnd80/03062013462D

 26 29  0  0  0  0  0  0  0  0999 V2000
    3.6331    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    3.4927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.2927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    3.4927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    5.5927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    3.4951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    7.6879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.7854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 10 12  1  0  0  0  0
  1 13  1  0  0  0  0
  2 14  1  0  0  0  0
 13 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 13  1  0  0  0  0
 14 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 14  1  0  0  0  0
 16 25  1  0  0  0  0
 23 26  1  0  0  0  0
M  END
>  <Mol_ID> (180)
227

>  <Formula> (180)
C18H14N6O2

>  <MolWeight> (180)
346.34276

>  <Cat> (180)
S1352

>  <Name> (180)
TG100-115

>  <Synonyms> (180)
N/A

>  <Target> (180)
PI3K

>  <Form> (180)
Free Base

>  <CAS> (180)
677297-51-7

>  <URL> (180)
http://www.selleckchem.com/products/TG100-115.html

$$$$
Lansoprazole.cdx
csChFnd80/03062013462D

 25 27  0  0  0  0  0  0  0  0999 V2000
    0.7000    5.6934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    3.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    4.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    5.6934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0368    2.2281    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3157    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1694    4.1899    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5240    2.1000    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
    6.7322    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9404    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5240    0.7049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9404    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1529    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3653    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3653    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1529    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1529    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5735    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7818    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9900    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1982    2.1000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.0932    3.8663    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.8868    3.8663    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 10 13  2  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 12  1  0  0  0  0
 18 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
M  END
>  <Mol_ID> (181)
228

>  <Formula> (181)
C16H14F3N3O2S

>  <MolWeight> (181)
369.3614696

>  <Cat> (181)
S1354

>  <Name> (181)
Lansoprazole

>  <Synonyms> (181)
Prevacid, Prevacid NapraPAC, Prevacid SoluTab

>  <Target> (181)
Proton Pump

>  <Form> (181)
Free Base

>  <CAS> (181)
103577-45-3

>  <URL> (181)
http://www.selleckchem.com/products/Lansoprazole.html

$$$$
mgcd265.cdx
csChFnd80/03062013462D

 36 40  0  0  0  0  0  0  0  0999 V2000
   18.9275    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9275    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1399    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3524    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3524    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1399    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7193    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5110    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3028    6.9903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.5110    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0946    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8863    6.9903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.0946    4.8976    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.6781    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4657    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2533    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2533    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4657    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6781    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4657    2.7976    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.0450    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0450    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8326    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8326    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0450    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2575    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2575    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5011    2.5326    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.6782    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5011    0.2674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1287    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4602    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2831    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4602    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1287    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.9200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 18 20  1  0  0  0  0
 17 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 22  1  0  0  0  0
 23 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 24  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 31 35  1  0  0  0  0
 35 36  1  0  0  0  0
 33 29  1  0  0  0  0
M  END
>  <Mol_ID> (182)
231

>  <Formula> (182)
C26H20FN5O2S2

>  <MolWeight> (182)
517.5977032

>  <Cat> (182)
S1361

>  <Name> (182)
MGCD-265

>  <Synonyms> (182)
N/A

>  <Target> (182)
c-Met, VEGFR, Tie-2 

>  <Form> (182)
Free Base

>  <CAS> (182)
875337-44-3

>  <URL> (182)
http://www.selleckchem.com/products/MGCD-265.html

$$$$
ON-01910.cdx
csChFnd80/03062013462D

 32 32  0  0  0  0  0  0  0  0999 V2000
    6.0664    8.4073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    7.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4997    7.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4997    8.4073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    9.1097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831   10.5097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7121    6.3024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    6.3024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706   11.2097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9246    7.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    7.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    9.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    8.4073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    9.1073    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    8.4073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4357   10.1007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4225   10.1007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    7.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    6.3049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    0.7000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.0706    0.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    6.0706    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  4  8  1  0  0  0  0
  2  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
  1 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 15 18  2  0  0  0  0
 16 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 19  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 23 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 32  2  0  0  0  0
M  END
>  <Mol_ID> (183)
232

>  <Formula> (183)
C21H24NNaO8S

>  <MolWeight> (183)
473.47193

>  <Cat> (183)
S1362

>  <Name> (183)
Rigosertib (ON-01910)

>  <Synonyms> (183)
ON-01910

>  <Target> (183)
PLK

>  <Form> (183)
Sodium Salt

>  <CAS> (183)
1225497-78-8

>  <URL> (183)
http://www.selleckchem.com/products/ON-01910.html

$$$$
KI8751.cdx
csChFnd80/03062013462D

 34 37  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    8.3879    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    6.9903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    6.9903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    8.3879    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    4.1951    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 11 14  1  0  0  0  0
  6 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
 20 22  1  0  0  0  0
 19 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 27  1  0  0  0  0
 32 33  1  0  0  0  0
 30 34  1  0  0  0  0
M  END
>  <Mol_ID> (184)
233

>  <Formula> (184)
C24H18F3N3O4

>  <MolWeight> (184)
469.4126296

>  <Cat> (184)
S1363

>  <Name> (184)
Ki8751

>  <Synonyms> (184)
N/A

>  <Target> (184)
VEGFR, c-Kit, PDGFR

>  <Form> (184)
Free Base

>  <CAS> (184)
228559-41-9

>  <URL> (184)
http://www.selleckchem.com/products/Ki8751.html

$$$$
EpothiloneB.cdx
csChFnd80/03062013462D

 35 37  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0580    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4828    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4828    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8143    1.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6372    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8143    3.9326    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8455    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7699    8.5156    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3373    9.8471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9373    9.8471    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5047    8.5156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1573   10.9758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.5951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4929    3.0900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2454    0.3405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5143    5.1451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0324    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2706    4.0431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  1  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14  9  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 13  1  0  0  0  0
  6  2  1  0  0  0  0
 10 18  1  1  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 21  2  0  0  0  0
 23 26  1  0  0  0  0
 14 27  2  0  0  0  0
  8 28  1  6  0  0  0
 11 29  1  1  0  0  0
 12 30  1  1  0  0  0
 15 31  2  0  0  0  0
 17 32  1  6  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
  2 35  1  6  0  0  0
M  END
>  <Mol_ID> (185)
234

>  <Formula> (185)
C27H41NO6S

>  <MolWeight> (185)
507.68254

>  <Cat> (185)
S1364

>  <Name> (185)
Patupilone (EPO906, Epothilone B)

>  <Synonyms> (185)
N/A 

>  <Target> (185)
Microtubule Associated

>  <Form> (185)
Free Base

>  <CAS> (185)
152044-54-7

>  <URL> (185)
http://www.selleckchem.com/products/Epothilone-B.html

$$$$
CHIR-99021 (CT99021) hcl.cdx
csChFnd80/03062013462D

 33 35  0  0  0  0  0  0  0  0999 V2000
   10.8798    4.9415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8798    3.5415    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0922    2.8415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3047    3.5415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3047    4.9415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0922    5.6415    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5129    5.6391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5129    2.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6716    5.6391    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4633    4.9415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2551    5.6391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0469    4.9415    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8387    5.6391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8387    7.0391    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6262    7.7391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4138    7.0391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4138    5.6391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6262    4.9391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2056    7.7367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.4318    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.6592    1.4516    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.0286    1.1606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7286    2.3730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7919    3.4134    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7253    4.9391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9378    5.6391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9378    7.0391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7253    7.7391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5129    7.0391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1161    2.5188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1460    7.7367    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   13.3047    7.7367    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.3633    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  4  8  1  0  0  0  0
  1  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  3  0  0  0  0
  8 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24  8  2  0  0  0  0
  7 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29  7  1  0  0  0  0
 23 30  1  0  0  0  0
 27 31  1  0  0  0  0
 29 32  1  0  0  0  0
M  END
>  <Mol_ID> (186)
235

>  <Formula> (186)
C22H19Cl3N8

>  <MolWeight> (186)
501.79886

>  <Cat> (186)
S2924

>  <Name> (186)
CHIR-99021 (CT99021) HCl

>  <Synonyms> (186)
N/A

>  <Target> (186)
PI3K/Akt/mTOR

>  <Form> (186)
Hydrochloride

>  <CAS> (186)
252917-06-9 (free base)

>  <URL> (186)
http://www.selleckchem.com/products/chir-99021-ct99021-hcl.html

$$$$
BMS707035.cdx
csChFnd80/03062013462D

 28 30  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.7058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.3058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.6058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.3058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.7058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.4058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.4034    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.6082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    3.3058    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.6082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    3.3058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    1.2131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    2.6058    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    3.3058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    4.7058    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    5.4058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    4.7058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    5.4034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    6.8009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    5.4034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    2.6082    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    1.2082    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    0.5082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    2.6082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    3.3082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7040    1.2082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4015    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 11  2  0  0  0  0
 17 18  1  0  0  0  0
 16 19  2  0  0  0  0
 15 20  1  0  0  0  0
 14 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 21  1  0  0  0  0
 22 27  2  0  0  0  0
 22 28  2  0  0  0  0
M  END
>  <Mol_ID> (187)
236

>  <Formula> (187)
C17H19FN4O5S

>  <MolWeight> (187)
410.4199632

>  <Cat> (187)
S1366

>  <Name> (187)
BMS-707035

>  <Synonyms> (187)
N/A

>  <Target> (187)
Integrase

>  <Form> (187)
Free Base

>  <CAS> (187)
729607-74-3

>  <URL> (187)
http://www.selleckchem.com/products/BMS-707035.html

$$$$
Amonafide.cdx
csChFnd80/03062013462D

 21 23  0  0  0  0  0  0  0  0999 V2000
    1.2124    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.5951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.6903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    6.2927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  1  2  0  0  0  0
  5 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  7  1  0  0  0  0
  3 14  1  0  0  0  0
 13 15  2  0  0  0  0
 12 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 11 21  2  0  0  0  0
M  END
>  <Mol_ID> (188)
237

>  <Formula> (188)
C16H17N3O2

>  <MolWeight> (188)
283.32508

>  <Cat> (188)
S1367

>  <Name> (188)
Amonafide

>  <Synonyms> (188)
AS1413, Xanafide, Quinamed

>  <Target> (188)
Topoisomerase

>  <Form> (188)
Free Base

>  <CAS> (188)
69408-81-7

>  <URL> (188)
http://www.selleckchem.com/products/Amonafide.html

$$$$
Acitretin.cdx
csChFnd80/03062013462D

 24 24  0  0  0  0  0  0  0  0999 V2000
    2.4249    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    4.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    5.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3452    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5577    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3452    5.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7701    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9825    3.5073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7701    5.6073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    1.4024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    5.6098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  9 12  1  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
  3 20  1  0  0  0  0
  4 21  1  0  0  0  0
  2 22  1  0  0  0  0
 22 23  1  0  0  0  0
  6 24  1  0  0  0  0
M  END
>  <Mol_ID> (189)
238

>  <Formula> (189)
C21H26O3

>  <MolWeight> (189)
326.42934

>  <Cat> (189)
S1368

>  <Name> (189)
Acitretin

>  <Synonyms> (189)
Etretin, RO 10-1670

>  <Target> (189)
Retinoid Receptor

>  <Form> (189)
Free Base

>  <CAS> (189)
55079-83-9

>  <URL> (189)
http://www.selleckchem.com/products/Acitretin.html

$$$$
Drospirenone.cdx
csChFnd80/03062013462D

 34 40  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.7000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0580    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0580    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    3.0674    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4248    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6019    5.3326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.9942    2.9210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9542    5.6950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0274    7.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7204    7.5948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8394    6.5068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1975    7.8529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.1000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4103    1.0377    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.1000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    1.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7771    4.5623    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.2000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4162    6.2875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  7 11  1  0  0  0  0
 11  8  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 10  1  0  0  0  0
 12 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 13  1  0  0  0  0
 16 19  1  0  0  0  0
 19 17  1  0  0  0  0
 18 20  1  1  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 18  1  0  0  0  0
  2 24  2  0  0  0  0
 21 25  2  0  0  0  0
  7 26  1  6  0  0  0
 10 27  1  6  0  0  0
  8 28  1  6  0  0  0
 12 29  1  6  0  0  0
 16 30  1  6  0  0  0
 17 31  1  6  0  0  0
  9 32  1  1  0  0  0
 13 33  1  1  0  0  0
  5 34  1  1  0  0  0
M  END
>  <Mol_ID> (190)
240

>  <Formula> (190)
C24H30O3

>  <MolWeight> (190)
366.4932

>  <Cat> (190)
S1377

>  <Name> (190)
Drospirenone

>  <Synonyms> (190)
Angeliq

>  <Target> (190)
Estrogen/progestogen Receptor

>  <Form> (190)
Free Base

>  <CAS> (190)
67392-87-4

>  <URL> (190)
http://www.selleckchem.com/products/Drospirenone.html

$$$$
Nafamostat mesylate.cdx
csChFnd80/03062013462D

 36 36  0  0  0  0  0  0  0  0999 V2000
    6.2879    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5879    4.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1879    4.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4878    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1879    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5879    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6830    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3806    4.8413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3806    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7757    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4757    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8757    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5757    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8757    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4757    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5757    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9757    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6757    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9757    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0708    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7684    0.0042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.7684    2.4207    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0927    3.6331    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3951    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0927    6.0496    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8413    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2940    4.3844    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.5950    3.1736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9930    5.5952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5048    3.6854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0832    5.0834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3794    4.3844    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.6804    3.1736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0784    5.5952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5902    3.6854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1686    5.0834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
 12 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 13  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
  4 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  2  0  0  0  0
 27 31  2  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  2  0  0  0  0
 32 36  2  0  0  0  0
M  END
>  <Mol_ID> (191)
245

>  <Formula> (191)
C21H25N5O8S2

>  <MolWeight> (191)
539.5819

>  <Cat> (191)
S1386

>  <Name> (191)
Nafamostat mesylate

>  <Synonyms> (191)
Futhan, FUT-175

>  <Target> (191)
Proteasome

>  <Form> (191)
Dimesylate

>  <CAS> (191)
82956-11-4

>  <URL> (191)
http://www.selleckchem.com/products/Nafamostat-mesylate.html

$$$$
Omeprazole.cdx
csChFnd80/03062013462D

 24 26  0  0  0  0  0  0  0  0999 V2000
    2.4165    4.3289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.9289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.2289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.9289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.3289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    5.0289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1728    2.4963    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9957    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1728    4.7615    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.2313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.9289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3908    3.6289    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
    9.0884    4.8371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0884    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4836    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1836    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5836    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2836    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5836    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1836    3.6331    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4860    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6787    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2811    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6763    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 16 21  1  0  0  0  0
 18 22  1  0  0  0  0
 17 23  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (192)
247

>  <Formula> (192)
C17H19N3O3S

>  <MolWeight> (192)
345.41606

>  <Cat> (192)
S1389

>  <Name> (192)
Omeprazole (Prilosec)

>  <Synonyms> (192)
Losec, Omesec, Prilosec, Zegerid

>  <Target> (192)
Proton Pump, ATPase

>  <Form> (192)
Free Base

>  <CAS> (192)
73590-58-6

>  <URL> (192)
http://www.selleckchem.com/products/Omeprazole.html

$$$$
Pelitinib.cdx
csChFnd80/03062013462D

 33 35  0  0  0  0  0  0  0  0999 V2000
    8.4576    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4576    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6700    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8825    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8825    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6700    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0949    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0949    8.3879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5156    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7280    4.8903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2494    8.3854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2494    9.7806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4576   10.4781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2494    5.5903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8329    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    7.6830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.2879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    7.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0949    4.1927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3031    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3031    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5156    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7280    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7280    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5156    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5156    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   16.9362    1.3976    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
  1 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  2 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 17 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
  7 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 26  1  0  0  0  0
 28 32  1  0  0  0  0
 29 33  1  0  0  0  0
 11 12  3  0  0  0  0
M  END
>  <Mol_ID> (193)
249

>  <Formula> (193)
C24H23ClFN5O2

>  <MolWeight> (193)
467.9231232

>  <Cat> (193)
S1392

>  <Name> (193)
Pelitinib (EKB-569)

>  <Synonyms> (193)
WAY-EKB 569

>  <Target> (193)
EGFR

>  <Form> (193)
Free Base

>  <CAS> (193)
257933-82-7

>  <URL> (193)
http://www.selleckchem.com/products/Pelitinib.html

$$$$
resveratrol.cdx
csChFnd80/03062013462D

 17 18  0  0  0  0  0  0  0  0999 V2000
    1.3476    3.5226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7099    2.1703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0622    1.8080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0522    2.7979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6898    4.1502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3376    4.5126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.8837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3998    2.4368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3863    3.4233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7339    3.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0963    1.7099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4486    1.3476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4385    2.3376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0762    3.6898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7239    4.0522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0627    4.6764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8096    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
 14 16  1  0  0  0  0
 12 17  1  0  0  0  0
M  END
>  <Mol_ID> (194)
251

>  <Formula> (194)
C14H12O3

>  <MolWeight> (194)
228.24328

>  <Cat> (194)
S1396

>  <Name> (194)
Resveratrol

>  <Synonyms> (194)
N/A

>  <Target> (194)
Sirtuin

>  <Form> (194)
Free Base

>  <CAS> (194)
501-36-0

>  <URL> (194)
http://www.selleckchem.com/products/Resveratrol.html

$$$$
S1130.cdx
csChFnd80/03062013462D

 28 30  0  0  0  0  0  0  0  0999 V2000
    8.2972    5.0777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2972    3.6777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5096    2.9777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7221    3.6777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7221    5.0777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5096    5.7777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0848    5.7777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8723    5.0777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8723    3.6777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0848    2.9777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0848    7.1777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0848    1.5777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1082    6.8418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7388    7.1329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3062    8.4644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    8.7555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.7151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4326    6.3836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8020    6.0925    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5408    5.5104    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.7179    4.3777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5408    3.2451    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3179    4.3777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1082    1.9136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7388    1.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3062    0.2911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6466    7.3249    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  2  1  0  0  0  0
  7 11  2  0  0  0  0
 10 12  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
  8 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22  9  1  0  0  0  0
 13 20  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
>  <Mol_ID> (195)
255

>  <Formula> (195)
C20H19BrN4O3

>  <MolWeight> (195)
443.29386

>  <Cat> (195)
S1130

>  <Name> (195)
YM155 (Sepantronium Bromide)

>  <Synonyms> (195)
N/A

>  <Target> (195)
Survivin

>  <Form> (195)
Bromide

>  <CAS> (195)
781661-94-7

>  <URL> (195)
http://www.selleckchem.com/products/YM155.html

$$$$
Trilostane.cdx
csChFnd80/03062013462D

 28 32  0  0  0  0  0  0  0  0999 V2000
    2.4138    3.0899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4138    1.6899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6262    0.9899    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8387    1.6899    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8387    3.0899    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6262    3.7899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0511    0.9899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2635    1.6899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2635    3.0899    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0511    3.7899    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4760    3.7899    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4760    5.1900    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2635    5.8899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0511    5.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8074    3.3573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6303    4.4899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8074    5.6226    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2056    3.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.4827    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2056    0.9924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6363    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8387    0.2899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8387    4.4851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2635    4.4851    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6218    6.5774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2386    6.9494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6218    2.4025    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0511    2.3899    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  1 18  1  0  0  0  0
 18 19  3  0  0  0  0
  2 20  1  0  0  0  0
  3 21  1  1  0  0  0
  3 22  1  0  0  0  0
  4 22  1  6  0  0  0
  5 23  1  1  0  0  0
  9 24  1  1  0  0  0
 12 25  1  1  0  0  0
 17 26  1  1  0  0  0
 11 27  1  6  0  0  0
 10 28  1  6  0  0  0
M  END
>  <Mol_ID> (196)
257

>  <Formula> (196)
C20H27NO3

>  <MolWeight> (196)
329.43328

>  <Cat> (196)
S1404

>  <Name> (196)
Trilostane

>  <Synonyms> (196)
Vetoryl

>  <Target> (196)
Dehydrogenase

>  <Form> (196)
Free Base

>  <CAS> (196)
13647-35-3

>  <URL> (196)
http://www.selleckchem.com/products/Trilostane.html

$$$$
5-Aminolevulinic acid hydrochloride.cdx
csChFnd80/03062013462D

 10  8  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.3976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9360    1.8512    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  3  8  2  0  0  0  0
  6  9  2  0  0  0  0
M  END
>  <Mol_ID> (197)
263

>  <Formula> (197)
C5H10ClNO3

>  <MolWeight> (197)
167.5908

>  <Cat> (197)
S2553

>  <Name> (197)
5-Aminolevulinic acid hydrochloride

>  <Synonyms> (197)
Levulan, ALA

>  <Target> (197)
Others

>  <Form> (197)
Hydrochloride

>  <CAS> (197)
1297222

>  <URL> (197)
http://www.selleckchem.com/products/5-Aminolevulinic-acid-hydrochloride.html

$$$$
Droxinostat.cdx
csChFnd80/03062013462D

 16 16  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    2.1073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    4.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    2.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
M  END
>  <Mol_ID> (198)
264

>  <Formula> (198)
C11H14ClNO3

>  <MolWeight> (198)
243.68676

>  <Cat> (198)
S1422

>  <Name> (198)
Droxinostat

>  <Synonyms> (198)
N/A

>  <Target> (198)
HDAC 

>  <Form> (198)
Free Base

>  <CAS> (198)
99873-43-5

>  <URL> (198)
http://www.selleckchem.com/products/Droxinostat.html

$$$$
Repaglinide.cdx
csChFnd80/03062013462D

 33 35  0  0  0  0  0  0  0  0999 V2000
    3.6247    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    4.1903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    4.1903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8825    3.4927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.0907    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3031    3.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5156    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5156    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3031    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0907    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8825    6.2879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2448    7.6402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2549    8.6301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9026    8.2678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5402    6.9155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5302    5.9255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8825    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0907    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0907    0.0049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2989    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
  5 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 18  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 24  1  0  0  0  0
 17 30  1  6  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
M  END
>  <Mol_ID> (199)
266

>  <Formula> (199)
C27H36N2O4

>  <MolWeight> (199)
452.58574

>  <Cat> (199)
S1426

>  <Name> (199)
Repaglinide

>  <Synonyms> (199)
Prandin, GlucoNorm, NovoNorm

>  <Target> (199)
Potassium Channel

>  <Form> (199)
Free Base

>  <CAS> (199)
135062-02-1

>  <URL> (199)
http://www.selleckchem.com/products/Repaglinide.html

$$$$
Rolipram.cdx
csChFnd80/03062013462D

 20 22  0  0  0  0  0  0  0  0999 V2000
    3.7761    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4761    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8761    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5761    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8761    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4761    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5737    4.8413    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.3810    2.4207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6834    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9660    4.9877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2571    6.3571    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0447    7.0571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0043    6.1203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2528    4.9079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.8446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.1446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2911    3.7752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8988    8.4446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7785    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3834    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  1  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  7  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17  9  1  0  0  0  0
 12 18  2  0  0  0  0
  2 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (200)
267

>  <Formula> (200)
C16H21NO3

>  <MolWeight> (200)
275.34284

>  <Cat> (200)
S1430

>  <Name> (200)
Rolipram

>  <Synonyms> (200)
N/A

>  <Target> (200)
PDE

>  <Form> (200)
Free Base

>  <CAS> (200)
61413-54-5

>  <URL> (200)
http://www.selleckchem.com/products/Rolipram.html

$$$$
Tranilast.cdx
csChFnd80/03062013462D

 24 25  0  0  0  0  0  0  0  0999 V2000
    2.1000    2.4291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8024    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2073    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9097    2.4291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2073    3.6457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8024    3.6457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9073    4.8582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3073    4.8582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0073    6.0706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4073    6.0706    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3073    7.2831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1073    4.8582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4049    3.6415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1073    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5122    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2146    3.6415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5122    4.8582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2122    6.0706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6122    6.0706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5122    7.2831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.4291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1024    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7024    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
  1 21  1  0  0  0  0
 21 22  1  0  0  0  0
  2 23  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (201)
273

>  <Formula> (201)
C18H17NO5

>  <MolWeight> (201)
327.33128

>  <Cat> (201)
S1439

>  <Name> (201)
Tranilast (SB 252218)

>  <Synonyms> (201)
Rizaben, MK 341, Tranpro

>  <Target> (201)
Immunology & Inflammation related

>  <Form> (201)
Free Base

>  <CAS> (201)
53902-12-8
53902-12-8

>  <URL> (201)
http://www.selleckchem.com/products/Tranilast.html

$$$$
Zileuton.cdx
csChFnd80/03062013462D

 16 17  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    0.2674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    2.5326    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.9744    1.4000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.6720    2.6082    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6720    0.1918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9744    3.8165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0671    2.6082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7647    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7647    3.8165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
M  END
>  <Mol_ID> (202)
276

>  <Formula> (202)
C11H12N2O2S

>  <MolWeight> (202)
236.29018

>  <Cat> (202)
S1443

>  <Name> (202)
Zileuton

>  <Synonyms> (202)
ZYFLO

>  <Target> (202)
Lipoxygenase

>  <Form> (202)
Free Base

>  <CAS> (202)
111406-87-2

>  <URL> (202)
http://www.selleckchem.com/products/Zileuton.html

$$$$
Ziprasidone hydrochloride.cdx
csChFnd80/03062013462D

 29 32  0  0  0  0  0  0  0  0999 V2000
   13.3575    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0575    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4575    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1575    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4575    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0575    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8901    3.7563    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.7575    4.5792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.6248    3.7563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2934    4.1890    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0023    5.5584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6708    5.9910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6304    5.0542    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9215    3.6848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2530    3.2522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2989    5.4868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3090    4.4969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9567    4.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5943    6.2115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2420    6.5739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2521    5.5839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6144    4.2316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9667    3.8693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8540    5.6572    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    4.3502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4403    3.4691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5843    7.2015    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.9878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8534    7.9112    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  6  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 10  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 18  2  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 22  1  0  0  0  0
 19 27  1  0  0  0  0
 25 28  2  0  0  0  0
M  END
>  <Mol_ID> (203)
277

>  <Formula> (203)
C21H22Cl2N4OS

>  <MolWeight> (203)
449.39658

>  <Cat> (203)
S1444

>  <Name> (203)
Ziprasidone hydrochloride

>  <Synonyms> (203)
Geodon, Zeldox

>  <Target> (203)
5-HT Receptor,Dopamine Receptor

>  <Form> (203)
Hydrochloride

>  <CAS> (203)
122883-93-6

>  <URL> (203)
http://www.selleckchem.com/products/Ziprasidone-hydrochloride.html

$$$$
Aurora A Inhibitor I.cdx
csChFnd80/03062013462D

 42 46  0  0  0  0  0  0  0  0999 V2000
   10.8867    3.4951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    3.4951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5198    1.3976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7280    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.9404    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1529    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1529    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9404    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7280    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3611    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5693    3.4951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.7775    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3611    5.5879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.9900    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2024    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2024    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9900    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7775    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5693    6.2903    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    5.5903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    8.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    8.3854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    9.7854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289   10.4854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    9.7854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    8.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    7.6854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082   10.4830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.7854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  3  9  1  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  8  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 15 18  2  0  0  0  0
 17 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 17  1  0  0  0  0
 23 24  1  0  0  0  0
  6 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 26  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 34  1  0  0  0  0
 38 41  1  0  0  0  0
 41 42  1  0  0  0  0
M  END
>  <Mol_ID> (204)
279

>  <Formula> (204)
C31H31ClFN7O2

>  <MolWeight> (204)
588.0749432

>  <Cat> (204)
S1451

>  <Name> (204)
Aurora A Inhibitor I

>  <Synonyms> (204)
N/A

>  <Target> (204)
Aurora Kinase

>  <Form> (204)
Free Base

>  <CAS> (204)
1158838-45-9

>  <URL> (204)
http://www.selleckchem.com/products/Aurora-A-Inhibitor-I.html

$$$$
Ispinesib, SB-715992.cdx
csChFnd80/03062013462D

 37 40  0  0  0  0  0  0  0  0999 V2000
    6.0538   13.9733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538   12.5733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662   11.8733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786   12.5733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786   13.9733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662   14.6733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662   10.4781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    9.7806    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455   10.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    9.7806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    8.3806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    7.6806    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    8.3806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455   11.8757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207   10.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    9.7806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    8.3806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    7.6806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.6830    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    7.6830    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2662    6.2879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    8.3806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    9.7757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    7.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.2879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    2.1024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  8  1  0  0  0  0
  9 14  2  0  0  0  0
 10 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 11  1  0  0  0  0
 17 19  1  0  0  0  0
 13 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  1  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 21 25  1  0  0  0  0
 21 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 27 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 27  1  0  0  0  0
 31 34  1  0  0  0  0
 25 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
M  END
>  <Mol_ID> (205)
280

>  <Formula> (205)
C30H33ClN4O2

>  <MolWeight> (205)
517.06162

>  <Cat> (205)
S1452

>  <Name> (205)
Ispinesib (SB-715992)

>  <Synonyms> (205)
N/A 

>  <Target> (205)
Kinesin

>  <Form> (205)
Free Base

>  <CAS> (205)
336113-53-2

>  <URL> (205)
http://www.selleckchem.com/products/Ispinesib-mesilate(SB-715992).html

$$$$
Tipifarnib.cdx
csChFnd80/03062013462D

 34 38  0  0  0  0  0  0  0  0999 V2000
    2.2115    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2115    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6364    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6364    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    5.5903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2157    6.2878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6322    6.2878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    4.8927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    7.6802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    7.9713    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.7588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    5.7184    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8446    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0571    6.2878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0571    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8446    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6322    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2695    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4819    6.2878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4819    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2695    8.3879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2695    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6902    8.3854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2695    9.7830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0571    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0571    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2695    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4819    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4819    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2368    4.5060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8488    1.3951    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  1  0  0  0
  9 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15  9  1  0  0  0  0
 10 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 10  1  0  0  0  0
 17 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 18  1  0  0  0  0
 21 25  1  0  0  0  0
 23 26  2  0  0  0  0
 24 27  1  0  0  0  0
 25 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 25  1  0  0  0  0
 15 33  1  0  0  0  0
 29 34  1  0  0  0  0
M  END
>  <Mol_ID> (206)
281

>  <Formula> (206)
C27H22Cl2N4O

>  <MolWeight> (206)
489.39578

>  <Cat> (206)
S1453

>  <Name> (206)
Tipifarnib (Zarnestra)

>  <Synonyms> (206)
R115777

>  <Target> (206)
Farnesyltransferase, Ras

>  <Form> (206)
Free Base

>  <CAS> (206)
192185-72-1

>  <URL> (206)
http://www.selleckchem.com/products/Tipifarnib(R115777).html

$$$$
PHA-6806320.cdx
csChFnd80/03062013462D

 37 41  0  0  0  0  0  0  0  0999 V2000
    5.5914   10.5432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2892    9.3345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6849    9.3345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3828   10.5432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6849   11.7519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2892   11.7519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1957   10.5432    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5297   11.7753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1297   11.7753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3957   10.5432    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1297    9.3111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5297    9.3111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.5432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7784   10.5432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4763   11.7519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4763    9.3345    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8720    9.3345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6952    8.2014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0272    8.6342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0272   10.0348    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6952   10.4676    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6952    6.8009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0272    6.3681    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.8504    7.5011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4585    5.0407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8066    4.6795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4716    4.0538    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.8328    2.7057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8425    1.7153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2050    0.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5578    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5481    0.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1857    2.3432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4944    2.0765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1726    3.3301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5207    2.9688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5075    1.0896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  7  1  0  0  0  0
 10 13  1  0  0  0  0
  4 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 17  2  0  0  0  0
 18 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 19  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 28  1  0  0  0  0
 29 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 34 37  1  0  0  0  0
M  END
>  <Mol_ID> (207)
282

>  <Formula> (207)
C28H35N7O2

>  <MolWeight> (207)
501.6232

>  <Cat> (207)
S1454

>  <Name> (207)
PHA-680632

>  <Synonyms> (207)
N/A

>  <Target> (207)
Aurora Kinase

>  <Form> (207)
Free Base

>  <CAS> (207)
398493-79-3

>  <URL> (207)
http://www.selleckchem.com/products/PHA-680632.html

$$$$
untitled.cdx
csChFnd80/03062013462D

 30 33  0  0  0  0  0  0  0  0999 V2000
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4497    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2497    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0583    2.1077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1909    4.0694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1277    3.0290    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4277    1.8166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  7  8  2  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  2  7  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 11 16  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 17 21  1  0  0  0  0
 14 18  1  0  0  0  0
  1 11  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 24 27  1  0  0  0  0
 26 28  1  0  0  0  0
 29 30  1  0  0  0  0
 23 29  1  0  0  0  0
 10 22  1  0  0  0  0
M  END
>  <Mol_ID> (208)
284

>  <Formula> (208)
C19H16N6O4S

>  <MolWeight> (208)
424.43314

>  <Cat> (208)
S1456

>  <Name> (208)
Zibotentan (ZD4054)

>  <Synonyms> (208)
N/A

>  <Target> (208)
ETA Receptor

>  <Form> (208)
Free Base

>  <CAS> (208)
186497-07-4

>  <URL> (208)
http://www.selleckchem.com/products/Zibotentan(ZD4054).html

$$$$
Thiazovivin.cdx
csChFnd80/03062013462D

 22 24  0  0  0  0  0  0  0  0999 V2000
    4.9611    1.9082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9611    0.5082    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.2926    0.0756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1155    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2926    2.3409    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8325    2.7283    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5107    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2082    2.4165    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5579    2.1608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4253    2.9837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1463    2.4143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0220    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326    0.1991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4116    0.7685    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2082    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6034    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3009    3.6247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7009    3.6247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4009    4.8371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7009    6.0496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3009    6.0496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6009    4.8371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  1  2  0  0  0  0
  1  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
  7 15  2  0  0  0  0
  8 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
M  END
>  <Mol_ID> (209)
285

>  <Formula> (209)
C15H13N5OS

>  <MolWeight> (209)
311.36162

>  <Cat> (209)
S1459

>  <Name> (209)
Thiazovivin

>  <Synonyms> (209)
N/A

>  <Target> (209)
ROCK

>  <Form> (209)
Free Base

>  <CAS> (209)
1226056-71-8

>  <URL> (209)
http://www.selleckchem.com/products/Thiazovivin.html

$$$$
sp600125.cdx
csChFnd80/03062013462D

 17 20  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.7109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9284    0.1463    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3207    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 10 15  2  0  0  0  0
  7 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 11  1  0  0  0  0
M  END
>  <Mol_ID> (210)
286

>  <Formula> (210)
C14H8N2O

>  <MolWeight> (210)
220.22612

>  <Cat> (210)
S1460

>  <Name> (210)
SP600125

>  <Synonyms> (210)
N/A

>  <Target> (210)
JNK

>  <Form> (210)
Free Base

>  <CAS> (210)
129-56-6

>  <URL> (210)
http://www.selleckchem.com/products/SP600125.html

$$$$
FG-4592.cdx
csChFnd80/03062013462D

 26 28  0  0  0  0  0  0  0  0999 V2000
    4.8455    6.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    4.8976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    6.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    6.9976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.9976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    8.3927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    6.2976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    8.3903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    6.9976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    6.9976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    4.9049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  2  1  0  0  0  0
  3 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
  9 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 21  1  0  0  0  0
M  END
>  <Mol_ID> (211)
287

>  <Formula> (211)
C19H16N2O5

>  <MolWeight> (211)
352.34074

>  <Cat> (211)
S1007

>  <Name> (211)
Roxadustat (FG-4592)

>  <Synonyms> (211)
N/A 

>  <Target> (211)
HIF

>  <Form> (211)
Free Base

>  <CAS> (211)
808118-40-3

>  <URL> (211)
http://www.selleckchem.com/products/fg-4592.html

$$$$
Calcitriol .cdx
csChFnd80/03062013462D

 31 33  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    3.4927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6827    4.1927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6827    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7613    2.1233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1536    1.9770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7231    3.2559    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2578    2.7927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0877    3.5460    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.0212    2.5092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3859    2.7993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3194    1.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6841    2.0525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6176    1.0158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1152    3.3794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0487    2.3426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5188    4.8729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  1  0  0  0
  1  8  1  6  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 14  1  0  0  0  0
 13 21  1  6  0  0  0
 14 22  1  1  0  0  0
 20 23  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 23 31  1  6  0  0  0
M  END
>  <Mol_ID> (212)
288

>  <Formula> (212)
C27H44O3

>  <MolWeight> (212)
416.63646

>  <Cat> (212)
S1466

>  <Name> (212)
Calcitriol (Rocaltrol)

>  <Synonyms> (212)
Calcijex, Silkis, Rocaltrol, Topitriol, Cholecalciferol 

>  <Target> (212)
Others

>  <Form> (212)
Free Base

>  <CAS> (212)
32222-06-3

>  <URL> (212)
http://www.selleckchem.com/products/Calcitriol-(Rocaltrol).html

$$$$
Doxercalciferol.cdx
csChFnd80/03062013462D

 32 34  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    5.5951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    3.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    6.0278    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4162    6.9826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4162    2.8076    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0330    7.3546    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.3977    7.6447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0977    8.8571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4977    8.8571    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.1977    7.6447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5928    7.6447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5001    6.4365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0995    8.3914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0019    6.0278    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1952   10.0653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  6 11  1  6  0  0  0
  2 12  1  1  0  0  0
  3 13  2  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 10  1  0  0  0  0
 14 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 15  1  0  0  0  0
 15 21  1  1  0  0  0
 14 22  1  6  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 23 30  1  6  0  0  0
 20 31  1  6  0  0  0
 26 32  1  1  0  0  0
M  END
>  <Mol_ID> (213)
289

>  <Formula> (213)
C28H44O2

>  <MolWeight> (213)
412.64776

>  <Cat> (213)
S1467

>  <Name> (213)
Doxercalciferol (Hectorol)

>  <Synonyms> (213)
Hectorol

>  <Target> (213)
Vitamin

>  <Form> (213)
Free Base

>  <CAS> (213)
54573-75-0

>  <URL> (213)
http://www.selleckchem.com/products/Doxercalciferol(Hectorol).html

$$$$
Alfacalcidol.cdx
csChFnd80/03062013462D

 30 32  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.9903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    8.3903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    9.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    6.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    7.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    8.8229    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5707    5.6028    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5707    9.7778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1875   10.1498    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5521   10.4398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9145   11.7921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2668   12.1545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6291   13.5068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9814   13.8691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6392   14.4967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1975   11.1397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  1  0  0  0
  2  8  1  6  0  0  0
  5  9  2  0  0  0  0
  6 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  1  0  0  0  0
 20 14  1  0  0  0  0
 13 21  1  6  0  0  0
 14 22  1  1  0  0  0
 20 19  1  1  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 23 30  1  6  0  0  0
M  END
>  <Mol_ID> (214)
290

>  <Formula> (214)
C27H44O2

>  <MolWeight> (214)
400.63706

>  <Cat> (214)
S1468

>  <Name> (214)
Alfacalcidol

>  <Synonyms> (214)
Alpha D3, Etalpha

>  <Target> (214)
Vitamin

>  <Form> (214)
Free Base

>  <CAS> (214)
41294-56-8

>  <URL> (214)
http://www.selleckchem.com/products/Alfacalcidol.html

$$$$
TSU-68 (SU6668).cdx
csChFnd80/03062013462D

 23 25  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7563    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7563    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9744    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7563    3.9326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9688    4.6326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1812    3.9326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2216    4.8694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6522    6.1484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2599    6.0020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2699    6.9920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8646    6.8484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0771    6.1484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2895    6.8484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5019    6.1484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2895    8.2435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5739    4.5071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 12  2  0  0  0  0
 16 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 14 23  1  0  0  0  0
M  END
>  <Mol_ID> (215)
293

>  <Formula> (215)
C18H18N2O3

>  <MolWeight> (215)
310.34712

>  <Cat> (215)
S1470

>  <Name> (215)
Orantinib (TSU-68, SU6668)

>  <Synonyms> (215)
NSC 702827

>  <Target> (215)
VEGFR, PDGFR , FGFR 

>  <Form> (215)
Free Base

>  <CAS> (215)
252916-29-3

>  <URL> (215)
http://www.selleckchem.com/products/TSU-68(SU6668).html

$$$$
GSK429286A.cdx
csChFnd80/03062013462D

 31 34  0  0  0  0  0  0  0  0999 V2000
    1.2082    9.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.9951    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6331    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    9.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    9.7951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    9.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.7927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    7.6927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7024    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.7024    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.8976    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.0183    5.1625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8412    6.2951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0183    7.4278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  1  8  2  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
  9 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17  9  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 11 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 22  1  0  0  0  0
 23 28  1  0  0  0  0
 25 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 26  1  0  0  0  0
M  END
>  <Mol_ID> (216)
295

>  <Formula> (216)
C21H16F4N4O2

>  <MolWeight> (216)
432.3709528

>  <Cat> (216)
S1474

>  <Name> (216)
GSK429286A

>  <Synonyms> (216)
N/A

>  <Target> (216)
ROCK 

>  <Form> (216)
Free Base

>  <CAS> (216)
864082-47-3

>  <URL> (216)
http://www.selleckchem.com/products/GSK429286A.html

$$$$
AS-703026.cdx
csChFnd80/03062013462D

 23 24  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    4.8927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    4.8927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.0949    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3031    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    6.2879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  6  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 20 23  1  6  0  0  0
M  END
>  <Mol_ID> (217)
296

>  <Formula> (217)
C15H15FIN3O3

>  <MolWeight> (217)
431.2007732

>  <Cat> (217)
S1475

>  <Name> (217)
Pimasertib (AS-703026)

>  <Synonyms> (217)
MSC1936369B, SAR 245509

>  <Target> (217)
MEK 

>  <Form> (217)
Free Base

>  <CAS> (217)
1236699-92-5

>  <URL> (217)
http://www.selleckchem.com/products/AS703026.html

$$$$
SB525334.cdx
csChFnd80/03062013462D

 26 29  0  0  0  0  0  0  0  0999 V2000
    4.6789    4.4762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6789    3.0762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8914    2.3762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1038    3.0762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1038    4.4762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8914    5.1762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3162    2.3762    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5287    3.0762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5287    4.4762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3162    5.1762    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4707    5.1738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3244    6.5661    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9550    6.8572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2550    5.6448    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1917    4.6044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9017    3.2397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5702    2.8071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2791    1.4377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3195    0.5009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6510    0.9335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9421    2.3029    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6878    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3875    8.1317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2075    9.2604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.2776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6875    9.3442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 11  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
 20 22  1  0  0  0  0
 13 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
M  END
>  <Mol_ID> (218)
297

>  <Formula> (218)
C21H21N5

>  <MolWeight> (218)
343.42494

>  <Cat> (218)
S1476

>  <Name> (218)
SB 525334

>  <Synonyms> (218)
N/A

>  <Target> (218)
TGF-beta/Smad

>  <Form> (218)
Free Base

>  <CAS> (218)
356559-20-1

>  <URL> (218)
http://www.selleckchem.com/products/SB-525334.html

$$$$
LY-335979.cdx
csChFnd80/03062013462D

 42 45  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    6.2976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    6.9976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    8.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    9.0976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    8.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    6.9976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704   10.4927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4828   11.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6915   12.5771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7393   13.6034    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3432   13.4987    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5545   12.3420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9672   11.0042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5774   10.3198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8806   10.8313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0893   12.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9947   13.0886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1896   12.6535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2374   11.6272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6500   10.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0149    9.9779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0432   14.7112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7432   15.9236    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3432   15.9236    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2446    7.3409    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8447    7.3409    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.5447    5.9409    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  2  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  6  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 15  1  0  0  0  0
 11 21  1  1  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 25 24  1  6  0  0  0
 25 26  1  0  0  0  0
 26 27  1  6  0  0  0
 27 28  2  0  0  0  0
 28 22  1  0  0  0  0
 23 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 24  1  0  0  0  0
 27 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 28  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 22 18  1  1  0  0  0
 26 37  1  0  0  0  0
 25 37  1  0  0  0  0
M  END
>  <Mol_ID> (219)
299

>  <Formula> (219)
C32H34Cl3F2N3O2

>  <MolWeight> (219)
636.9870664

>  <Cat> (219)
S1481

>  <Name> (219)
LY335979 (Zosuquidar trihydrochloride)

>  <Synonyms> (219)
RS-33295-198

>  <Target> (219)
P-gp

>  <Form> (219)
Trihydrochlorid

>  <CAS> (219)
167465-36-3

>  <URL> (219)
http://www.selleckchem.com/products/LY335979.html

$$$$
MC-1568.cdx
csChFnd80/03062013462D

 23 24  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0221    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.2148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    3.5148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.2148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    3.5148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.6099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9081    2.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0822    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1702    2.2810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6685    3.5881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0822    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3826    1.5810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5951    2.2810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8075    1.5810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0199    2.2810    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.8075    0.1810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2324    1.5810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  8 12  2  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  1  0  0  0  0
M  END
>  <Mol_ID> (220)
302

>  <Formula> (220)
C17H15FN2O3

>  <MolWeight> (220)
314.3110032

>  <Cat> (220)
S1484

>  <Name> (220)
MC1568

>  <Synonyms> (220)
N/A

>  <Target> (220)
HDAC 

>  <Form> (220)
Free Base

>  <CAS> (220)
852475-26-4

>  <URL> (220)
http://www.selleckchem.com/products/MC1568.html

$$$$
HMN-214.cdx
csChFnd80/03062013462D

 30 32  0  0  0  0  0  0  0  0999 V2000
    6.0453    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0949    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5198    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5198    4.1976    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   13.3073    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0949    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.8927    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    6.2879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0395    5.8827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    5.5927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7322    4.8976    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
  6 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 16 20  1  0  0  0  0
 16 21  2  0  0  0  0
 16 22  2  0  0  0  0
 20 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 20  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 12 30  1  0  0  0  0
M  END
>  <Mol_ID> (221)
303

>  <Formula> (221)
C22H20N2O5S

>  <MolWeight> (221)
424.4696

>  <Cat> (221)
S1485

>  <Name> (221)
HMN-214

>  <Synonyms> (221)
N/A

>  <Target> (221)
PLK 

>  <Form> (221)
Free Base

>  <CAS> (221)
173529-46-9 

>  <URL> (221)
http://www.selleckchem.com/products/HMN-214.html

$$$$
AEE-788.cdx
csChFnd80/03062013462D

 33 37  0  0  0  0  0  0  0  0999 V2000
    1.2124    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9688    6.5674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9688    8.8326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1868    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8868    6.4876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2868    6.4876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9868    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2868    8.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8868    8.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3820    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0820    6.4876    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3820    5.2751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0820    4.0627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4820    4.0627    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.1820    5.2751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4820    6.4876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1795    2.8545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5795    2.8545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 17  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
  3 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 27  1  0  0  0  0
 26 33  1  1  0  0  0
M  END
>  <Mol_ID> (222)
304

>  <Formula> (222)
C27H32N6

>  <MolWeight> (222)
440.58318

>  <Cat> (222)
S1486

>  <Name> (222)
AEE788 (NVP-AEE788)

>  <Synonyms> (222)
N/A 

>  <Target> (222)
EGFR, Flt, VEGFR, HER2

>  <Form> (222)
Free Base

>  <CAS> (222)
497839-62-0

>  <URL> (222)
http://www.selleckchem.com/products/AEE788.html

$$$$
PHA-793887.cdx
csChFnd80/03062013462D

 26 28  0  0  0  0  0  0  0  0999 V2000
    2.9815    8.2241    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7690    7.5241    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0601    6.1547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4524    6.0083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0219    7.2873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4928    5.0715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7053    5.7715    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4142    7.1409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7765    8.4932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7665    7.5033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0576    5.4092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4199    4.0569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4300    3.0669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7923    1.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1446    1.3523    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1346    2.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7722    3.6945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0441    6.3957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5070    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1266    5.1179    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5577    3.7910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6242    2.7542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9224    3.5009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9865    1.4019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.4154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3341    1.0408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  1  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  5  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
 11 18  2  0  0  0  0
 15 19  1  0  0  0  0
  3 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
M  END
>  <Mol_ID> (223)
305

>  <Formula> (223)
C19H31N5O2

>  <MolWeight> (223)
361.48174

>  <Cat> (223)
S1487

>  <Name> (223)
PHA-793887

>  <Synonyms> (223)
N/A

>  <Target> (223)
CDK

>  <Form> (223)
Free Base

>  <CAS> (223)
718630-59-2

>  <URL> (223)
http://www.selleckchem.com/products/PHA-793887.html

$$$$

csChFnd80/03062013462D

 24 25  0  0  0  0  0  0  0  0999 V2000
    8.1936   -3.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1936   -4.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4060   -5.5999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6184   -4.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6184   -3.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4060   -2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8267   -5.5974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9853   -2.8023    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.9853   -5.5974    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.9753   -6.5874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7729   -6.2974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9730   -6.9898    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.3424   -7.2809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0424   -6.0684    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1056   -5.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4680   -3.6757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9099   -8.5554    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0898   -9.6841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6573  -10.9586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7023   -9.5382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2878   -4.3892    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8926   -4.3892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1950   -3.1810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7999   -3.1810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  2  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15  7  2  0  0  0  0
 15 16  1  0  0  0  0
 13 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
  9 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (224)
307

>  <Formula> (224)
C14H16ClN3O4S2

>  <MolWeight> (224)
389.87754

>  <Cat> (224)
S1489

>  <Name> (224)
PIK-93

>  <Synonyms> (224)
N/A

>  <Target> (224)
PI3K, VEGFR

>  <Form> (224)
Free Base

>  <CAS> (224)
593960-11-3

>  <URL> (224)
http://www.selleckchem.com/products/PIK-93.html

$$$$
AP24534.cdx
csChFnd80/03062013462D

 39 43  0  0  0  0  0  0  0  0999 V2000
    0.0000   11.2745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.8745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.1745    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.8745    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   11.2745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   11.9745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    9.4419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793   10.5745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564   11.7071    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1875    8.1150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6153    6.7928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0430    5.4657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1038    4.4275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5333    3.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9021    2.8008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8413    3.8390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4118    5.1715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7398    4.7208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2052    3.5457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6333    2.2179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1412    4.5803    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5052    4.2871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9347    2.9546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3034    2.6603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2426    3.6986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8131    5.0310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4444    5.3253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7314    1.3325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1610    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.3990    0.9030    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.0639    1.7620    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.6066    3.4053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5425    4.4399    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9113    4.1457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8505    5.1839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4209    6.5164    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.0522    6.8106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1130    5.7724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3569    7.5510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  2  0  0  0  0
  7 10  1  0  0  0  0
 10 11  3  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 13 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 22  1  0  0  0  0
 24 28  1  0  0  0  0
 25 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 33  1  0  0  0  0
 36 39  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
M  END
>  <Mol_ID> (225)
308

>  <Formula> (225)
C29H27F3N6O

>  <MolWeight> (225)
532.5594896

>  <Cat> (225)
S1490

>  <Name> (225)
Ponatinib (AP24534)

>  <Synonyms> (225)
N/A 

>  <Target> (225)
Bcr-Abl, VEGFR, FGFR, PDGFR, Flt

>  <Form> (225)
Free Base

>  <CAS> (225)
943319-70-8

>  <URL> (225)
http://www.selleckchem.com/products/AP24534.html

$$$$
Fludarabine.cdx
csChFnd80/03062013462D

 20 22  0  0  0  0  0  0  0  0999 V2000
    2.6550    3.6175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9550    2.4051    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8917    1.3647    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1707    1.9341    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0244    3.3264    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0611    4.2599    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4306    3.9689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1306    5.1813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1938    6.2217    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9148    5.6523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1306    2.7564    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5306    2.7564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2306    3.9689    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5306    5.1813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2281    6.3895    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2281    1.5482    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5675    2.2592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3789    1.2365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.9847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6017    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  6  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  8  1  0  0  0  0
 14 15  1  0  0  0  0
 12 16  1  0  0  0  0
  5  6  1  1  0  0  0
  2 17  1  1  0  0  0
  4 18  1  1  0  0  0
 17 19  1  0  0  0  0
  3 20  1  6  0  0  0
M  END
>  <Mol_ID> (226)
309

>  <Formula> (226)
C10H12FN5O4

>  <MolWeight> (226)
285.2317832

>  <Cat> (226)
S1491

>  <Name> (226)
Fludarabine (Fludara)

>  <Synonyms> (226)
F-ara-A, NSC 118218 

>  <Target> (226)
STAT, DNA/RNA Synthesis

>  <Form> (226)
Free Base

>  <CAS> (226)
21679-14-1

>  <URL> (226)
http://www.selleckchem.com/products/Fludarabine(Fludara).html

$$$$
CELESTONE (betamethasone).cdx
csChFnd80/03062013462D

 30 33  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6019    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8199    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9642    5.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9777    6.9714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3118    6.3460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6301    6.6103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0019    4.6326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  2  7  2  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11  5  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 11  1  0  0  0  0
 12 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 13  1  0  0  0  0
  5 19  1  1  0  0  0
 11 20  1  6  0  0  0
 10 21  1  1  0  0  0
 12 22  1  6  0  0  0
 17 23  1  1  0  0  0
 15 24  1  1  0  0  0
 13 25  1  1  0  0  0
 18 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 27 29  1  0  0  0  0
 18 30  1  6  0  0  0
M  END
>  <Mol_ID> (227)
310

>  <Formula> (227)
C22H29FO5

>  <MolWeight> (227)
392.4610632

>  <Cat> (227)
S1500

>  <Name> (227)
Betamethasone (Celestone)

>  <Synonyms> (227)
Celestone, Betadexamethasone, Flubenisolone, Sch-4831, NCS-39470 

>  <Target> (227)
Glucocorticoid Receptor

>  <Form> (227)
Free Base

>  <CAS> (227)
378-44-9

>  <URL> (227)
http://www.selleckchem.com/products/Betamethasone-(Celestone).html

$$$$
CELLCEPT (mycophenolate mofetil).cdx
csChFnd80/03062013462D

 31 33  0  0  0  0  0  0  0  0999 V2000
    2.1544    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    3.9278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    1.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3918    5.2546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9999    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2124    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4206    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2124    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6288    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8370    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0453    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8370    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2535    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4617    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6699    3.4951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.6699    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8824    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0948    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.0948    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8824    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  2  1  0  0  0  0
  4 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12  5  1  0  0  0  0
  7 13  2  0  0  0  0
  3 14  1  0  0  0  0
  6 15  1  0  0  0  0
 10 16  1  0  0  0  0
 11 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 26  1  0  0  0  0
M  END
>  <Mol_ID> (228)
311

>  <Formula> (228)
C23H31NO7

>  <MolWeight> (228)
433.49474

>  <Cat> (228)
S1501

>  <Name> (228)
Mycophenolate mofetil (CellCept)

>  <Synonyms> (228)
CellCept, RS 61443, TM-MMF

>  <Target> (228)
Dehydrogenase

>  <Form> (228)
Free Base

>  <CAS> (228)
128794-94-5

>  <URL> (228)
http://www.selleckchem.com/products/Mycophenolate-mofetil-(CellCept).html

$$$$
AZACTAM (aztreonam).cdx
csChFnd80/03062013462D

 28 29  0  0  0  0  0  0  0  0999 V2000
    6.5792    3.3765    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5792    1.9765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9792    1.9765    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9792    3.3765    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5927    4.3630    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9657    4.3630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5927    0.9900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9657    0.9900    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.9557    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9523    1.9765    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9792    0.0034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4951    5.5712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1927    6.7794    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5879    6.7794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2854    5.5712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6806    5.5733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2854    7.9877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0951    5.5712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3951    4.3588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0927    3.1505    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.3588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7328    6.9235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7428    5.9336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6854    7.9877    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1180    9.3191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9854   10.1420    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.8528    9.3191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4449    9.7503    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  1  1  0  0  0  0
  1  5  1  1  0  0  0
  4  6  1  6  0  0  0
  2  7  2  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15  5  1  0  0  0  0
 15 16  2  0  0  0  0
 14 17  1  0  0  0  0
 12 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 18 22  1  0  0  0  0
 18 23  1  0  0  0  0
 17 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 17  2  0  0  0  0
 25 28  1  0  0  0  0
M  END
>  <Mol_ID> (229)
313

>  <Formula> (229)
C13H17N5O8S2

>  <MolWeight> (229)
435.43278

>  <Cat> (229)
S1505

>  <Name> (229)
Aztreonam (Azactam, Cayston)

>  <Synonyms> (229)
Monobactam, SQ 26776, Squibb 26776 

>  <Target> (229)
Antifection

>  <Form> (229)
Free Base

>  <CAS> (229)
78110-38-0

>  <URL> (229)
http://www.selleckchem.com/products/Aztreonam(Azactam).html

$$$$
SB 939.cdx
csChFnd80/03062013462D

 26 27  0  0  0  0  0  0  0  0999 V2000
    6.0622    7.1649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.7600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    5.0576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    5.7600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    7.1649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    7.8674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8316    5.3259    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6574    6.4625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8316    7.5991    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.8649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.1649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.8649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.1649    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.2649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.8649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2642    3.9944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6336    3.7034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0663    2.3719    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4357    2.0808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1295    1.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5621    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3724    3.1212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0574    6.4625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7574    7.6749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1574    7.6749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8574    8.8874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  1 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  1  0  0  0  0
  7 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 19 22  1  0  0  0  0
  8 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
>  <Mol_ID> (230)
316

>  <Formula> (230)
C20H30N4O2

>  <MolWeight> (230)
358.4778

>  <Cat> (230)
S1515

>  <Name> (230)
SB939 (Pracinostat)

>  <Synonyms> (230)
N/A 

>  <Target> (230)
HDAC

>  <Form> (230)
Free Base

>  <CAS> (230)
929016-96-6

>  <URL> (230)
http://www.selleckchem.com/products/SB939.html

$$$$
P529.cdx
csChFnd80/03062013462D

 30 33  0  0  0  0  0  0  0  0999 V2000
    2.8000    3.6415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.4291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    1.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    1.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    2.4291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    3.6415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.4291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    2.4291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    3.6415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    3.6415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1024    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5073    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2097    3.6415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5073    4.8582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1024    4.8582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4024    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1024    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6146    3.6415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3171    4.8582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6146    6.0748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2097    6.0748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3171    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7219    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4244    3.6415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7219    4.8582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3146    7.2873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8244    3.6415    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   17.5244    2.4291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5244    4.8540    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
 14 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 15  1  0  0  0  0
 19 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 20  1  0  0  0  0
 21 27  2  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
M  END
>  <Mol_ID> (231)
317

>  <Formula> (231)
C24H22O6

>  <MolWeight> (231)
406.42788

>  <Cat> (231)
S2238

>  <Name> (231)
Palomid 529

>  <Synonyms> (231)
P529

>  <Target> (231)
mTOR

>  <Form> (231)
Free Base

>  <CAS> (231)
914913-88-5

>  <URL> (231)
http://www.selleckchem.com/products/Palomid-529-P529.html

$$$$
XL-765.cdx
csChFnd80/03062013462D

 43 47  0  0  0  0  0  0  0  0999 V2000
    2.8000    6.0538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    7.2662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    7.2662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.0538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    3.6289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    6.0538    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2951    4.8413    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9927    6.0496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3927    6.0496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0927    7.2620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3927    8.4744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9927    8.4744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2927    7.2620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4879    7.2620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1854    8.4702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2951    9.6826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9927   10.8909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8976    2.4207    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2976    2.4207    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.6976    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2976    3.8207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2976    1.0255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3976    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7976    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4976    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7976    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3976    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8927    2.4207    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5903    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8927    0.0042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9854    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6854    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0854    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7854    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0854    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6854    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7830    3.6331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1830    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1806    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  1  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 14 18  1  0  0  0  0
 18 19  1  0  0  0  0
 16 20  1  0  0  0  0
 20 21  1  0  0  0  0
  8 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 23 26  2  0  0  0  0
 24 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 24  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 35  1  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 38 43  1  0  0  0  0
M  END
>  <Mol_ID> (232)
318

>  <Formula> (232)
C31H29N5O6S

>  <MolWeight> (232)
599.65686

>  <Cat> (232)
S1523

>  <Name> (232)
XL765

>  <Synonyms> (232)
N/A 

>  <Target> (232)
PI3K, mTOR

>  <Form> (232)
Free Base

>  <CAS> (232)
1349796-36-6

>  <URL> (232)
http://www.selleckchem.com/products/XL765(SAR245409).html#

$$$$
AT7519.cdx
csChFnd80/03062013462D

 25 27  0  0  0  0  0  0  0  0999 V2000
    1.2082    7.7422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.6422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    7.7422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    8.4422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6447    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    5.6447    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.2471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    3.5495    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.1544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4963    1.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9289    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3289    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7615    1.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0884    1.7626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3784    3.1273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1252    0.8291    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4520    1.2602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4924    0.3234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8239    0.7560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1150    2.1254    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0746    3.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7431    2.6296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  4  8  1  0  0  0  0
  3  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 12  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 20  1  0  0  0  0
M  END
>  <Mol_ID> (233)
319

>  <Formula> (233)
C16H17Cl2N5O2

>  <MolWeight> (233)
382.24448

>  <Cat> (233)
S1524

>  <Name> (233)
AT7519

>  <Synonyms> (233)
N/A

>  <Target> (233)
CDK 

>  <Form> (233)
Free Base

>  <CAS> (233)
844442-38-2

>  <URL> (233)
http://www.selleckchem.com/products/AT7519.html

$$$$
MK-1775.cdx
csChFnd80/03062013462D

 37 41  0  0  0  0  0  0  0  0999 V2000
    5.7278    7.6319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7379    6.6420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1002    5.2897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4525    4.9274    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4425    5.9173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0801    7.2696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7901    5.5562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7766    6.5427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4277    6.9085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1524    4.2039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1137    4.3032    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7309    4.5222    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0954    3.2748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0853    2.2848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3327    2.9204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0120    0.8868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1862    0.1243    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4336    0.7598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5069    2.1579    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0976    5.7653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6976    5.7653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.9735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7174    3.0565    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6037    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8161    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0285    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2410    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2410    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0285    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8161    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4492    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6616    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8741    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8741    4.1976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6616    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4492    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0823    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  3 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 11  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 15  1  0  0  0  0
 12 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 13 23  2  0  0  0  0
 18 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 25  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 31  1  0  0  0  0
 34 37  1  0  0  0  0
M  END
>  <Mol_ID> (234)
320

>  <Formula> (234)
C27H32N8O2

>  <MolWeight> (234)
500.59538

>  <Cat> (234)
S1525

>  <Name> (234)
MK-1775

>  <Synonyms> (234)
N/A 

>  <Target> (234)
Wee1

>  <Form> (234)
Free Base

>  <CAS> (234)
955365-80-7

>  <URL> (234)
http://www.selleckchem.com/products/MK-1775.html

$$$$
AC220.cdx
csChFnd80/03062013462D

 40 45  0  0  0  0  0  0  0  0999 V2000
    8.3036    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3036    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5160    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7285    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7285    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5160    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0954    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8872    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6789    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8872    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4707    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3244    2.0923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9550    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2550    1.1710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1917    0.1306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3875    3.6579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2075    4.7866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.8038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6875    4.8704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9367    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2157    2.2281    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.1525    3.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4525    4.4810    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0830    4.1899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5219    3.5596    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.6682    4.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3892    5.5214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6581    5.9419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2958    7.2942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9435    7.6565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9536    6.6666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2823    8.2807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6299    7.9196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9923    6.5673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3446    6.2050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.7069    4.8527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0592    4.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0492    5.4803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.6868    6.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3345    7.1949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 11  2  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
  5 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 20  2  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 23  1  0  0  0  0
 26 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 27  2  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 35  1  0  0  0  0
M  END
>  <Mol_ID> (235)
321

>  <Formula> (235)
C29H32N6O4S

>  <MolWeight> (235)
560.66718

>  <Cat> (235)
S1526

>  <Name> (235)
Quizartinib (AC220)

>  <Synonyms> (235)
N/A 

>  <Target> (235)
Flt

>  <Form> (235)
Free Base

>  <CAS> (235)
950769-58-1

>  <URL> (235)
http://www.selleckchem.com/products/AC-220.html

$$$$
s4075.cdx
csChFnd80/03062013462D

 17 20  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    0.2674    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    1.4000    0.0000 Zn  0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    2.5326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4022    0.2674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7336    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7336    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4022    2.5326    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.9461    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1585    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1585    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9461    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  8  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
M  END
>  <Mol_ID> (236)
322

>  <Formula> (236)
C10H8N2O2S2Zn

>  <MolWeight> (236)
317.70272

>  <Cat> (236)
S4075

>  <Name> (236)
Zinc Pyrithione

>  <Synonyms> (236)
N/A

>  <Target> (236)
Proton Pump

>  <Form> (236)
Free Base

>  <CAS> (236)
13463-41-7

>  <URL> (236)
http://www.selleckchem.com/products/zinc-pyrithione.html

$$$$
A-966492.cdx
csChFnd80/03062013462D

 24 27  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    2.3601    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    4.6253    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9744    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6744    2.2803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0744    2.2803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7744    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0744    4.7051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6744    4.7051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9768    5.9134    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.1695    3.4927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9924    2.3601    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3239    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3239    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9924    4.6253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  5  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 18 19  1  0  0  0  0
 20 16  1  6  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 20  1  0  0  0  0
 11 13  1  0  0  0  0
M  END
>  <Mol_ID> (237)
323

>  <Formula> (237)
C18H17FN4O

>  <MolWeight> (237)
324.3521832

>  <Cat> (237)
S2197

>  <Name> (237)
A-966492

>  <Synonyms> (237)
N/A

>  <Target> (237)
PARP

>  <Form> (237)
Free Base

>  <CAS> (237)
934162-61-5

>  <URL> (237)
http://www.selleckchem.com/products/A-966492.html

$$$$
Hesperadin .cdx
csChFnd80/03062013462D

 37 41  0  0  0  0  0  0  0  0999 V2000
    3.6331    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3894    0.2698    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2123    1.4024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3894    2.5351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6075    1.4024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    3.3124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    0.8876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7518    3.8874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7653    4.8739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0994    4.2484    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1276    6.2262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1377    7.2161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7854    6.8538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4230    5.5015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4130    4.5115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4617    5.6007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8140    5.9631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1764    7.3154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1864    8.3053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8341    7.9430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4718    6.5907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5475    9.6529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5576   10.6429    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9199   11.9952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9300   12.9851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5777   12.6228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2153   11.2705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2053   10.2805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  8 10  2  0  0  0  0
  1 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  2  0  0  0  0
  9 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 18  1  0  0  0  0
 19 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 25  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 32  1  0  0  0  0
M  END
>  <Mol_ID> (238)
324

>  <Formula> (238)
C29H32N4O3S

>  <MolWeight> (238)
516.65438

>  <Cat> (238)
S1529

>  <Name> (238)
Hesperadin

>  <Synonyms> (238)
N/A

>  <Target> (238)
Aurora Kinase

>  <Form> (238)
Free Base

>  <CAS> (238)
422513-13-1

>  <URL> (238)
http://www.selleckchem.com/products/Hesperadin.html

$$$$
BIX02188.cdx
csChFnd80/03062013462D

 32 35  0  0  0  0  0  0  0  0999 V2000
    3.6247    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3810    1.6601    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2039    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3810    3.9253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5991    2.7927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8122    5.2522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1768    5.5423    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8786    6.2890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3112    7.6205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3745    8.6609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0051    8.3698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5724    7.0383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5092    5.9979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5291    5.9046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7415    5.2046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9540    5.9046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9540    7.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7415    8.0046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5291    7.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1622    5.2070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3746    5.9070    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.3746    7.3022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5829    5.2095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
  8 13  2  0  0  0  0
  9 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
 15 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 22  1  0  0  0  0
 24 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 11 32  1  0  0  0  0
M  END
>  <Mol_ID> (239)
325

>  <Formula> (239)
C26H26N4O2

>  <MolWeight> (239)
426.51024

>  <Cat> (239)
S1530

>  <Name> (239)
BIX 02188

>  <Synonyms> (239)
N/A

>  <Target> (239)
MEK 

>  <Form> (239)
Free Base

>  <CAS> (239)
1094614-84-2

>  <URL> (239)
http://www.selleckchem.com/products/BIX-02188.html

$$$$
Darifenacin hydrobromide.cdx
csChFnd80/03062013462D

 33 36  0  0  0  0  0  0  0  0999 V2000
   11.6251    3.4108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6903    2.0123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9339    1.3694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1125    2.1251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0474    3.5236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8037    4.1664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4627    1.7549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2320    2.9246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3573    4.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3814    4.0536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2029    3.2979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9592    3.9408    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7482    5.3248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3668    5.5518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7239    4.3082    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7081    3.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4894    4.3602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8924    5.6211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3719    2.9298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0404    3.3624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2911    1.0562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6226    0.6236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6630    1.5604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6537    2.4341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9537    1.2217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6590    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0852    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8028    1.2429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0834    2.4888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6860    6.7686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5019    5.7346    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8927    0.4709    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  1 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 12  1  0  0  0  0
 15 17  1  6  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 25  1  0  0  0  0
 18 31  2  0  0  0  0
 18 32  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 19 24  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 25 30  1  0  0  0  0
M  END
>  <Mol_ID> (240)
328

>  <Formula> (240)
C28H31BrN2O2

>  <MolWeight> (240)
507.46194

>  <Cat> (240)
S3144

>  <Name> (240)
Darifenacin HBr

>  <Synonyms> (240)
N/A 

>  <Target> (240)
AChR

>  <Form> (240)
HBr

>  <CAS> (240)
133099-07-7

>  <URL> (240)
http://www.selleckchem.com/products/darifenacin-hydrobromide.html

$$$$
2-Thiouracil.cdx
csChFnd80/03062013462D

  8  8  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  1  8  1  0  0  0  0
M  END
>  <Mol_ID> (241)
329

>  <Formula> (241)
C4H4N2OS

>  <MolWeight> (241)
128.15236

>  <Cat> (241)
S3100

>  <Name> (241)
2-Thiouracil

>  <Synonyms> (241)
N/A 

>  <Target> (241)
Others

>  <Form> (241)
Free Base

>  <CAS> (241)
141-90-2

>  <URL> (241)
http://www.selleckchem.com/products/2-thiouracil.html

$$$$
AZD7762.cdx
csChFnd80/03062013462D

 25 27  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7976    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1203    2.2281    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.0571    3.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3571    4.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9877    4.1899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9245    5.7555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2245    6.9679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9221    8.1762    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8294    6.9679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4446    3.1227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2646    4.2514    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0120    1.8482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6521    4.1056    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.1792    2.8086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5660    2.6166    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4257    3.7216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8985    5.0186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5118    5.2106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12  8  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 10 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 20  1  0  0  0  0
 20 18  1  1  0  0  0
M  END
>  <Mol_ID> (242)
330

>  <Formula> (242)
C17H19FN4O2S

>  <MolWeight> (242)
362.4217632

>  <Cat> (242)
S1532

>  <Name> (242)
AZD7762

>  <Synonyms> (242)
N/A

>  <Target> (242)
Chk

>  <Form> (242)
Free Base

>  <CAS> (242)
860352-01-8

>  <URL> (242)
http://www.selleckchem.com/products/AZD7762.html

$$$$
R406 free base.cdx
csChFnd80/03062013462D

 34 37  0  0  0  0  0  0  0  0999 V2000
    2.4207    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    2.7976    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3200    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5324    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5324    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3200    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7448    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9573    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9573    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7448    2.8024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1655    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3196    3.4547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1655    0.0049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  2  9  1  0  0  0  0
  9 10  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
  4 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 17 20  1  0  0  0  0
 16 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 22  1  0  0  0  0
 24 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 25  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
 29 34  2  0  0  0  0
M  END
>  <Mol_ID> (243)
331

>  <Formula> (243)
C22H23FN6O5

>  <MolWeight> (243)
470.4536232

>  <Cat> (243)
S1533

>  <Name> (243)
R406(free base)

>  <Synonyms> (243)
N/A

>  <Target> (243)
Syk 

>  <Form> (243)
Free Base

>  <CAS> (243)
841290-80-0

>  <URL> (243)
http://www.selleckchem.com/products/R406(free-base).html

$$$$
DMXAA.cdx
csChFnd80/03062013462D

 21 23  0  0  0  0  0  0  0  0999 V2000
    6.0580    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    3.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    3.4903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    3.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    7.6854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  2  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 14 15  1  0  0  0  0
 13 16  1  0  0  0  0
  7 17  2  0  0  0  0
  3 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
M  END
>  <Mol_ID> (244)
332

>  <Formula> (244)
C17H14O4

>  <MolWeight> (244)
282.29066

>  <Cat> (244)
S1537

>  <Name> (244)
DMXAA (Vadimezan)

>  <Synonyms> (244)
AS-1404, 5,6-MeXAA, NSC-640488, Vadimezan 

>  <Target> (244)
VDA

>  <Form> (244)
Free Base

>  <CAS> (244)
117570-53-3

>  <URL> (244)
http://www.selleckchem.com/products/DMXAA(ASA404).html

$$$$
Febuxostat.cdx
csChFnd80/03062013462D

 22 23  0  0  0  0  0  0  0  0999 V2000
    4.8413    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4275    4.8854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7534    3.6209    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.6902    4.6613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9902    5.8737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6208    5.5826    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5576    7.1482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0777    4.5154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8977    5.6441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6451    3.2409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  3  0  0  0  0
  2  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
  5 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 14  2  0  0  0  0
 17 19  1  0  0  0  0
 16 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
M  END
>  <Mol_ID> (245)
333

>  <Formula> (245)
C16H16N2O3S

>  <MolWeight> (245)
316.37484

>  <Cat> (245)
S1547

>  <Name> (245)
Febuxostat (Uloric)

>  <Synonyms> (245)
Adenuric

>  <Target> (245)
Others

>  <Form> (245)
Free Base

>  <CAS> (245)
144060-53-7

>  <URL> (245)
http://www.selleckchem.com/products/Febuxostat(Uloric).html

$$$$
Dapagliflozin (BMS-512148).cdx
csChFnd80/03062013462D

 28 30  0  0  0  0  0  0  0  0999 V2000
    4.8413    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5324    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7406    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    4.1976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2082    4.1976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2082    2.7976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    2.0976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.7024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.9927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 18  1  0  0  0  0
 18  1  1  1  0  0  0
 20 24  1  1  0  0  0
 22 25  1  1  0  0  0
 21 26  1  6  0  0  0
 23 27  1  6  0  0  0
 24 28  1  0  0  0  0
M  END
>  <Mol_ID> (246)
334

>  <Formula> (246)
C21H25ClO6

>  <MolWeight> (246)
408.8726

>  <Cat> (246)
S1548

>  <Name> (246)
Dapagliflozin

>  <Synonyms> (246)
BMS-512148

>  <Target> (246)
SGLT 

>  <Form> (246)
Free Base

>  <CAS> (246)
461432-26-8

>  <URL> (246)
http://www.selleckchem.com/products/Dapagliflozin.html

$$$$
Azelastine hydrochloride.cdx
csChFnd80/03062013462D

 28 30  0  0  0  0  0  0  0  0999 V2000
    0.0000    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.8927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.2927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.3878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    6.9903    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6373    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    0.0024    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.2226    6.2133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5562    6.6394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0545    7.9477    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3424    9.1530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9560    9.3477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9393    8.3852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4446    8.0659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9056    0.9406    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
 10 11  2  0  0  0  0
  9 12  1  0  0  0  0
  7 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 17 20  1  0  0  0  0
 12 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 12  1  0  0  0  0
 23 27  1  0  0  0  0
M  END
>  <Mol_ID> (247)
337

>  <Formula> (247)
C22H25Cl2N3O

>  <MolWeight> (247)
418.3594

>  <Cat> (247)
S2552

>  <Name> (247)
Azelastine hydrochloride (Astelin)

>  <Synonyms> (247)
Allergodil, Rhinolast, Astelin, Optilas, Optivar 

>  <Target> (247)
Histamine Receptor

>  <Form> (247)
Hydrochloride

>  <CAS> (247)
79307-93-0

>  <URL> (247)
http://www.selleckchem.com/products/Azelastine-hydrochloride-Astelin.html

$$$$
AZD 8055.cdx
csChFnd80/03062013462D

 34 38  0  0  0  0  0  0  0  0999 V2000
    2.4207    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.0976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    2.0976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    4.1976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    6.2927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    6.9927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9035    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    9.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    0.7000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3242    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5366    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5366    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  2  9  1  0  0  0  0
  9 10  1  0  0  0  0
  5 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
 13 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 14  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 21  1  0  0  0  0
 18 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 27  1  0  0  0  0
 28 33  1  6  0  0  0
 22 34  1  6  0  0  0
M  END
>  <Mol_ID> (248)
339

>  <Formula> (248)
C25H31N5O4

>  <MolWeight> (248)
465.54474

>  <Cat> (248)
S1555

>  <Name> (248)
AZD8055

>  <Synonyms> (248)
N/A 

>  <Target> (248)
mTOR

>  <Form> (248)
Free Base

>  <CAS> (248)
1009298-09-2

>  <URL> (248)
http://www.selleckchem.com/products/AZD8055.html

$$$$
EX527.cdx
csChFnd80/03062013462D

 17 19  0  0  0  0  0  0  0  0999 V2000
    4.2978    3.9405    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1652    3.1176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5978    1.7861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9978    1.7861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4304    3.1176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7958    3.4087    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.8590    2.3683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2916    1.0368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6610    0.7457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9346    0.7457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3040    1.0368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7366    2.3683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7998    3.4087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2375    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.3647    4.7355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2982    5.7723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.0256    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  1  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  3  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  5  1  0  0  0  0
 11 14  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
  6 15  1  0  0  0  0
M  END
>  <Mol_ID> (249)
340

>  <Formula> (249)
C13H13ClN2O

>  <MolWeight> (249)
248.70812

>  <Cat> (249)
S1541

>  <Name> (249)
EX 527

>  <Synonyms> (249)
SEN0014196

>  <Target> (249)
Sirtuin

>  <Form> (249)
Free Base

>  <CAS> (249)
49843-98-3

>  <URL> (249)
http://www.selleckchem.com/products/EX-527.html

$$$$
PHT-427.cdx
csChFnd80/03062013462D

 27 28  0  0  0  0  0  0  0  0999 V2000
    7.4556    4.1184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7532    5.3350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3483    5.3350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6459    4.1184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3483    2.9017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7532    2.9017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6483    1.6893    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.9459    0.4726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4359    2.3893    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8608    0.9893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2235    1.6893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9400    2.2607    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2167    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7024    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0766    0.2921    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.4532    6.5475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8581    6.5475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5581    7.7599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9581    7.7599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6581    8.9723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0581    8.9723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7581   10.1848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1581   10.1848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8581   11.3972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2581   11.3972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9581   12.6096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3581   12.6096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 11  1  0  0  0  0
  2 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
>  <Mol_ID> (250)
341

>  <Formula> (250)
C20H31N3O2S2

>  <MolWeight> (250)
409.60904

>  <Cat> (250)
S1556

>  <Name> (250)
PHT-427

>  <Synonyms> (250)
N/A 

>  <Target> (250)
Akt, PDK-1

>  <Form> (250)
Free Base

>  <CAS> (250)
1191951-57-1

>  <URL> (250)
http://www.selleckchem.com/products/PHT-427.html

$$$$
KRN633.cdx
csChFnd80/03062013462D

 29 31  0  0  0  0  0  0  0  0999 V2000
    2.4207    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    8.3903    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    6.9927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242    6.9903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5366    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7490    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9615    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
 11 12  1  0  0  0  0
  2 13  1  0  0  0  0
 13 14  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
 20 22  1  0  0  0  0
 19 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
>  <Mol_ID> (251)
343

>  <Formula> (251)
C20H21ClN4O4

>  <MolWeight> (251)
416.85814

>  <Cat> (251)
S1557

>  <Name> (251)
KRN 633

>  <Synonyms> (251)
N/A 

>  <Target> (251)
VEGFR, PDGFR

>  <Form> (251)
Free Base

>  <CAS> (251)
286370-15-8

>  <URL> (251)
http://www.selleckchem.com/products/KRN-633.html

$$$$
AT7867.cdx
csChFnd80/03062013462D

 24 27  0  0  0  0  0  0  0  0999 V2000
    1.2082    9.8471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    8.4471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    7.7471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    8.4471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    9.8471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207   10.5471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    7.7495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.3495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    7.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    7.7495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    9.1495    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    9.8495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    9.1495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    5.6495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.2495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.5495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.2495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    5.6495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7087    1.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1413    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5413    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9739    1.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.5447    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  7  1  0  0  0  0
  8 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18  8  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 19  1  0  0  0  0
  1 24  1  0  0  0  0
M  END
>  <Mol_ID> (252)
344

>  <Formula> (252)
C20H20ClN3

>  <MolWeight> (252)
337.8459

>  <Cat> (252)
S1558

>  <Name> (252)
AT7867

>  <Synonyms> (252)
N/A

>  <Target> (252)
Akt, S6 kinase

>  <Form> (252)
Free Base

>  <CAS> (252)
857531-00-1

>  <URL> (252)
http://www.selleckchem.com/products/AT7867.html

$$$$
BMS777607.cdx
csChFnd80/03062013462D

 36 39  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7976    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.9927    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    6.9927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    6.9927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    9.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    9.0903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744   10.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620   11.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3158    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3158    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5282    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7406    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7406    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5282    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9489    4.1976    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  1  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
 15 16  1  0  0  0  0
 13 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 19  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 19 18  1  0  0  0  0
 21 29  2  0  0  0  0
 22 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 30  1  0  0  0  0
 33 36  1  0  0  0  0
M  END
>  <Mol_ID> (253)
345

>  <Formula> (253)
C25H19ClF2N4O4

>  <MolWeight> (253)
512.8925664

>  <Cat> (253)
S1561

>  <Name> (253)
BMS 777607

>  <Synonyms> (253)
N/A 

>  <Target> (253)
c-Met

>  <Form> (253)
Free Base

>  <CAS> (253)
1025720-94-8

>  <URL> (253)
http://www.selleckchem.com/products/BMS-777607.html

$$$$
ALVESCO (ciclesonide).cdx
csChFnd80/03062013462D

 20 22  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.0595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.7595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.8595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    1.3269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    2.4595    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    3.5921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.2546    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1875    4.9190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1875    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9744    2.4595    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.6744    1.2470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0744    1.2470    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7744    2.4595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0744    3.6719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6744    3.6719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9768    0.0388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1695    2.4595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  6 10  1  0  0  0  0
  9 11  2  0  0  0  0
  7 12  2  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 13  1  0  0  0  0
 14 19  2  0  0  0  0
 16 20  2  0  0  0  0
M  END
>  <Mol_ID> (254)
347

>  <Formula> (254)
C13H11N3O4

>  <MolWeight> (254)
273.24414

>  <Cat> (254)
S1567

>  <Name> (254)
Pomalidomide

>  <Synonyms> (254)
CC-4047

>  <Target> (254)
TNF-alpha, COX

>  <Form> (254)
Free Base

>  <CAS> (254)
19171-19-8

>  <URL> (254)
http://www.selleckchem.com/products/Pomalidomide(CC-4047).html

$$$$
PD318088.cdx
csChFnd80/03062013462D

 27 28  0  0  0  0  0  0  0  0999 V2000
    4.8455    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.4913    1.4024    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.4024    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4913    4.2073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7037    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7037    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1370    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1370    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    4.2097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    5.6097    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.3494    1.4024    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3097    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6097    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.0000    6.3097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.7146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  2  9  1  0  0  0  0
  6 10  1  0  0  0  0
  5 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 17 18  1  0  0  0  0
 15 19  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
M  END
>  <Mol_ID> (255)
348

>  <Formula> (255)
C16H13BrF3IN2O4

>  <MolWeight> (255)
561.0890996

>  <Cat> (255)
S1568

>  <Name> (255)
PD318088

>  <Synonyms> (255)
N/A

>  <Target> (255)
MEK 

>  <Form> (255)
Free Base

>  <CAS> (255)
391210-00-7 

>  <URL> (255)
http://www.selleckchem.com/products/PD318088.html

$$$$
AVAGE (tazarotene).cdx
csChFnd80/03062013462D

 25 27  0  0  0  0  0  0  0  0999 V2000
    0.0000    6.9808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.5808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.9808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.6808    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.8808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.5808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.9808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.6808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    3.6684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.8832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2635    4.1881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4691    3.4930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    2.0930    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6833    1.3940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    2.0930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    3.4930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6833    4.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    3.6684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1032    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1029    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3116    2.0925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5197    1.3946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7280    2.0920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  3 11  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  3  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
  3 20  1  0  0  0  0
 17 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <Mol_ID> (256)
349

>  <Formula> (256)
C21H21NO2S

>  <MolWeight> (256)
351.46194

>  <Cat> (256)
S1569

>  <Name> (256)
Tazarotene (Avage)

>  <Synonyms> (256)
Tazorac, Avage, Zora

>  <Target> (256)
Retinoid Receptor

>  <Form> (256)
Free Base

>  <CAS> (256)
118292-40-3

>  <URL> (256)
http://www.selleckchem.com/products/Tazarotene(Avage).html

$$$$
KU-60019.cdx
csChFnd80/03062013462D

 39 44  0  0  0  0  0  0  0  0999 V2000
    8.4660    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    2.8000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    4.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7364    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9488    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9488    4.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7364    4.9024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7364    0.7073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1571    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.3695    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5819    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5819    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3695    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1571    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2082    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  6  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 15  1  0  0  0  0
 17 21  2  0  0  0  0
  2 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 23 26  2  0  0  0  0
 19 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 27  1  0  0  0  0
 25 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 25  1  0  0  0  0
 36 38  1  1  0  0  0
 34 39  1  1  0  0  0
M  END
>  <Mol_ID> (257)
350

>  <Formula> (257)
C30H33N3O5S

>  <MolWeight> (257)
547.66512

>  <Cat> (257)
S1570

>  <Name> (257)
KU-60019

>  <Synonyms> (257)
N/A

>  <Target> (257)
ATM 

>  <Form> (257)
Free Base

>  <CAS> (257)
925701-49-1

>  <URL> (257)
http://www.selleckchem.com/products/KU-60019.html

$$$$
BS-181.cdx
csChFnd80/03062013462D

 29 30  0  0  0  0  0  0  0  0999 V2000
   10.8783    5.9646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6658    5.2646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6658    3.8646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8783    3.1646    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0907    3.8646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0907    5.2646    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4222    3.4320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2451    4.5646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4222    5.6972    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.8533    2.1051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9198    1.0683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2180    1.8150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4576    3.1670    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2494    3.8646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    3.1670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8329    3.8646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    3.1670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    3.8646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.1670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.8646    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8783    7.3597    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0865    8.0573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0865    9.4524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2989   10.1524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2989   11.5525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0865   12.2525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8741   11.5525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8741   10.1524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9672    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  5  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  6  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
  3 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
  1 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
M  END
>  <Mol_ID> (258)
351

>  <Formula> (258)
C22H33ClN6

>  <MolWeight> (258)
416.99062

>  <Cat> (258)
S1572

>  <Name> (258)
BS-181 HCl

>  <Synonyms> (258)
N/A

>  <Target> (258)
CDK 

>  <Form> (258)
Hydrochloride

>  <CAS> (258)
1397219-81-6

>  <URL> (258)
http://www.selleckchem.com/products/BS-181.html

$$$$
Fasudil HCl.cdx
csChFnd80/03062013462D

 21 22  0  0  0  0  0  0  0  0999 V2000
    1.2124    6.0083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.6083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.9083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.6083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.0083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.7083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.9083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.5083    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.8083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.5083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    3.9108    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.2108    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5431    5.1190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1480    2.7025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0577    1.8108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1522    0.9377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5171    1.2490    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1248    2.5103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5171    3.7717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1522    4.0835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1388    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  3  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  2  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 12  1  0  0  0  0
M  END
>  <Mol_ID> (259)
352

>  <Formula> (259)
C14H18ClN3O2S

>  <MolWeight> (259)
327.82962

>  <Cat> (259)
S1573

>  <Name> (259)
Fasudil HCl (HA-1077)

>  <Synonyms> (259)
AT-877 

>  <Target> (259)
ROCK

>  <Form> (259)
Hydrochloride

>  <CAS> (259)
105628-07-7

>  <URL> (259)
http://www.selleckchem.com/products/Fasudil-HCl(HA-1077).html

$$$$
BIRB 796 (Doramapimod).cdx
csChFnd80/03062013462D

 39 43  0  0  0  0  0  0  0  0999 V2000
    8.3036    7.4376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3036    6.0376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5160    5.3376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7285    6.0376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7285    7.4376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5160    8.1376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5160    3.9376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7285    3.2376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9409    3.9376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9409    5.3376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9367    8.1351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1449    7.4376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3532    8.1351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5614    7.4376    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0954    5.3400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8872    6.0376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6789    5.3400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4707    6.0376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8872    7.4327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3244    7.4299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9550    7.7210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2550    6.5085    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1917    5.4681    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3875    8.9955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2075   10.1242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.1413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0252   10.3478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9017    4.1035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5702    3.6708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2791    2.3014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3195    1.3647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6510    1.7973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9421    3.1667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5614    6.0376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7738    5.3376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9863    6.0376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9863    7.4376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7738    8.1376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0295    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  4  1  0  0  0  0
  5 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  2 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 16 19  2  0  0  0  0
 18 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 18  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 23 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 28  1  0  0  0  0
 14 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 14  1  0  0  0  0
 31 39  1  0  0  0  0
M  END
>  <Mol_ID> (260)
353

>  <Formula> (260)
C31H37N5O3

>  <MolWeight> (260)
527.65718

>  <Cat> (260)
S1574

>  <Name> (260)
BIRB 796 (Doramapimod)

>  <Synonyms> (260)
N/A

>  <Target> (260)
p38 MAPK

>  <Form> (260)
Free Base

>  <CAS> (260)
285983-48-4

>  <URL> (260)
http://www.selleckchem.com/products/BIRB-796-(Doramapimod).html

$$$$
Tie 2k inase inhibitor.cdx
csChFnd80/03062013462D

 32 36  0  0  0  0  0  0  0  0999 V2000
    4.8455    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8101    2.3649    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6330    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8101    4.6302    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0282    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3499    5.0176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3499    6.4176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1375    7.1176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9251    6.4176    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9251    5.0176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1375    4.3176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7282    2.2851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1282    2.2851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8282    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1282    4.7100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7282    4.7100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2233    3.4976    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
   16.9209    2.2893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9209    4.7058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  2  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
  5 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 14  1  0  0  0  0
 16 18  1  0  0  0  0
 14 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 19  1  0  0  0  0
 18 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 18  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
M  END
>  <Mol_ID> (261)
354

>  <Formula> (261)
C26H21N3O2S

>  <MolWeight> (261)
439.52884

>  <Cat> (261)
S1577

>  <Name> (261)
Tie2 kinase inhibitor

>  <Synonyms> (261)
N/A

>  <Target> (261)
Tie-2

>  <Form> (261)
Free Base

>  <CAS> (261)
948557-43-5

>  <URL> (261)
http://www.selleckchem.com/products/Tie2-kinase-inhibitor.html

$$$$
Candesartan.cdx
csChFnd80/03062013462D

 33 37  0  0  0  0  0  0  0  0999 V2000
    6.4384    4.6829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4384    3.2829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6509    2.5829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8633    3.2829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8633    4.6829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6509    5.3829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0715    2.5853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0715    1.1853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2840    0.4853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4964    1.1853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4964    2.5853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2840    3.2853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2302    5.3805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0178    4.6805    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2840    4.6805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4166    5.5034    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9840    6.8348    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5840    6.8348    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1514    5.5034    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7388    5.2499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8020    4.2095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5020    2.9971    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8714    3.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3062    6.5814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    6.8725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.8320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4326    4.5006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2397    7.6182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6044    7.3281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8086    8.9450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9082    2.3546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6182    0.9899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6081    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
  1 13  1  0  0  0  0
 13 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 15  2  0  0  0  0
 14 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 14  1  0  0  0  0
 20 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 21  1  0  0  0  0
 24 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 23 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
M  END
>  <Mol_ID> (262)
355

>  <Formula> (262)
C24H20N6O3

>  <MolWeight> (262)
440.454

>  <Cat> (262)
S1578

>  <Name> (262)
Candesartan (Atacand)

>  <Synonyms> (262)
Atacand, Blopress, Amias, Ratacand

>  <Target> (262)
RAAS

>  <Form> (262)
Free Base

>  <CAS> (262)
139481-59-7

>  <URL> (262)
http://www.selleckchem.com/products/Candesartan(Atacand).html

$$$$

csChFnd80/03062013462D

 38 41  0  0  0  0  0  0  0  0999 V2000
    5.2249  -11.8902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2249  -13.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4373  -13.9902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6498  -13.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6498  -11.8902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4373  -11.1902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8622  -13.9902    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0745  -13.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0745  -11.8902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8622  -11.1902    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4373   -9.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6498   -9.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6498   -7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4373   -6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2249   -7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2249   -9.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2829  -11.1926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8580   -6.9975    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.0167   -6.9975    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.4373   -5.5999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2249   -4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2249   -3.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0125   -2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7999   -3.4999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7999   -4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0125   -5.5999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5618  -11.7621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4986  -10.7217    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7985   -9.5092    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4292   -9.8003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8861  -10.8675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4153  -12.1636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8024  -12.3534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6603  -11.2470    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.1311   -9.9509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7440   -9.7611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8926   -8.3950    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.4926   -8.3950    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
  9 17  1  0  0  0  0
 13 18  1  0  0  0  0
 15 19  1  0  0  0  0
 14 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 21  1  0  0  0  0
 17 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 17  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 31  1  0  0  0  0
M  END
>  <Mol_ID> (263)
360

>  <Formula> (263)
C27H30Cl2F2N6O

>  <MolWeight> (263)
563.4695064

>  <Cat> (263)
S2686

>  <Name> (263)
NVP-BSK805 2HCl

>  <Synonyms> (263)
N/A

>  <Target> (263)
JAK

>  <Form> (263)
HCl

>  <CAS> (263)
1092499-93-8 (free base)

>  <URL> (263)
http://www.selleckchem.com/products/nvp-bsk805.html

$$$$
Furosemide.cdx
csChFnd80/03062013462D

 21 22  0  0  0  0  0  0  0  0999 V2000
    2.4165    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    6.9903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    7.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    9.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.7976    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.9879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0240    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2337    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9739    9.9132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5413   11.2447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1413   11.2447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7087    9.9132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  4 10  1  0  0  0  0
  3 11  1  0  0  0  0
  1 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 11 15  1  0  0  0  0
 11 16  2  0  0  0  0
 11 17  2  0  0  0  0
  9 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21  9  1  0  0  0  0
M  END
>  <Mol_ID> (264)
361

>  <Formula> (264)
C12H11ClN2O5S

>  <MolWeight> (264)
330.74414

>  <Cat> (264)
S1603

>  <Name> (264)
Furosemide (Lasix)

>  <Synonyms> (264)
Lasix, Frusemide

>  <Target> (264)
Sodium Channel

>  <Form> (264)
Free Base

>  <CAS> (264)
54-31-9

>  <URL> (264)
http://www.selleckchem.com/products/Furosemide(Lasix).html

$$$$
CEFDINIR (cefdinir).cdx
csChFnd80/03062013462D

 28 30  0  0  0  0  0  0  0  0999 V2000
    9.8404    4.1927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.8404    2.7927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0528    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2652    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2652    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0528    4.8927    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.4404    4.1927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4404    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0528    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4735    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6817    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2610    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8446    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4538    1.8062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8404    5.5927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4404    5.5927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2279    4.8927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0197    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8115    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0197    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6032    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8115    6.2878    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0239    6.9879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3243    4.7646    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3875    3.7242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0875    2.5117    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4569    2.8028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.8700    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  2  1  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  2  0  0  0  0
  9 12  1  0  0  0  0
  9 13  2  0  0  0  0
  8 14  2  0  0  0  0
  1 15  1  6  0  0  0
  7 16  1  6  0  0  0
  7 17  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  1  0  0  0  0
 19 22  2  0  0  0  0
 22 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 21  2  0  0  0  0
 25 28  1  0  0  0  0
M  END
>  <Mol_ID> (265)
362

>  <Formula> (265)
C14H13N5O5S2

>  <MolWeight> (265)
395.41352

>  <Cat> (265)
S1605

>  <Name> (265)
Cefdinir (Omnicef)

>  <Synonyms> (265)
FK-482, BMY-28488, PD 134393, CI-983 

>  <Target> (265)
Antifection

>  <Form> (265)
Free Base

>  <CAS> (265)
91832-40-5

>  <URL> (265)
http://www.selleckchem.com/products/Cefdinir(Omnicef).html

$$$$
LOTRIMIN (clotrimazole).cdx
csChFnd80/03062013462D

 25 28  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6230    3.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9753    3.4252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9653    4.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6029    5.7674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2507    6.1298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2607    5.1398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6431    3.7875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8622    5.1703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6147    5.8059    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6248    4.8159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2604    3.5685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0024    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  8  1  0  0  0  0
  7 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
  7 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 20  1  0  0  0  0
  9 25  1  0  0  0  0
M  END
>  <Mol_ID> (266)
363

>  <Formula> (266)
C22H17ClN2

>  <MolWeight> (266)
344.83678

>  <Cat> (266)
S1606

>  <Name> (266)
Clotrimazole (Canesten)

>  <Synonyms> (266)
Lotrimin, Mycelex, Canesten

>  <Target> (266)
Antifection

>  <Form> (266)
Free Base

>  <CAS> (266)
23593-75-1

>  <URL> (266)
http://www.selleckchem.com/products/Clotrimazole(Canesten).html

$$$$
MIFEPREX (mifepristone).cdx
csChFnd80/03062013462D

 34 38  0  0  0  0  0  0  0  0999 V2000
    2.4122    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4122    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0496    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4744    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2620    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.8059    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6288    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8059    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2040    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6203    5.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8059    6.0326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1582    4.9950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5096    5.3547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8610    5.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    6.9976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    6.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.9951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    3.4951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6203    1.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
 14 19  1  1  0  0  0
 12 20  1  1  0  0  0
 17 21  1  1  0  0  0
 17 22  1  0  0  0  0
 22 23  3  0  0  0  0
 23 24  1  0  0  0  0
 19 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 19  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
  9 33  1  1  0  0  0
 11 34  1  6  0  0  0
M  END
>  <Mol_ID> (267)
368

>  <Formula> (267)
C29H35NO2

>  <MolWeight> (267)
429.5937

>  <Cat> (267)
S2606

>  <Name> (267)
Mifepristone (Mifeprex)

>  <Synonyms> (267)
RU-486, Mifegyne 

>  <Target> (267)
Estrogen/progestogen Receptor

>  <Form> (267)
Free Base

>  <CAS> (267)
84371-65-3

>  <URL> (267)
http://www.selleckchem.com/products/Mifepristone(Mifeprex).html

$$$$
RILUZOLE (riluzole).cdx
csChFnd80/03062013462D

 15 16  0  0  0  0  0  0  0  0999 V2000
    3.5495    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5495    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7620    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9744    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9744    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7620    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2180    2.5326    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3951    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2180    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1826    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3908    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0908    3.3124    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.6033    1.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.6908    0.8876    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  2  1  0  0  0  0
  8 10  1  0  0  0  0
  5 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
M  END
>  <Mol_ID> (268)
369

>  <Formula> (268)
C8H5F3N2OS

>  <MolWeight> (268)
234.1983096

>  <Cat> (268)
S1614

>  <Name> (268)
Riluzole (Rilutek)

>  <Synonyms> (268)
PK-26124, RP-54274, Rilutek

>  <Target> (268)
Sodium Channel

>  <Form> (268)
Free Base

>  <CAS> (268)
1744-22-5

>  <URL> (268)
http://www.selleckchem.com/products/Riluzole(Rilutek).html

$$$$
Artemether.cdx
csChFnd80/03062013462D

 24 27  0  0  0  0  0  0  0  0999 V2000
    4.4620    6.4729    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4620    5.0729    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6745    4.3729    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8869    5.0729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8869    6.4729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6745    7.1729    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3675    7.3458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0026    7.0342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3951    5.7729    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0026    4.5115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3675    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6745    8.5729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3675    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5799    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7923    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0268    4.0105    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6076    6.4729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7620    6.2853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3775    3.2101    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1446    2.4377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5799    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3675    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4620    7.8729    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11  2  1  0  0  0  0
  6 12  1  6  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15  3  1  0  0  0  0
  3 16  1  6  0  0  0
  9 17  1  0  0  0  0
  2 18  1  6  0  0  0
 17 18  1  0  0  0  0
  9 19  1  1  0  0  0
 11 20  1  1  0  0  0
 15 21  1  1  0  0  0
 14 22  1  1  0  0  0
 22 23  1  0  0  0  0
  1 24  1  6  0  0  0
M  END
>  <Mol_ID> (269)
370

>  <Formula> (269)
C16H26O5

>  <MolWeight> (269)
298.37464

>  <Cat> (269)
S2264

>  <Name> (269)
Artemether

>  <Synonyms> (269)
SM-224, CGP 56696

>  <Target> (269)
Antifection

>  <Form> (269)
Free Base

>  <CAS> (269)
71963-77-4

>  <URL> (269)
http://www.selleckchem.com/products/Artemether(SM-224).html

$$$$
FERNISONE (prednisone).cdx
csChFnd80/03062013462D

 29 32  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4162    1.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9081    5.5523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8143    5.3326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2395    5.9849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0225    4.6351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8143    6.7278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2308    5.3326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
  5 19  1  1  0  0  0
  9 20  1  1  0  0  0
 14 21  2  0  0  0  0
 10 22  1  6  0  0  0
 11 23  1  6  0  0  0
 12 24  1  1  0  0  0
 17 25  1  1  0  0  0
 17 26  1  6  0  0  0
 25 27  1  0  0  0  0
 25 28  2  0  0  0  0
 27 29  1  0  0  0  0
M  END
>  <Mol_ID> (270)
373

>  <Formula> (270)
C21H26O5

>  <MolWeight> (270)
358.42814

>  <Cat> (270)
S1622

>  <Name> (270)
Prednisone (Adasone)

>  <Synonyms> (270)
Deltasone, Liquid Pred, Orasone, Adasone

>  <Target> (270)
Glucocorticoid Receptor

>  <Form> (270)
Free Base

>  <CAS> (270)
19420

>  <URL> (270)
http://www.selleckchem.com/products/Prednisone.html

$$$$
ALESSE (ethinyl estradiol).cdx
csChFnd80/03062013462D

 25 28  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    6.0326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4162    1.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9542    4.9950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3065    5.3573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  1  0  0  0  0
  9 19  1  1  0  0  0
 12 20  1  1  0  0  0
 17 21  1  1  0  0  0
 10 22  1  6  0  0  0
 11 23  1  6  0  0  0
 17 24  1  6  0  0  0
 24 25  3  0  0  0  0
M  END
>  <Mol_ID> (271)
375

>  <Formula> (271)
C20H24O2

>  <MolWeight> (271)
296.40336

>  <Cat> (271)
S1625

>  <Name> (271)
Ethinyl Estradiol

>  <Synonyms> (271)
Ethynylestradiol

>  <Target> (271)
Estrogen/progestogen Receptor

>  <Form> (271)
Free Base

>  <CAS> (271)
57-63-6

>  <URL> (271)
http://www.selleckchem.com/products/Ethinyl-Estradiol.html

$$$$
Naproxen sodium.cdx
csChFnd80/03062013462D

 18 18  0  0  0  0  0  0  0  0999 V2000
    2.4165    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.7976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6826    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    2.7976    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   12.1033    2.0976    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    9.6826    0.7049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 17  2  0  0  0  0
 13 18  1  6  0  0  0
M  END
>  <Mol_ID> (272)
376

>  <Formula> (272)
C14H13NaO3

>  <MolWeight> (272)
252.24099

>  <Cat> (272)
S1626

>  <Name> (272)
Naproxen Sodium

>  <Synonyms> (272)
Anaprox, Naprelan 

>  <Target> (272)
COX

>  <Form> (272)
Sodium Salt

>  <CAS> (272)
26159-34-2

>  <URL> (272)
http://www.selleckchem.com/products/Naproxen-Sodium(Aleve).html

$$$$
ALLERNAZE (triamcinolone acetonide).cdx
csChFnd80/03062013462D

 33 37  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6019    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    6.0326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7563    3.9326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7563    5.3326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    5.7652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4563    6.5451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1563    5.3326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3019    7.2451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3019    8.6451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6119    7.0226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
  5 19  1  1  0  0  0
  9 20  1  1  0  0  0
 14 21  1  1  0  0  0
 12 22  1  1  0  0  0
 17 23  1  1  0  0  0
 10 24  1  6  0  0  0
 11 25  1  6  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 16 26  1  6  0  0  0
 17 28  1  6  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 23 31  1  0  0  0  0
 31 32  1  0  0  0  0
 23 33  2  0  0  0  0
M  END
>  <Mol_ID> (273)
378

>  <Formula> (273)
C24H31FO6

>  <MolWeight> (273)
434.4977432

>  <Cat> (273)
S1628

>  <Name> (273)
Triamcinolone Acetonide

>  <Synonyms> (273)
Azmacort

>  <Target> (273)
Glucocorticoid Receptor

>  <Form> (273)
Free Base

>  <CAS> (273)
76-25-5 

>  <URL> (273)
http://www.selleckchem.com/products/Triamcinolone-Acetonide.html

$$$$
ALLI (orlistat).cdx
csChFnd80/03062013462D

 35 35  0  0  0  0  0  0  0  0999 V2000
    7.0267    6.7170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0267    5.3121    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4316    5.3121    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4316    6.7170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0368    7.7069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4216    4.3221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0368    4.3221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6845    4.6845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6945    3.6945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3422    4.0569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    3.0669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7739    4.6845    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.1362    6.0368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4885    6.3991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8508    7.7514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2031    8.1138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5655    9.4661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9178    9.8284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2801   11.1807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6324   11.5431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9948   12.8954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3471   13.2577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7094   14.6100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7638    3.6945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1161    4.0569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4785    5.4092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1061    3.0669    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.4015    2.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3914    1.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7437    1.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0291    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4583    3.4293    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.4483    2.4393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8006    2.8017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  1  1  0  0  0  0
  1  5  2  0  0  0  0
  3  6  1  1  0  0  0
  2  7  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  6 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 13 25  1  6  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 28  1  0  0  0  0
 30 32  1  0  0  0  0
 28 33  1  1  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
M  END
>  <Mol_ID> (274)
379

>  <Formula> (274)
C29H53NO5

>  <MolWeight> (274)
495.73482

>  <Cat> (274)
S1629

>  <Name> (274)
Orlistat (Alli, Xenical)

>  <Synonyms> (274)
Tetrahydrolipstatin

>  <Target> (274)
Lipase

>  <Form> (274)
Free Base

>  <CAS> (274)
96829-58-2

>  <URL> (274)
http://www.selleckchem.com/products/Orlistat(Alli).html

$$$$
ALLOPURINOL (allopurinol).cdx
csChFnd80/03062013462D

 10 11  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  5  2  0  0  0  0
  6 10  2  0  0  0  0
M  END
>  <Mol_ID> (275)
380

>  <Formula> (275)
C5H4N4O

>  <MolWeight> (275)
136.11146

>  <Cat> (275)
S1630

>  <Name> (275)
Allopurinol (Zyloprim)

>  <Synonyms> (275)
Aloprim

>  <Target> (275)
Others

>  <Form> (275)
Free Base

>  <CAS> (275)
315-30-0

>  <URL> (275)
http://www.selleckchem.com/products/Allopurinol(Zyloprim).html

$$$$
ALOPRIM (allopurinol sodium).cdx
csChFnd80/03062013462D

 11 11  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.3157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5035    0.1463    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8958    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4653    1.2790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.3133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7834    3.2220    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  4  1  0  0  0  0
  5 10  2  0  0  0  0
M  END
>  <Mol_ID> (276)
381

>  <Formula> (276)
C5H4N4NaO+

>  <MolWeight> (276)
159.10123

>  <Cat> (276)
S1631

>  <Name> (276)
Allopurinol Sodium (Aloprim)

>  <Synonyms> (276)
 Lopurin, Zyloprim, Aloprim

>  <Target> (276)
Others

>  <Form> (276)
Sodium Salt

>  <CAS> (276)
17795-21-0

>  <URL> (276)
http://www.selleckchem.com/products/Allopurinol-Sodium(Aloprim).html

$$$$
ACHES-N-PAIN (ibuprofen).cdx
csChFnd80/03062013462D

 15 15  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.8073    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4955    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    2.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    0.7073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  5 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  2  0  0  0  0
M  END
>  <Mol_ID> (277)
383

>  <Formula> (277)
C13H18O2

>  <MolWeight> (277)
206.28082

>  <Cat> (277)
S1638

>  <Name> (277)
Ibuprofen (Advil)

>  <Synonyms> (277)
Brufen, Nurofen, Motrin 

>  <Target> (277)
COX

>  <Form> (277)
Free Base

>  <CAS> (277)
15687-27-1

>  <URL> (277)
http://www.selleckchem.com/products/Ibuprofen(Advil).html

$$$$
ACTIGALL (ursodiol).cdx
csChFnd80/03062013462D

 33 36  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0580    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    3.0674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    5.3326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    0.7024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0330    6.6595    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.7024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.1000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.1000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0431    7.6494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3896    6.9852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3500    5.9732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7065    6.2989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6669    5.2869    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1028    7.6366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0019    5.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  5 18  1  1  0  0  0
  4 19  1  1  0  0  0
  8 20  1  1  0  0  0
  9 21  1  1  0  0  0
 12 22  1  1  0  0  0
  2 24  1  6  0  0  0
 10 25  1  6  0  0  0
 11 26  1  6  0  0  0
 23 27  1  6  0  0  0
 23 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 17 23  1  0  0  0  0
 17 33  1  6  0  0  0
M  END
>  <Mol_ID> (278)
386

>  <Formula> (278)
C24H40O4

>  <MolWeight> (278)
392.572

>  <Cat> (278)
S1643

>  <Name> (278)
Ursodiol (Actigal Urso)

>  <Synonyms> (278)
Ursodeoxycholic acid, UDCA, Ursosan, Ursofalk, Urso Forte, Udiliv 

>  <Target> (278)
Others

>  <Form> (278)
Free Base

>  <CAS> (278)
128-13-2

>  <URL> (278)
http://www.selleckchem.com/products/Ursodiol(Actigal).html

$$$$
ACTRON (ketoprofen).cdx
csChFnd80/03062013462D

 19 20  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.7976    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.6827    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    0.7049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  8  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  2  0  0  0  0
M  END
>  <Mol_ID> (279)
388

>  <Formula> (279)
C16H14O3

>  <MolWeight> (279)
254.28056

>  <Cat> (279)
S1645

>  <Name> (279)
Ketoprofen (Actron)

>  <Synonyms> (279)
Orudis, Oruvail 

>  <Target> (279)
COX

>  <Form> (279)
Free Base

>  <CAS> (279)
22071-15-4

>  <URL> (279)
http://www.selleckchem.com/products/Ketoprofen(Actron).html

$$$$
Artemisinin.cdx
csChFnd80/03062013462D

 23 26  0  0  0  0  0  0  0  0999 V2000
    1.3912    4.5588    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0912    3.3464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4756    3.1377    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5019    4.0900    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3973    5.4860    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2405    6.2747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9027    5.8620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7632    3.4825    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9200    4.2712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8153    5.6673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5540    6.2747    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3973    6.8860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4497    7.6659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7871    1.7728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1249    1.3602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1512    2.3124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9757    2.7825    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3636    1.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4354    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.4546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6037    5.2588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9560    4.8965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4857    2.1478    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  1  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11  5  1  0  0  0  0
  5 12  1  6  0  0  0
 11 13  1  6  0  0  0
  3 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16  8  1  0  0  0  0
  8 17  1  6  0  0  0
 16 18  1  1  0  0  0
 15 19  2  0  0  0  0
  1 20  1  0  0  0  0
  1 21  1  6  0  0  0
 21 22  1  0  0  0  0
  4 22  1  6  0  0  0
  3 23  1  1  0  0  0
M  END
>  <Mol_ID> (280)
390

>  <Formula> (280)
C15H22O5

>  <MolWeight> (280)
282.33218

>  <Cat> (280)
S1282

>  <Name> (280)
Artemisinin

>  <Synonyms> (280)
Qinghaosu

>  <Target> (280)
Antifection

>  <Form> (280)
Free Base

>  <CAS> (280)
63968-64-9

>  <URL> (280)
http://www.selleckchem.com/products/Artemisinin.html

$$$$
Artesunate.cdx
csChFnd80/03062013462D

 30 33  0  0  0  0  0  0  0  0999 V2000
   11.5918    3.4838    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.2242    3.1843    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7998    1.8501    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7430    0.8155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1106    1.1150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5350    2.4491    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.2103    4.7397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6140    6.0064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2519    6.3299    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1497    5.4667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1374    4.0667    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.9903    3.4191    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9026    2.7487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7698    3.7672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3454    2.4331    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2886    1.3985    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7352    0.4516    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1951    5.2953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2589    4.1274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9535    7.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9586    4.8220    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2239    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9778    2.1336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6102    1.8341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1873    0.5046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6703    2.8651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3027    2.5656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3628    3.5967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.2982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7858    4.9261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11  2  1  0  0  0  0
  1 12  1  6  0  0  0
  6 13  1  6  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16  3  1  0  0  0  0
  3 17  1  6  0  0  0
  9 18  1  0  0  0  0
  2 19  1  6  0  0  0
 18 19  1  0  0  0  0
  9 20  1  1  0  0  0
 11 21  1  1  0  0  0
 16 22  1  1  0  0  0
 15 23  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
M  END
>  <Mol_ID> (281)
391

>  <Formula> (281)
C19H28O8

>  <MolWeight> (281)
384.42082

>  <Cat> (281)
S2265

>  <Name> (281)
Artesunate

>  <Synonyms> (281)
N/A

>  <Target> (281)
STAT

>  <Form> (281)
Free Base

>  <CAS> (281)
88495-63-0

>  <URL> (281)
http://www.selleckchem.com/products/Artesunate.html

$$$$
AT101.cdx
csChFnd80/03062013462D

 42 44  0  0  0  0  0  0  0  0999 V2000
    8.1705    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8705    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8705    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7705    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.8090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.1090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.7090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.0090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.7090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.0090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.7090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.1090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.8090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.1090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    9.2090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.8090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.1090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.8090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    9.2090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    9.9090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119   11.3090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   12.0090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870   11.3090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    9.9090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.2090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.9090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   12.0090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   13.4090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    9.2090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    9.9090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    7.8090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.6090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.9090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.9090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    5.7090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.0090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   13.4090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.8090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1243   12.0090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.0090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.2041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2847   10.1989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  5 14  2  0  0  0  0
  9 14  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  1  0  0  0
 17 18  2  0  0  0  0
 19 18  1  1  0  0  0
 19 20  1  1  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 15 24  1  0  0  0  0
 19 24  2  0  0  0  0
  6 16  1  0  0  0  0
 25 26  2  0  0  0  0
 13 25  1  0  0  0  0
 27 28  2  0  0  0  0
 23 27  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 20 29  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 10 32  1  0  0  0  0
 17 35  1  0  0  0  0
  7 36  1  0  0  0  0
 22 37  1  0  0  0  0
 12 38  1  0  0  0  0
 21 39  1  0  0  0  0
 11 40  1  0  0  0  0
  5 41  1  0  0  0  0
 15 42  1  0  0  0  0
M  CFW  18 BOND_GSTEREO 5
M  END
>  <Mol_ID> (282)
392

>  <Formula> (282)
C32H34O10

>  <MolWeight> (282)
578.60636

>  <Cat> (282)
S2812

>  <Name> (282)
AT101

>  <Synonyms> (282)
N/A

>  <Target> (282)
Bcl-2

>  <Form> (282)
Free Base

>  <CAS> (282)
866541-93-7

>  <URL> (282)
http://www.selleckchem.com/products/at101.html

$$$$
ZOMIG (zolmitriptan).cdx
csChFnd80/03062013462D

 21 23  0  0  0  0  0  0  0  0999 V2000
    7.2321    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0197    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0197    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2321    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4446    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4446    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7760    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5989    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7760    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2072    3.8595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5718    4.1495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0029    5.4764    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3676    5.7665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0694    6.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8115    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6032    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3243    2.6694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3875    1.6290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0875    0.4166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4569    0.7077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  6  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
  2 15  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 16  1  0  0  0  0
 18 21  2  0  0  0  0
 16 15  1  1  0  0  0
M  END
>  <Mol_ID> (283)
393

>  <Formula> (283)
C16H21N3O2

>  <MolWeight> (283)
287.35684

>  <Cat> (283)
S1649

>  <Name> (283)
Zolmitriptan (Zomig)

>  <Synonyms> (283)
Zomig, Zomigon, AscoTopand, Zomigoro 

>  <Target> (283)
5-HT Receptor

>  <Form> (283)
Free Base

>  <CAS> (283)
139264-17-8

>  <URL> (283)
http://www.selleckchem.com/products/Zolmitriptan(Zomig).html

$$$$
BENOQUIN (monobenzone).cdx
csChFnd80/03062013462D

 15 16  0  0  0  0  0  0  0  0999 V2000
    6.0496    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    4.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5 10  1  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15  9  1  0  0  0  0
M  END
>  <Mol_ID> (284)
395

>  <Formula> (284)
C13H12O2

>  <MolWeight> (284)
200.23318

>  <Cat> (284)
S1652

>  <Name> (284)
Monobenzone (Benoquin)

>  <Synonyms> (284)
Benoquin

>  <Target> (284)
Tyrosinase

>  <Form> (284)
Free Base

>  <CAS> (284)
103-16-2

>  <URL> (284)
http://www.selleckchem.com/products/Monobenzone(Benoquin).html

$$$$
ATRALIN (tretinoin).cdx
csChFnd80/03062013462D

 22 22  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5142    4.0264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9191    4.0264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3452    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5619    2.1049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3452    4.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 12 20  1  0  0  0  0
 16 21  1  0  0  0  0
 18 22  2  0  0  0  0
M  END
>  <Mol_ID> (285)
396

>  <Formula> (285)
C20H28O2

>  <MolWeight> (285)
300.43512

>  <Cat> (285)
S1653

>  <Name> (285)
All-trans Retinoic Acid (Tretinoin)

>  <Synonyms> (285)
Vesanoid, Airol, Renova, Atralin, Retin-A, Avita, Stieva-A, all-trans retinoic acid

>  <Target> (285)
Retinoid Receptor

>  <Form> (285)
Free Base

>  <CAS> (285)
302-79-4

>  <URL> (285)
http://www.selleckchem.com/products/Tretinoin(Aberela).html

$$$$
AZOLID (phenylbutazone).cdx
csChFnd80/03062013462D

 23 25  0  0  0  0  0  0  0  0999 V2000
    3.5403    4.4353    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5403    3.0353    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8718    2.6027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6947    3.7353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8718    4.8679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4116    5.2553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4116    2.2152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5579    6.6476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4253    7.4705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1463    6.9011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326    4.6859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326    2.7847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1463    0.5694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4253    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5579    0.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3029    1.2758    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3029    6.1948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0898    3.7353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7874    2.5270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1825    2.5270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8801    1.3188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  0  0  0  0
  6  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  6  1  0  0  0  0
  7 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17  7  1  0  0  0  0
  3 18  2  0  0  0  0
  5 19  2  0  0  0  0
  4 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <Mol_ID> (286)
397

>  <Formula> (286)
C19H20N2O2

>  <MolWeight> (286)
308.3743

>  <Cat> (286)
S1654

>  <Name> (286)
Phenylbutazone (Butazolidin, Butatron)

>  <Synonyms> (286)
Bute, Butazolidin, Butatron 

>  <Target> (286)
COX

>  <Form> (286)
Free Base

>  <CAS> (286)
50-33-9

>  <URL> (286)
http://www.selleckchem.com/products/Phenylbutazone(Butazolidin).html

$$$$
EZETIMIBE (ezetimibe).cdx
csChFnd80/03062013462D

 30 33  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.9024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1049    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0496    4.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4702    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8702    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8702    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8413    6.2951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4837    1.8135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0827    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0827    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2951    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5075    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5075    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2951    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7157    0.0024    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.0827    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2951    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5075    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5075    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2951    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0827    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7157    6.9976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 11  1  0  0  0  0
  8 15  1  1  0  0  0
 11 10  1  6  0  0  0
 12 16  2  0  0  0  0
 13 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
 20 23  1  0  0  0  0
 14 24  1  1  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 24  1  0  0  0  0
 27 30  1  0  0  0  0
M  END
>  <Mol_ID> (287)
398

>  <Formula> (287)
C24H21F2NO3

>  <MolWeight> (287)
409.4252464

>  <Cat> (287)
S1655

>  <Name> (287)
Ezetimibe (Zetia)

>  <Synonyms> (287)
Zetia, Ezetrol

>  <Target> (287)
Others

>  <Form> (287)
Free Base

>  <CAS> (287)
163222-33-1

>  <URL> (287)
http://www.selleckchem.com/products/Ezetimibe(Zetia).html

$$$$
TIKOSYN (dofetilide).cdx
csChFnd80/03062013462D

 29 30  0  0  0  0  0  0  0  0999 V2000
    3.6247    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9082    1.9124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2183    1.6900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0949    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3031    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5114    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7238    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9362    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9362    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7238    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5114    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1445    4.8927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.3527    4.1951    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   20.5609    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6527    2.9827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.3426    3.2052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  2  0  0  0  0
  5 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 19  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 26 29  2  0  0  0  0
M  END
>  <Mol_ID> (288)
399

>  <Formula> (288)
C19H27N3O5S2

>  <MolWeight> (288)
441.56478

>  <Cat> (288)
S1658

>  <Name> (288)
Dofetilide (Tikosyn)

>  <Synonyms> (288)
Tikosyn, UK68798

>  <Target> (288)
Potassium Channel

>  <Form> (288)
Free Base

>  <CAS> (288)
115256-11-6

>  <URL> (288)
http://www.selleckchem.com/products/Dofetilide(Tikosyn).html

$$$$
ESTROGENIC SUBSTANCE (estrone).cdx
csChFnd80/03062013462D

 23 26  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    4.6326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0330    5.9595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  1  0  0  0  0
 10 19  1  6  0  0  0
 11 20  1  6  0  0  0
  9 21  1  1  0  0  0
 12 22  1  1  0  0  0
 17 23  2  0  0  0  0
M  END
>  <Mol_ID> (289)
401

>  <Formula> (289)
C18H22O2

>  <MolWeight> (289)
270.36608

>  <Cat> (289)
S1665

>  <Name> (289)
Estrone

>  <Synonyms> (289)
Oestrone

>  <Target> (289)
Estrogen/progestogen Receptor

>  <Form> (289)
Free Base

>  <CAS> (289)
53-16-7 

>  <URL> (289)
http://www.selleckchem.com/products/Estrone.html

$$$$
ANCOBON (flucytosine).cdx
csChFnd80/03062013462D

  9  9  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.0024    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
M  END
>  <Mol_ID> (290)
402

>  <Formula> (290)
C4H4FN3O

>  <MolWeight> (290)
129.0924632

>  <Cat> (290)
S1666

>  <Name> (290)
Flucytosine (Ancobon)

>  <Synonyms> (290)
5-fluorocytosine, Ancotil

>  <Target> (290)
Antifection

>  <Form> (290)
Free Base

>  <CAS> (290)
2022-85-7

>  <URL> (290)
http://www.selleckchem.com/products/Flucytosine(Ancobon).html

$$$$
ANTABUSE (disulfiram).cdx
csChFnd80/03062013462D

 16 15  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    2.1000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    2.8000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4913    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7037    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    4.2000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    0.7000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.4913    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    4.9024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9161    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  3 10  1  0  0  0  0
 10 11  1  0  0  0  0
  4 12  2  0  0  0  0
  7 13  2  0  0  0  0
  8 14  1  0  0  0  0
 14 15  1  0  0  0  0
  9 16  1  0  0  0  0
M  END
>  <Mol_ID> (291)
409

>  <Formula> (291)
C10H20N2S4

>  <MolWeight> (291)
296.5392

>  <Cat> (291)
S1680

>  <Name> (291)
Disulfiram (Antabuse)

>  <Synonyms> (291)
Antabuse, Antabus

>  <Target> (291)
Dehydrogenase

>  <Form> (291)
Free Base

>  <CAS> (291)
97-77-8

>  <URL> (291)
http://www.selleckchem.com/products/Disulfiram(Antabuse).html

$$$$
BETAMETHASONE DIPROPIONATE (betamethasone dipropionate).cdx
csChFnd80/03062013462D

 38 41  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6019    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8199    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2395    5.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2496    6.9749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2295    6.9749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5771    6.6138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5636    7.6003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9112    7.2392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8977    8.2257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2025    8.9479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8143    5.3326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2143    5.3326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9119    4.1244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2043    6.3226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6043    6.3226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
  5 19  1  1  0  0  0
  9 20  1  1  0  0  0
 14 21  1  1  0  0  0
 12 22  1  1  0  0  0
 16 23  1  1  0  0  0
 17 24  1  1  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 28 31  2  0  0  0  0
 17 32  1  6  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 10 37  1  6  0  0  0
 11 38  1  6  0  0  0
M  END
>  <Mol_ID> (292)
412

>  <Formula> (292)
C28H37FO7

>  <MolWeight> (292)
504.5875832

>  <Cat> (292)
S1688

>  <Name> (292)
Betamethasone Dipropionate (Diprolene)

>  <Synonyms> (292)
Diprospan, Diprolene, Diprosone, Diprolene AF 

>  <Target> (292)
Glucocorticoid Receptor

>  <Form> (292)
Free Base

>  <CAS> (292)
5593-20-4

>  <URL> (292)
http://www.selleckchem.com/products/Betamethasone-Dipropionate(Diprolene).html

$$$$
BETAPAR (meprednisone).cdx
csChFnd80/03062013462D

 30 33  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6019    4.6326    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8199    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2395    5.9849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5918    5.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9394    5.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9259    6.2480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2307    6.9702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
  5 19  1  1  0  0  0
  9 20  1  1  0  0  0
 14 21  2  0  0  0  0
 12 22  1  1  0  0  0
 16 23  1  1  0  0  0
 10 24  1  6  0  0  0
 11 25  1  6  0  0  0
 17 26  1  6  0  0  0
 17 27  1  1  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 27 30  2  0  0  0  0
M  END
>  <Mol_ID> (293)
413

>  <Formula> (293)
C22H28O5

>  <MolWeight> (293)
372.45472

>  <Cat> (293)
S1689

>  <Name> (293)
Betapar (Meprednisone)

>  <Synonyms> (293)
Betanisona

>  <Target> (293)
Glucocorticoid Receptor

>  <Form> (293)
Free Base

>  <CAS> (293)
1247-42-3

>  <URL> (293)
http://www.selleckchem.com/products/Betapar(Meprednisone).html

$$$$
BETATREX (betamethasone valerate).cdx
csChFnd80/03062013462D

 36 39  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6019    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8199    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2395    5.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2496    6.9749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2295    6.9749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5771    6.6138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8143    5.3326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2143    5.3326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9119    4.1244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2043    6.3226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6043    6.3226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5942    7.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9942    7.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
  5 19  1  1  0  0  0
  9 20  1  1  0  0  0
 14 21  1  1  0  0  0
 12 22  1  1  0  0  0
 16 23  1  1  0  0  0
 17 24  1  1  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 17 28  1  6  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 10 33  1  6  0  0  0
 11 34  1  6  0  0  0
 32 35  1  0  0  0  0
 35 36  1  0  0  0  0
M  END
>  <Mol_ID> (294)
414

>  <Formula> (294)
C27H37FO6

>  <MolWeight> (294)
476.5774832

>  <Cat> (294)
S1690

>  <Name> (294)
Betamethasone valerate (Betnovate)

>  <Synonyms> (294)
Betnovate, Celestone, Betaderm, Luxiq

>  <Target> (294)
Glucocorticoid Receptor

>  <Form> (294)
Free Base

>  <CAS> (294)
2152-44-5 

>  <URL> (294)
http://www.selleckchem.com/products/Betamethasone-valerate(Betnovate).html

$$$$
BUSULFEX (busulfan).cdx
csChFnd80/03062013462D

 14 13  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.2142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    1.9167    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    1.2167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    1.9167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    1.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    1.9167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    1.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4913    1.9167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7037    1.2167    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.9161    1.9167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5142    3.1333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9191    3.1333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0013    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4061    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  2 11  2  0  0  0  0
  2 12  2  0  0  0  0
  9 13  2  0  0  0  0
  9 14  2  0  0  0  0
M  END
>  <Mol_ID> (295)
416

>  <Formula> (295)
C6H14O6S2

>  <MolWeight> (295)
246.30176

>  <Cat> (295)
S1692

>  <Name> (295)
Busulfan (Myleran, Busulfex)

>  <Synonyms> (295)
Myleran, Busulfex

>  <Target> (295)
NULL

>  <Form> (295)
Free Base

>  <CAS> (295)
55-98-1

>  <URL> (295)
http://www.selleckchem.com/products/Busulfan(Busulfex).html

$$$$
GEMCITABINE (gemcitabine).cdx
csChFnd80/03062013462D

 18 19  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1203    2.2281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0571    3.2685    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3571    4.4810    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9877    4.1899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4446    3.1227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9245    5.7555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0120    1.8482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6354    4.5523    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9877    5.5899    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  6  8  2  0  0  0  0
  9  5  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  9  1  0  0  0  0
 11 14  1  1  0  0  0
 12 15  1  6  0  0  0
 14 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
M  END
>  <Mol_ID> (296)
417

>  <Formula> (296)
C9H11F2N3O4

>  <MolWeight> (296)
263.1981464

>  <Cat> (296)
S1714

>  <Name> (296)
Gemcitabine (Gemzar)

>  <Synonyms> (296)
Gemzar

>  <Target> (296)
Autophagy,DNA/RNA Synthesis

>  <Form> (296)
Free Base

>  <CAS> (296)
95058-81-4 

>  <URL> (296)
http://www.selleckchem.com/products/Gemcitabine(Gemzar).html

$$$$
CETACORT (hydrocortisone).cdx
csChFnd80/03062013462D

 29 32  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0330    5.9595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0995    6.9963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3977    6.2495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8288    7.5764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9798    4.8509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
  5 19  1  1  0  0  0
  9 20  1  1  0  0  0
 12 21  1  1  0  0  0
 10 22  1  6  0  0  0
 11 23  1  6  0  0  0
 14 24  1  1  0  0  0
 17 25  1  1  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 17 29  1  6  0  0  0
M  END
>  <Mol_ID> (297)
419

>  <Formula> (297)
C21H30O5

>  <MolWeight> (297)
362.4599

>  <Cat> (297)
S1696

>  <Name> (297)
Hydrocortisone (Cortisol)

>  <Synonyms> (297)
Cortisol

>  <Target> (297)
Glucocorticoid Receptor

>  <Form> (297)
Free Base

>  <CAS> (297)
50-23-7

>  <URL> (297)
http://www.selleckchem.com/products/Hydrocortisone.html

$$$$
DESOWEN (desonide).cdx
csChFnd80/03062013462D

 34 38  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6019    4.6326    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7563    3.9326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7563    5.3326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    5.7652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1186    6.6849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1086    5.6950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1248    2.2876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2395    5.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2295    6.9749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2496    6.9749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8671    8.3272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 17  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
  5 24  1  1  0  0  0
  9 25  1  1  0  0  0
 14 26  1  1  0  0  0
 12 27  1  1  0  0  0
 16 28  1  1  0  0  0
 10 29  1  6  0  0  0
 11 30  1  6  0  0  0
 17 31  1  1  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 32 34  1  0  0  0  0
M  END
>  <Mol_ID> (298)
420

>  <Formula> (298)
C24H32O6

>  <MolWeight> (298)
416.50728

>  <Cat> (298)
S1701

>  <Name> (298)
Desonide

>  <Synonyms> (298)
Locapred, Topifug, Tridesilon

>  <Target> (298)
Glucocorticoid Receptor

>  <Form> (298)
Free Base

>  <CAS> (298)
638-94-8

>  <URL> (298)
http://www.selleckchem.com/products/Desonide.html

$$$$
ENDOMETRIN (progesterone).cdx
csChFnd80/03062013462D

 26 29  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4162    1.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4162    5.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0330    5.9595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3853    6.3218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0727    6.9715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
 10 19  1  6  0  0  0
 11 20  1  6  0  0  0
  5 21  1  1  0  0  0
  9 22  1  1  0  0  0
 12 23  1  1  0  0  0
 17 24  1  1  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
M  END
>  <Mol_ID> (299)
423

>  <Formula> (299)
C21H30O2

>  <MolWeight> (299)
314.4617

>  <Cat> (299)
S1705

>  <Name> (299)
Progesterone (Prometrium)

>  <Synonyms> (299)
Prometrium, Agolutin, Corlutin

>  <Target> (299)
Estrogen/progestogen Receptor

>  <Form> (299)
Free Base

>  <CAS> (299)
57-83-0

>  <URL> (299)
http://www.selleckchem.com/products/Progesterone(Prometrium).html

$$$$
estradiol.cdx
csChFnd80/03062013462D

 23 26  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0330    5.9595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  1  0  0  0  0
 10 19  1  6  0  0  0
 11 20  1  6  0  0  0
  9 21  1  1  0  0  0
 12 22  1  1  0  0  0
 17 23  1  1  0  0  0
M  END
>  <Mol_ID> (300)
425

>  <Formula> (300)
C18H24O2

>  <MolWeight> (300)
272.38196

>  <Cat> (300)
S1709

>  <Name> (300)
Estradiol

>  <Synonyms> (300)
17¦Â-estradiol, oestradiol, 17¦Â-Oestradiol, ¦Â-Estradiol 

>  <Target> (300)
Estrogen/progestogen Receptor

>  <Form> (300)
Free Base

>  <CAS> (300)
50-28-2

>  <URL> (300)
http://www.selleckchem.com/products/Estradiol.html

$$$$
EXJADE (deferasirox).cdx
csChFnd80/03062013462D

 28 31  0  0  0  0  0  0  0  0999 V2000
    1.4813    6.5337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1813    5.3213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5813    5.3213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2813    6.5337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5813    7.7461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1813    7.7461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2788    4.1130    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9165    2.7607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0906    1.9982    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1786    2.8793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6769    4.1863    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4837    8.9544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0886    8.9544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1813   10.1626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5262    2.5182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6140    2.2608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5260    3.1418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2190    2.6401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0880    0.3763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3950    0.8780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8886    1.1659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2409    0.8036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2308    1.7935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8685    3.1458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5162    3.5081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4792    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1551    4.8557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  7  1  0  0  0  0
  6 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 10 15  1  0  0  0  0
  8 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
 15 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 15  1  0  0  0  0
 21 27  1  0  0  0  0
 26 28  1  0  0  0  0
M  END
>  <Mol_ID> (301)
426

>  <Formula> (301)
C21H15N3O4

>  <MolWeight> (301)
373.3615

>  <Cat> (301)
S1712

>  <Name> (301)
Deferasirox (Exjade)

>  <Synonyms> (301)
Exjade, ICL-670, ICL-670A, CGP-72670 

>  <Target> (301)
P450 (e.g. CYP17)

>  <Form> (301)
Free Base

>  <CAS> (301)
201530-41-8

>  <URL> (301)
http://www.selleckchem.com/products/Deferasirox(Exjade).html

$$$$
DCC-2036.cdx
csChFnd80/03062013462D

 41 45  0  0  0  0  0  0  0  0999 V2000
    8.3036    4.1704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3036    2.7704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5160    2.0704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7285    2.7704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7285    4.1704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5160    4.8704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9367    2.0728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1449    2.7704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3574    2.0704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5698    2.7704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5698    4.1704    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.3574    4.8704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1449    4.1704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7780    2.0728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9863    2.7704    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.1945    2.0728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7780    0.6777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0954    2.0728    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.0954    4.8679    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8872    4.1704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6789    4.8679    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8872    2.7704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4707    4.1704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1917    4.7398    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2550    3.6994    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9550    2.4870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3244    2.7780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3875    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2075    0.0837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6875    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9017    6.1045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9421    7.0412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6510    8.4106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3195    8.8433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2791    7.9065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5702    6.5371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6914    9.3474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4003   10.7168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0688   11.1495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0284   10.2127    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  8  1  0  0  0  0
 10 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 14 17  2  0  0  0  0
  2 18  1  0  0  0  0
  1 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 23  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 24 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 32  1  0  0  0  0
 34 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 35  1  0  0  0  0
M  END
>  <Mol_ID> (302)
427

>  <Formula> (302)
C30H28FN7O3

>  <MolWeight> (302)
553.5868232

>  <Cat> (302)
S2634

>  <Name> (302)
DCC-2036 (Rebastinib)

>  <Synonyms> (302)
N/A 

>  <Target> (302)
Bcr-Abl

>  <Form> (302)
Free Base

>  <CAS> (302)
1020172-07-9

>  <URL> (302)
http://www.selleckchem.com/products/dcc-2036.html

$$$$
FELDENE (piroxicam).cdx
csChFnd80/03062013462D

 23 25  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.4100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.3100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.4100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.3124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    5.4051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    1.9124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    1.2124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    5.4076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    1.2149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5620    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9620    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15  9  2  0  0  0  0
 13 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 15 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 22  2  0  0  0  0
 12 23  2  0  0  0  0
M  END
>  <Mol_ID> (303)
428

>  <Formula> (303)
C15H13N3O4S

>  <MolWeight> (303)
331.34642

>  <Cat> (303)
S1713

>  <Name> (303)
Piroxicam (Feldene)

>  <Synonyms> (303)
Roxam

>  <Target> (303)
COX 

>  <Form> (303)
Free Base

>  <CAS> (303)
36322-90-4

>  <URL> (303)
http://www.selleckchem.com/products/Piroxicam(Feldene).html

$$$$
HEPSERA (adefovir dipivoxil).cdx
csChFnd80/03062013462D

 34 35  0  0  0  0  0  0  0  0999 V2000
    2.1544    9.0702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    7.6702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    6.9702    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    7.6702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    9.0702    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    9.7702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    9.5028    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.3702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    7.2376    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    5.8376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0353    5.1376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2436    5.8351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4518    5.1376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6600    5.8351    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    7.0600    5.8351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668   11.1653    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6600    7.2351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6600    4.4351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2725    6.5351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4849    5.8351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8849    5.8351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8748    4.8452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5137    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0873    5.5452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8648    3.8552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4188    7.1241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6600    3.0351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8682    2.3376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2682    2.3376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2582    1.3476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8021    3.6265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6058    1.7087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8971    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2481    0.3577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  2  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  6 16  1  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 21 26  2  0  0  0  0
 18 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
 30 34  1  0  0  0  0
M  END
>  <Mol_ID> (304)
431

>  <Formula> (304)
C20H32N5O8P

>  <MolWeight> (304)
501.470541

>  <Cat> (304)
S1718

>  <Name> (304)
Adefovir Dipivoxil (Preveon, Hepsera)

>  <Synonyms> (304)
Bis-POM PMEA, Preveon, Hepsera 

>  <Target> (304)
Reverse Transcriptase

>  <Form> (304)
Free Base

>  <CAS> (304)
142340-99-6

>  <URL> (304)
http://www.selleckchem.com/products/Adefovir-Dipivoxil(Preveon).html

$$$$
IMURAN (azathioprine).cdx
csChFnd80/03062013462D

 19 21  0  0  0  0  0  0  0  0999 V2000
    2.2157    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9721    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7950    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9721    2.5326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    4.1951    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    6.2875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    6.5785    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.3661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    4.3257    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1062    7.2210    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.4377    6.7884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8151    8.5904    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.6467    2.9611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 11  1  0  0  0  0
 12 16  1  0  0  0  0
 15 19  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
M  END
>  <Mol_ID> (305)
433

>  <Formula> (305)
C9H7N7O2S

>  <MolWeight> (305)
277.26258

>  <Cat> (305)
S1721

>  <Name> (305)
Azathioprine (Azasan, Imuran)

>  <Synonyms> (305)
Azasan, Imuran, Azamun, BW-57-322, NSC-39084 

>  <Target> (305)
Rho

>  <Form> (305)
Free Base

>  <CAS> (305)
446-86-6

>  <URL> (305)
http://www.selleckchem.com/products/Azathioprine(Azasan).html

$$$$
INDOCIN (indomethacin).cdx
csChFnd80/03062013462D

 25 27  0  0  0  0  0  0  0  0999 V2000
    2.4165    4.7764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    3.3764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.6764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.3764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.7764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    5.4764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1728    2.9438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9957    4.0764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1728    5.2090    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3957    4.0764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.6788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6039    1.6169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9686    1.3269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9021    2.3636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3997    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6039    6.5359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9686    6.8260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9054    5.7855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2748    6.0766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7074    7.4081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7706    8.4485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4012    8.1574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6704    7.5727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0720    7.6982    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  8 10  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
  7 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
  9 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 18  1  0  0  0  0
 17 24  2  0  0  0  0
 21 25  1  0  0  0  0
M  END
>  <Mol_ID> (306)
434

>  <Formula> (306)
C19H16ClNO4

>  <MolWeight> (306)
357.78764

>  <Cat> (306)
S1723

>  <Name> (306)
Indomethacin (Indocid, Indocin)

>  <Synonyms> (306)
Indomethacin, Indochron E-R, Indocin-SR, Indocid, Indocin

>  <Target> (306)
COX

>  <Form> (306)
Free Base

>  <CAS> (306)
53-86-1

>  <URL> (306)
http://www.selleckchem.com/products/Indomethacin(Indocid).html

$$$$
Levonorgestrel.cdx
csChFnd80/03062013462D

 27 30  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4162    5.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    6.0326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4162    1.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9542    4.9950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3065    5.3573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4263    6.5774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
  5 19  1  1  0  0  0
  9 20  1  1  0  0  0
 12 21  1  1  0  0  0
 17 22  1  1  0  0  0
 10 23  1  6  0  0  0
 11 24  1  6  0  0  0
 17 25  1  6  0  0  0
 25 26  3  0  0  0  0
 21 27  1  0  0  0  0
M  END
>  <Mol_ID> (307)
435

>  <Formula> (307)
C21H28O2

>  <MolWeight> (307)
312.44582

>  <Cat> (307)
S1727

>  <Name> (307)
Levonorgestrel (Levonelle)

>  <Synonyms> (307)
Levonelle, D-Norgestrel, Levonova

>  <Target> (307)
Estrogen/progestogen Receptor

>  <Form> (307)
Free Base

>  <CAS> (307)
797-63-7

>  <URL> (307)
http://www.selleckchem.com/products/Levonorgestrel(Levonelle).html

$$$$
MELOXICAM (meloxicam).cdx
csChFnd80/03062013462D

 23 25  0  0  0  0  0  0  0  0999 V2000
    7.2279    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2279    1.9124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4404    1.2124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.6528    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6528    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4404    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8652    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0777    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0777    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8652    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4404    5.4076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0197    1.2149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7404    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1404    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0197    4.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0197    5.4051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8115    3.3124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6032    4.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4569    5.4023    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0875    5.6934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3875    4.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3243    3.4406    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.3351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  6 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3 13  2  0  0  0  0
  3 14  2  0  0  0  0
  1 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 18  1  0  0  0  0
 21 23  1  0  0  0  0
M  END
>  <Mol_ID> (308)
439

>  <Formula> (308)
C14H13N3O4S2

>  <MolWeight> (308)
351.40072

>  <Cat> (308)
S1734

>  <Name> (308)
Meloxicam (Mobic)

>  <Synonyms> (308)
Metacam, Parocin 

>  <Target> (308)
COX

>  <Form> (308)
Free Base

>  <CAS> (308)
71125-38-7

>  <URL> (308)
http://www.selleckchem.com/products/Meloxicam(Mobic).html

$$$$
Mesna.cdx
csChFnd80/03062013462D

  8  6  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.6976    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    0.7000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.0664    1.4000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    3.6415    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  2  0  0  0  0
  4  8  2  0  0  0  0
M  END
>  <Mol_ID> (309)
440

>  <Formula> (309)
C2H5NaO3S2

>  <MolWeight> (309)
164.17907

>  <Cat> (309)
S1735

>  <Name> (309)
Mesna (Uromitexan, Mesnex)

>  <Synonyms> (309)
Uromitexan, Mesnex

>  <Target> (309)
Others

>  <Form> (309)
Sodium Salt

>  <CAS> (309)
19767-45-4

>  <URL> (309)
http://www.selleckchem.com/products/Mesna(Uromitexan).html

$$$$
METHOCARBAMOL (methocarbamol).cdx
csChFnd80/03062013462D

 17 17  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    4.2098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    4.9098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    2.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.8073    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.2831    2.1073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    4.9073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    6.3122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    7.0122    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    7.0122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
M  END
>  <Mol_ID> (310)
441

>  <Formula> (310)
C11H15NO5

>  <MolWeight> (310)
241.2405

>  <Cat> (310)
S1736

>  <Name> (310)
Methocarbamol (Robaxin)

>  <Synonyms> (310)
Robaxin

>  <Target> (310)
Carbonic Anhydrase

>  <Form> (310)
Free Base

>  <CAS> (310)
532-03-6

>  <URL> (310)
http://www.selleckchem.com/products/Methocarbamol(Robaxin).html

$$$$
Pitavastatin calcium.cdx
csChFnd80/03062013462D

 63 68  0  0  0  0  0  0  0  0999 V2000
   12.5069    5.8382    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
    0.1925   11.5078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1925   10.1078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4049    9.4078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6173   10.1078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6173   11.5078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4049   12.2078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8297    9.4078    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0421   10.1078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0421   11.5078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8297   12.2078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4363    8.9380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9151    7.6224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8150    8.6948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8297   13.6077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0421   14.3077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0421   15.7077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8297   16.4077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6173   15.7077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6173   14.3077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8297   17.8076    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.4363   12.6776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8150   12.4345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2938   11.1190    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3939   10.0465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6725   10.8759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5724   11.9483    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.0935   13.2639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9934   14.3363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5146   15.6518    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   12.3721   14.0932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9511   11.7052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1925    0.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1925   -1.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4049   -2.0719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6173   -1.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6173    0.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4049    0.7280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8297   -2.0719    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0421   -1.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0421    0.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8297    0.7280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4363   -2.5418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9151   -3.8573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8150   -2.7849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8297    2.1280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0421    2.8280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0421    4.2279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8297    4.9279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6173    4.2279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6173    2.8280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8297    6.3279    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.4363    1.1979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8150    0.9548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2938   -0.3608    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3939   -1.4332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6725   -0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5724    0.4686    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.0935    1.7841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9934    2.8566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5146    4.1721    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   12.3721    2.6134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9511    0.2255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  2  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  6  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 12  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 18 21  1  0  0  0  0
 10 22  1  0  0  0  0
 22 23  2  3  0  0  0
 24 23  1  0  0  0  0
 24 25  1  6  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 27 32  1  6  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 33  1  0  0  0  0
 36 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 37  1  0  0  0  0
 40 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 43  1  0  0  0  0
 42 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 51 46  1  0  0  0  0
 49 52  1  0  0  0  0
 41 53  1  0  0  0  0
 53 54  2  3  0  0  0
 55 54  1  0  0  0  0
 55 56  1  6  0  0  0
 55 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 60 62  2  0  0  0  0
 58 63  1  6  0  0  0
M  CFW  24 B_NG_STER 3
M  CFW  58 B_NG_STER 3
M  END
>  <Mol_ID> (311)
448

>  <Formula> (311)
C50H46CaF2N2O8

>  <MolWeight> (311)
880.9836464

>  <Cat> (311)
S1759

>  <Name> (311)
Pitavastatin calcium (Livalo)

>  <Synonyms> (311)
Livalo

>  <Target> (311)
HMG-CoA Reductase

>  <Form> (311)
Calcium salt

>  <CAS> (311)
147526-32-7

>  <URL> (311)
http://www.selleckchem.com/products/Pitavastatin-calcium(Livalo).html

$$$$
SPECTRACEF (cefditoren pivoxil).cdx
csChFnd80/03062013462D

 42 45  0  0  0  0  0  0  0  0999 V2000
    9.6186    4.4817    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6186    3.0817    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8311    2.3817    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.0435    3.0817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0435    4.4817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8311    5.1817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2560    2.3817    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.4684    3.0817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4684    4.4817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2560    5.1817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2186    4.4817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2186    3.0817    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.5470    1.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9394    0.8659    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5088    2.1449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2321    5.4682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8735    2.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6186    1.6817    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8311    6.5768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6229    7.2744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0393    7.2744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2475    6.5768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4558    7.2744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6640    6.5768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8722    7.2744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6640    5.1817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0804    6.5768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8722    8.6695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0847    7.9744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2321    2.0951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0197    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0197    4.1903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8115    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8115    0.6976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6032    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0197    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2279    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4569    4.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0875    4.4786    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3875    3.2661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3243    2.2257    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1203    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  2  1  0  0  0  0
  7 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15  8  2  0  0  0  0
 11 16  2  0  0  0  0
 15 17  1  0  0  0  0
  2 18  1  1  0  0  0
  6 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 25 29  1  0  0  0  0
 12 30  1  6  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 35 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 35  1  0  0  0  0
 40 42  1  0  0  0  0
M  END
>  <Mol_ID> (312)
451

>  <Formula> (312)
C25H28N6O7S3

>  <MolWeight> (312)
620.72082

>  <Cat> (312)
S1768

>  <Name> (312)
Cefditoren pivoxil

>  <Synonyms> (312)
Spectracef , Meiact

>  <Target> (312)
5-alpha Reductase 

>  <Form> (312)
Free Base

>  <CAS> (312)
117467-28-4 

>  <URL> (312)
http://www.selleckchem.com/products/Cefditoren-pivoxil.html

$$$$
THIOGUANINE (thioguanine).cdx
csChFnd80/03062013462D

 11 12  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    2.5326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  2 10  1  0  0  0  0
  6 11  2  0  0  0  0
M  END
>  <Mol_ID> (313)
455

>  <Formula> (313)
C5H5N5S

>  <MolWeight> (313)
167.1917

>  <Cat> (313)
S1774

>  <Name> (313)
Thioguanine

>  <Synonyms> (313)
6-Thioguanine

>  <Target> (313)
Others

>  <Form> (313)
Free Base

>  <CAS> (313)
154-42-7

>  <URL> (313)
http://www.selleckchem.com/products/Thioguanine.html

$$$$
Thiotepa.cdx
csChFnd80/03062013462D

 11 13  0  0  0  0  0  0  0  0999 V2000
    2.6124    1.4000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0124    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.2249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3124    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  2  0  0  0  0
  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  3  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  2  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11  4  1  0  0  0  0
M  END
>  <Mol_ID> (314)
456

>  <Formula> (314)
C6H12N3PS

>  <MolWeight> (314)
189.218341

>  <Cat> (314)
S1775

>  <Name> (314)
Thiotepa (Thioplex)

>  <Synonyms> (314)
Tiofosyl, Tiofosfamid, Triethylenethiophosphoramide 

>  <Target> (314)
Others

>  <Form> (314)
Free Base

>  <CAS> (314)
52-24-4

>  <URL> (314)
http://www.selleckchem.com/products/Thiotepa(Thioplex).html

$$$$
TRIFLURIDINE (trifluridine).cdx
csChFnd80/03062013462D

 20 21  0  0  0  0  0  0  0  0999 V2000
    1.2082    6.7782    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    5.3782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.6782    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.3782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.7782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    7.4782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.6806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    8.8734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    7.4758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    6.7782    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    8.8709    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    8.1758    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    3.2831    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2880    2.4602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7207    1.1287    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1207    1.1287    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5533    2.4602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9006    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9407    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3282    0.1458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  2  7  2  0  0  0  0
  6  8  2  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 13  1  0  0  0  0
 15 18  1  1  0  0  0
 16 19  1  6  0  0  0
 19 20  1  0  0  0  0
 13  3  1  6  0  0  0
M  END
>  <Mol_ID> (315)
458

>  <Formula> (315)
C10H11F3N2O5

>  <MolWeight> (315)
296.1999496

>  <Cat> (315)
S1778

>  <Name> (315)
Trifluridine (Viroptic)

>  <Synonyms> (315)
Viroptic, Trifluorothymidine

>  <Target> (315)
NULL

>  <Form> (315)
Free Base

>  <CAS> (315)
70-00-8

>  <URL> (315)
http://www.selleckchem.com/products/Trifluridine(Viroptic).html

$$$$
VIDAZA (azacitidine).cdx
csChFnd80/03062013462D

 17 18  0  0  0  0  0  0  0  0999 V2000
    3.7390    7.6619    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3867    7.2996    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3134    5.9015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6204    5.3998    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5015    6.4878    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2390    8.9644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8947    6.4148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3025    8.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9815    4.0522    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.6776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9916    3.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3539    1.7099    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7062    1.3476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6962    2.3376    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3338    3.6898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6440    3.4233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0673    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  1  6  1  1  0  0  0
  5  7  1  1  0  0  0
  2  8  1  6  0  0  0
  4  9  1  6  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15  9  1  0  0  0  0
 11 16  2  0  0  0  0
 13 17  1  0  0  0  0
M  END
>  <Mol_ID> (316)
459

>  <Formula> (316)
C8H12N4O5

>  <MolWeight> (316)
244.20468

>  <Cat> (316)
S1782

>  <Name> (316)
Azacitidine (Vidaza)

>  <Synonyms> (316)
5-azacytidine, Mylosar, Ladakamycin 

>  <Target> (316)
DNA/RNA Synthesis

>  <Form> (316)
Free Base

>  <CAS> (316)
320-67-2

>  <URL> (316)
http://www.selleckchem.com/products/Azacitidine(Vidaza).html

$$$$
VUMON (teniposide).cdx
csChFnd80/03062013462D

 47 54  0  0  0  0  0  0  0  0999 V2000
   10.6902    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6902    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9026    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1150    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1150    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9026    9.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4777    6.2903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.4777    4.8903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.6902    4.1903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.9026    4.8903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.1108    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1108    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3233    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5357    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5357    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3233    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7439    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7439    4.8903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7439    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3233    0.6976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1150    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4373    3.9535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0068    2.6745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3991    2.8209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3326    1.7841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6801    3.2003    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2695    6.9879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0613    6.2903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8488    6.9903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6364    6.2903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6364    4.8903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8488    4.1903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0613    4.8903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    6.9879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8488    8.3854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    4.1903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    2.7903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6364    2.0903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8488    2.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    2.6621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    0.4093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    0.7004    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.1554    9.3271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5860   10.6060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1937   10.4597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  3  1  0  0  0  0
 10 11  1  1  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 13 20  1  0  0  0  0
 20 21  1  0  0  0  0
  8 22  1  6  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24  9  1  0  0  0  0
 24 25  2  0  0  0  0
  9 26  1  6  0  0  0
  7 27  1  6  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 28  1  0  0  0  0
 30 34  1  6  0  0  0
 28 27  1  6  0  0  0
 29 35  1  1  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 32 39  1  6  0  0  0
 37 40  1  1  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 40  1  0  0  0  0
  5 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47  6  1  0  0  0  0
 31 36  1  1  0  0  0
M  END
>  <Mol_ID> (317)
461

>  <Formula> (317)
C32H32O13S

>  <MolWeight> (317)
656.65368

>  <Cat> (317)
S1787

>  <Name> (317)
Teniposide (Vumon)

>  <Synonyms> (317)
Vumon, VM-26, Vehem, NSC 122819 

>  <Target> (317)
Topoisomerase

>  <Form> (317)
Free Base

>  <CAS> (317)
29767-20-2

>  <URL> (317)
http://www.selleckchem.com/products/Teniposide(Vumon).html

$$$$
ZOCOR (simvastatin).cdx
csChFnd80/03062013462D

 32 34  0  0  0  0  0  0  0  0999 V2000
    3.6205    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6205    0.7000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8329    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8329    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2578    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2578    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4122    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8329    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    6.2879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7165    2.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1165    2.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    6.2879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6784    6.9879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    9.0879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    8.3879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2536    6.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    9.0854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    9.0854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    7.6830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  2 11  1  6  0  0  0
  6 12  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
  9 20  1  1  0  0  0
 10 21  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 23  1  0  0  0  0
 25 29  2  0  0  0  0
 27 30  1  1  0  0  0
 23 31  1  1  0  0  0
  5 32  1  1  0  0  0
M  END
>  <Mol_ID> (318)
463

>  <Formula> (318)
C25H38O5

>  <MolWeight> (318)
418.56622

>  <Cat> (318)
S1792

>  <Name> (318)
Simvastatin (Zocor)

>  <Synonyms> (318)
Simlup, Simcard, Simvacor, Simvoget, Zorced 

>  <Target> (318)
HMG-CoA Reductase

>  <Form> (318)
Free Base

>  <CAS> (318)
79902-63-9

>  <URL> (318)
http://www.selleckchem.com/products/Simvastatin(Zocor).html

$$$$
Acipimox.cdx
csChFnd80/03062013462D

 11 11  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    5.5879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  2  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <Mol_ID> (319)
468

>  <Formula> (319)
C6H6N2O3

>  <MolWeight> (319)
154.12344

>  <Cat> (319)
S1806

>  <Name> (319)
Acipimox 

>  <Synonyms> (319)
K-9321, Olbemox, Olbetam

>  <Target> (319)
Others

>  <Form> (319)
Free Base

>  <CAS> (319)
51037-30-0

>  <URL> (319)
http://www.selleckchem.com/products/Acipimox.html

$$$$
CAPITROL (chloroxine).cdx
csChFnd80/03062013462D

 13 14  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1024    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.2951    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  4  1  0  0  0  0
  5 11  1  0  0  0  0
  2 12  1  0  0  0  0
  6 13  1  0  0  0  0
M  END
>  <Mol_ID> (320)
475

>  <Formula> (320)
C9H5Cl2NO

>  <MolWeight> (320)
214.0481

>  <Cat> (320)
S1839

>  <Name> (320)
Chloroxine

>  <Synonyms> (320)
Capitrol

>  <Target> (320)
Antifection

>  <Form> (320)
Free Base

>  <CAS> (320)
773-76-2

>  <URL> (320)
http://www.selleckchem.com/products/Chloroxine.html

$$$$
CEENU (lomustine).cdx
csChFnd80/03062013462D

 15 15  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    2.8073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.8073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    2.1073    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    0.7073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    4.2073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2873    4.9098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  8 13  2  0  0  0  0
  9 14  1  0  0  0  0
 14 15  2  0  0  0  0
M  END
>  <Mol_ID> (321)
476

>  <Formula> (321)
C9H16ClN3O2

>  <MolWeight> (321)
233.69524

>  <Cat> (321)
S1840

>  <Name> (321)
Lomustine (CeeNU)

>  <Synonyms> (321)
CCNU 

>  <Target> (321)
DNA/RNA Synthesis

>  <Form> (321)
Free Base

>  <CAS> (321)
13010-47-4

>  <URL> (321)
http://www.selleckchem.com/products/Lomustine(CeeNU).html

$$$$
cimetidine.cdx
csChFnd80/03062013462D

 17 17  0  0  0  0  0  0  0  0999 V2000
    0.8200    2.5594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2200    2.5594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6527    3.8909    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5200    4.7138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3874    3.8909    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0401    1.4307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4401    1.4307    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.4300    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8300    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5300    1.2082    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9300    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6276    2.4165    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6276    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0276    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0276    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4276    2.4165    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  3  0  0  0  0
M  END
>  <Mol_ID> (322)
478

>  <Formula> (322)
C10H16N6S

>  <MolWeight> (322)
252.33924

>  <Cat> (322)
S1845

>  <Name> (322)
Cimetidine (Tagamet)

>  <Synonyms> (322)
Tagamet, SKF-92334, Tratul, Tametin, Dyspamet, Acinil 

>  <Target> (322)
NULL

>  <Form> (322)
Free Base

>  <CAS> (322)
51481-61-9

>  <URL> (322)
http://www.selleckchem.com/products/Cimetidine(Tagamet).html

$$$$
Daidzein.cdx
csChFnd80/03062013462D

 19 21  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    4.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
 10 11  2  0  0  0  0
  2 12  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 16 19  1  0  0  0  0
M  END
>  <Mol_ID> (323)
480

>  <Formula> (323)
C15H10O4

>  <MolWeight> (323)
254.2375

>  <Cat> (323)
S1849

>  <Name> (323)
Daidzein

>  <Synonyms> (323)
N/A

>  <Target> (323)
Others

>  <Form> (323)
Free Base

>  <CAS> (323)
486-66-8 

>  <URL> (323)
http://www.selleckchem.com/products/Daidzein.html

$$$$
Metformin hydrochloride.cdx
csChFnd80/03062013462D

 10  8  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.3976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8140    1.9976    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  2  8  2  0  0  0  0
  4  9  2  0  0  0  0
M  END
>  <Mol_ID> (324)
486

>  <Formula> (324)
C4H12ClN5

>  <MolWeight> (324)
165.62458

>  <Cat> (324)
S1950

>  <Name> (324)
Metformin hydrochloride (Glucophage)

>  <Synonyms> (324)
Glucophage, Riomet, Diabex

>  <Target> (324)
Others

>  <Form> (324)
Hydrochloride

>  <CAS> (324)
1115-70-4

>  <URL> (324)
http://www.selleckchem.com/products/Metformin-hydrochloride(Glucophage).html

$$$$
Methoxsalen.cdx
csChFnd80/03062013462D

 16 18  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3894    2.3601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2123    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3894    4.6253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.6976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  9  1  0  0  0  0
  2 14  2  0  0  0  0
  7 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Mol_ID> (325)
487

>  <Formula> (325)
C12H8O4

>  <MolWeight> (325)
216.18952

>  <Cat> (325)
S1952

>  <Name> (325)
Methoxsalen (Oxsoralen)

>  <Synonyms> (325)
Xanthotoxin, Metoxaleno,  Dltasoralen, Meladinine, Uvadex

>  <Target> (325)
P450 (e.g. CYP17)

>  <Form> (325)
Free Base

>  <CAS> (325)
298-81-7

>  <URL> (325)
http://www.selleckchem.com/products/Methoxsalen(Oxsoralen).html

$$$$
Nefiracetam.cdx
csChFnd80/03062013462D

 18 19  0  0  0  0  0  0  0  0999 V2000
    2.4595    3.5544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4595    2.1544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6719    4.2544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8844    3.5544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0926    4.2519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6719    5.6495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3050    3.5519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5175    4.2519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5175    5.6519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3050    6.3519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0926    5.6519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8844    6.3495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3050    2.1568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3269    1.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7595    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1595    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5921    1.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  3  6  2  0  0  0  0
  5  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  5  1  0  0  0  0
 11 12  1  0  0  0  0
  7 13  1  0  0  0  0
  2 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17  2  1  0  0  0  0
 14 18  2  0  0  0  0
M  END
>  <Mol_ID> (326)
490

>  <Formula> (326)
C14H18N2O2

>  <MolWeight> (326)
246.30492

>  <Cat> (326)
S1969

>  <Name> (326)
Nefiracetam (Translon)

>  <Synonyms> (326)
DM 9384, Translon, DZL-221

>  <Target> (326)
GABA Receptor

>  <Form> (326)
Free Base

>  <CAS> (326)
77191-36-7

>  <URL> (326)
http://www.selleckchem.com/products/Nefiracetam(Translon).html

$$$$
Nicorandil.cdx
csChFnd80/03062013462D

 15 15  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    2.1000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   10.9035    2.8000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.6911    0.7049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
M  END
>  <Mol_ID> (327)
491

>  <Formula> (327)
C8H9N3O4

>  <MolWeight> (327)
211.17476

>  <Cat> (327)
S1971

>  <Name> (327)
Nicorandil (Ikorel)

>  <Synonyms> (327)
SG-75

>  <Target> (327)
Potassium Channel

>  <Form> (327)
Free Base

>  <CAS> (327)
65141-46-0

>  <URL> (327)
http://www.selleckchem.com/products/Nicorandil(Ikorel).html

$$$$
Nolvadex (Tamoxifen Citrate).cdx
csChFnd80/03062013462D

 41 42  0  0  0  0  0  0  0  0999 V2000
    6.0368    8.3731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0302    7.3797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3872    7.7433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7508    9.1003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7574   10.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4004    9.7301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1031    9.4627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0930    8.4727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4453    8.8351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7307    7.1204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4353    7.8451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3737    6.7568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0101    5.3998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0035    4.4064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3605    4.7700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7241    6.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6845    8.0108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6945    9.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3422    8.6384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    9.6283    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.2660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7146   10.9806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4654   10.8150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8224   11.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1861   12.5356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1927   13.5290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8356   13.1654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4720   11.8084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8781    1.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8781    2.8049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6656    0.7049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0905    0.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3029    1.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5154    0.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7278    1.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7278    2.8049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9402    0.7049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3029    2.8049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5154    3.5049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0905    3.5049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3029    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 10  1  0  0  0  0
  1 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
  7 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
 29 32  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 33 38  1  0  0  0  0
 33 41  1  0  0  0  0
 32 33  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
M  END
>  <Mol_ID> (328)
492

>  <Formula> (328)
C32H37NO8

>  <MolWeight> (328)
563.63808

>  <Cat> (328)
S1972

>  <Name> (328)
Tamoxifen Citrate (Nolvadex)

>  <Synonyms> (328)
Istubal

>  <Target> (328)
Estrogen/progestogen Receptor

>  <Form> (328)
Citrate

>  <CAS> (328)
54965-24-1

>  <URL> (328)
http://www.selleckchem.com/products/Tamoxifen-Citrate(Nolvadex).html

$$$$
PAMINE (methscopolamine bromide).cdx
csChFnd80/03062013462D

 28 30  0  0  0  0  0  0  0  0999 V2000
    7.4333    7.3555    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
    2.2928    4.7304    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9900    4.2187    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5882    5.4844    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8713    6.0431    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2928    7.4943    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.1568    5.4894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6005    4.2310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9528    4.5934    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1929    5.3696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3028    8.4842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2827    8.4842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2479    6.8374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.2287    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2994    3.3353    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8712    7.0160    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2892    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2892    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4974    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0810    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7057    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4974    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7099    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9181    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1305    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1305    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9181    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7057    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  2  6  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7  9  1  0  0  0  0
  4 10  1  0  0  0  0
 10  3  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  4 13  1  6  0  0  0
  3 14  1  6  0  0  0
  2 15  1  1  0  0  0
  5 16  1  6  0  0  0
  9 17  1  6  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  1  0  0  0
 22 23  1  0  0  0  0
 21 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 21  1  0  0  0  0
M  END
>  <Mol_ID> (329)
494

>  <Formula> (329)
C18H24BrNO4

>  <MolWeight> (329)
398.29146

>  <Cat> (329)
S1978

>  <Name> (329)
Methscopolamine (Pamine)

>  <Synonyms> (329)
N/A 

>  <Target> (329)
AChR

>  <Form> (329)
quaternary-N bromide salt

>  <CAS> (329)
155-41-9

>  <URL> (329)
http://www.selleckchem.com/products/Methscopolamine-bromide(Pamine).html

$$$$
untitled.cdx
csChFnd80/03062013462D

 37 41  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.1851    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8413    4.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.5802    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.3900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.2778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.6729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2166    6.5802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.3729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   10.7729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   11.4729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   10.7729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.3729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   12.8252    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7872   12.8252    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.0395    1.4000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.4493    2.3900    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.0395    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4493    0.9900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4358    3.3765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0295    2.3900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7834    3.0154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1774    3.0717    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0454    1.9732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3583    2.4592    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3583    3.8580    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0454    4.2366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6681    0.6300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6001    5.5587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2324    5.8342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5224    6.6055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  1  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 13  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  0  0  0  0
 11 22  1  0  0  0  0
 23 11  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 25  1  0  0  0  0
 23 26  1  0  0  0  0
 22 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 29  1  0  0  0  0
 30 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
M  END
>  <Mol_ID> (330)
497

>  <Formula> (330)
C29H41F2N5O

>  <MolWeight> (330)
513.6655464

>  <Cat> (330)
S2003

>  <Name> (330)
Maraviroc

>  <Synonyms> (330)
UK-427857, Celsentri 

>  <Target> (330)
CCR5 

>  <Form> (330)
Free Base

>  <CAS> (330)
376348-65-1

>  <URL> (330)
http://www.selleckchem.com/products/Maraviroc.html

$$$$
pyrimethamine.cdx
csChFnd80/03062013462D

 17 18  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.8951    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  6 10  1  0  0  0  0
  5 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
 14 17  1  0  0  0  0
M  END
>  <Mol_ID> (331)
499

>  <Formula> (331)
C12H13ClN4

>  <MolWeight> (331)
248.71142

>  <Cat> (331)
S2006

>  <Name> (331)
Pyrimethamine

>  <Synonyms> (331)
Daraprim

>  <Target> (331)
NULL

>  <Form> (331)
Free Base

>  <CAS> (331)
58-14-0

>  <URL> (331)
http://www.selleckchem.com/products/Pyrimethamine.html

$$$$
Sulindac.cdx
csChFnd80/03062013462D

 25 27  0  0  0  0  0  0  0  0999 V2000
    8.1539    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5539    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2539    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5539    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1539    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4539    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6490    1.2124    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
   12.3466    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3466    0.0042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0587    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3611    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9306    3.6996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8902    4.6364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6777    3.9364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9688    2.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2621    4.1323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5531    5.5017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5127    6.4384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1813    6.0058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8028    7.8031    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.0353    1.5302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4032    4.5039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2745    3.6838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4204    2.2963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  6 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 11  1  0  0  0  0
 12 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 13  1  0  0  0  0
 18 20  1  0  0  0  0
 15 21  1  0  0  0  0
 14 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
M  END
>  <Mol_ID> (332)
500

>  <Formula> (332)
C20H17FO3S

>  <MolWeight> (332)
356.4105832

>  <Cat> (332)
S2007

>  <Name> (332)
Sulindac (Clinoril)

>  <Synonyms> (332)
Clinoril, Aflodac, Sulreuma

>  <Target> (332)
NULL

>  <Form> (332)
Free Base

>  <CAS> (332)
38194-50-2

>  <URL> (332)
http://www.selleckchem.com/products/Sulindac(Clinoril).html

$$$$
Silibinin.cdx
csChFnd80/03062013462D

 35 39  0  0  0  0  0  0  0  0999 V2000
    6.0538    5.5951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0538    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2662    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    6.2951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1159    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3284    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5408    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5408    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3284    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7532    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9657    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9657    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7532    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    7.6927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3284    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7532    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1739    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  2  0  0  0  0
 12 11  1  6  0  0  0
 12 13  1  0  0  0  0
 13  8  1  1  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 13  1  0  0  0  0
 15 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 16  2  0  0  0  0
  2 22  1  6  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 23  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 26 30  1  0  0  0  0
  1 31  1  1  0  0  0
 31 32  1  0  0  0  0
 14 33  2  0  0  0  0
 18 34  1  0  0  0  0
 20 35  1  0  0  0  0
M  END
>  <Mol_ID> (333)
503

>  <Formula> (333)
C25H22O10

>  <MolWeight> (333)
482.43618

>  <Cat> (333)
S2357

>  <Name> (333)
Silibinin (Silybin)

>  <Synonyms> (333)
Silybin

>  <Target> (333)
Others

>  <Form> (333)
Free Base

>  <CAS> (333)
22888-70-6

>  <URL> (333)
http://www.selleckchem.com/products/Silibinin(Silybin).html

$$$$
Silymarin.cdx
csChFnd80/03062013462D

 35 39  0  0  0  0  0  0  0  0999 V2000
    2.0976    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4976    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1976    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4976    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0976    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3976    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5927    2.4207    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.2927    1.2082    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.6927    1.2082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3927    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6927    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2927    3.6331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7927    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4927    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7927    4.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3927    4.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8927    1.2082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5927    2.4207    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   11.8927    3.6331    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   13.9927    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6927    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9927    4.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5927    4.8455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0927    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7927    4.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0927    6.0580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6927    6.0580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0024    2.4207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5951    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1951    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6903    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7903    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7903    7.2662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  7  1  0  0  0  0
 10 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 11  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 14  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 19  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 22  1  0  0  0  0
  6 28  1  0  0  0  0
  1 29  1  0  0  0  0
 29 30  1  0  0  0  0
  7  8  1  0  0  0  0
  8 31  1  0  0  0  0
 31 32  1  0  0  0  0
 20 33  2  0  0  0  0
 24 34  1  0  0  0  0
 26 35  1  0  0  0  0
M  END
>  <Mol_ID> (334)
504

>  <Formula> (334)
C25H22O10

>  <MolWeight> (334)
482.43618

>  <Cat> (334)
S2358

>  <Name> (334)
Silymarin (Silybin B)

>  <Synonyms> (334)
Silybin B, Silibinin B

>  <Target> (334)
NULL

>  <Form> (334)
Free Base

>  <CAS> (334)
65666-07-1

>  <URL> (334)
http://www.selleckchem.com/products/Silymarin(Silybin-B).html

$$$$
Tangeretin.cdx
csChFnd80/03062013462D

 27 29  0  0  0  0  0  0  0  0999 V2000
    2.5605    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5605    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7730    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9854    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9854    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7730    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1978    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4103    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4103    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1978    4.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6185    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1978    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8309    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0434    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0434    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8309    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6185    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2516    6.9903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4640    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7730    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5605    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7730    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5605    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
  7 12  2  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 11  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
  6 20  1  0  0  0  0
  1 21  1  0  0  0  0
 20 22  1  0  0  0  0
 23 21  1  0  0  0  0
  3 24  1  0  0  0  0
 24 25  1  0  0  0  0
  2 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
>  <Mol_ID> (335)
507

>  <Formula> (335)
C20H20O7

>  <MolWeight> (335)
372.3686

>  <Cat> (335)
S2363

>  <Name> (335)
Tangeretin (Tangeritin)

>  <Synonyms> (335)
Tangeritin, Ponkanetin, Pentamethoxyflavone 

>  <Target> (335)
ROS

>  <Form> (335)
Free Base

>  <CAS> (335)
481-53-8

>  <URL> (335)
http://www.selleckchem.com/products/Tangeretin(Tangeritin).html

$$$$
Tanshinone I.cdx
csChFnd80/03062013462D

 21 24  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937    1.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937    3.9278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8248    0.3357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  8  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 14  1  0  0  0  0
  6 18  1  0  0  0  0
 11 19  2  0  0  0  0
 12 20  2  0  0  0  0
 15 21  1  0  0  0  0
M  END
>  <Mol_ID> (336)
508

>  <Formula> (336)
C18H12O3

>  <MolWeight> (336)
276.28608

>  <Cat> (336)
S2364

>  <Name> (336)
Tanshinone I

>  <Synonyms> (336)
N/A

>  <Target> (336)
Others

>  <Form> (336)
Free Base

>  <CAS> (336)
568-73-0

>  <URL> (336)
http://www.selleckchem.com/products/Tanshinone-I.html

$$$$
Tanshinone IIA.cdx
csChFnd80/03062013462D

 22 25  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937    3.5798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    4.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937    5.8451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    6.1100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.5076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8248    7.1719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
 14 20  2  0  0  0  0
 13 21  2  0  0  0  0
 17 22  1  0  0  0  0
M  END
>  <Mol_ID> (337)
509

>  <Formula> (337)
C19H18O3

>  <MolWeight> (337)
294.34442

>  <Cat> (337)
S2365

>  <Name> (337)
Tanshinone IIA (Tanshinone B)

>  <Synonyms> (337)
Tanshinone B, Tanshinone II

>  <Target> (337)
Lipase

>  <Form> (337)
Free Base

>  <CAS> (337)
568-72-9

>  <URL> (337)
http://www.selleckchem.com/products/Tanshinone-IIA(Tanshinone-B).html

$$$$
Tetrahydropapaverine hydrochloride.cdx
csChFnd80/03062013462D

 26 27  0  0  0  0  0  0  0  0999 V2000
    2.4207    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1951    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.2704    4.8951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.9927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1201    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3992    1.1618    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  2 12  1  0  0  0  0
 12 13  1  0  0  0  0
 11 14  1  0  0  0  0
  7 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 19 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <Mol_ID> (338)
510

>  <Formula> (338)
C20H26ClNO4

>  <MolWeight> (338)
379.87774

>  <Cat> (338)
S2367

>  <Name> (338)
Tetrahydropapaverine hydrochloride

>  <Synonyms> (338)
N/A

>  <Target> (338)
Hydroxylase

>  <Form> (338)
Hydrochloride

>  <CAS> (338)
1654280

>  <URL> (338)
http://www.selleckchem.com/products/Tetrahydropapaverine-hydrochloride.html

$$$$
Ursolic acid.cdx
csChFnd80/03062013462D

 36 40  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.9124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.9124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    3.3124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.3124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    4.0124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    4.0124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    5.4124    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4828    6.1124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9077    6.1124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9077    7.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    8.2124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4828    7.5124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    5.4149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    4.0197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242    6.1124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    4.7124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.5124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.6124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    9.6076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 12  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 18  1  0  0  0  0
  3 23  1  0  0  0  0
  3 24  1  0  0  0  0
 19 25  1  1  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 22 28  1  1  0  0  0
 18 29  1  1  0  0  0
  9 30  1  1  0  0  0
  5 31  1  1  0  0  0
  2 32  1  1  0  0  0
  4 33  1  6  0  0  0
 10 34  1  6  0  0  0
 11 35  1  6  0  0  0
 21 36  1  6  0  0  0
M  END
>  <Mol_ID> (339)
512

>  <Formula> (339)
C30H48O3

>  <MolWeight> (339)
456.70032

>  <Cat> (339)
S2370

>  <Name> (339)
Ursolic acid (Malol)

>  <Synonyms> (339)
Malol, Prunol, Urson

>  <Target> (339)
Others

>  <Form> (339)
Free Base

>  <CAS> (339)
77-52-1

>  <URL> (339)
http://www.selleckchem.com/products/Ursolic-acid(Malol).html

$$$$
Aloin.cdx
csChFnd80/03062013462D

 32 35  0  0  0  0  0  0  0  0999 V2000
    2.4249    7.6903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.5903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    6.2903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    7.6903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    8.3903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.7854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    5.5927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.8903    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.8951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    8.3879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2166    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    7.6879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
  8 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16  9  1  0  0  0  0
 11 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 12  1  0  0  0  0
  6 21  1  1  0  0  0
  4 22  1  1  0  0  0
  3 23  1  1  0  0  0
  7 24  1  1  0  0  0
  5 25  1  6  0  0  0
  1 26  1  6  0  0  0
 26 27  1  0  0  0  0
 16 28  1  0  0  0  0
 17 29  1  0  0  0  0
 19 30  1  0  0  0  0
 30 31  1  0  0  0  0
 10 32  2  0  0  0  0
M  END
>  <Mol_ID> (340)
517

>  <Formula> (340)
C21H22O9

>  <MolWeight> (340)
418.39398

>  <Cat> (340)
S2375

>  <Name> (340)
Aloin (Barbaloin)

>  <Synonyms> (340)
Barbaloin

>  <Target> (340)
Tyrosinase

>  <Form> (340)
Free Base

>  <CAS> (340)
1415-73-2 

>  <URL> (340)
http://www.selleckchem.com/products/Aloin(Barbaloin).html

$$$$
Biochanin A.cdx
csChFnd80/03062013462D

 21 23  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.7024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.7024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  7 12  2  0  0  0  0
  8 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
  3 21  1  0  0  0  0
M  END
>  <Mol_ID> (341)
519

>  <Formula> (341)
C16H12O5

>  <MolWeight> (341)
284.26348

>  <Cat> (341)
S2377

>  <Name> (341)
Biochanin A (4-Methylgenistein)

>  <Synonyms> (341)
4-Methylgenistein

>  <Target> (341)
FAAH

>  <Form> (341)
Free Base

>  <CAS> (341)
491-80-5

>  <URL> (341)
http://www.selleckchem.com/products/Biochanin-A(4-Methylgenistein).html

$$$$
Butylscopolamine bromide.cdx
csChFnd80/03062013462D

 31 33  0  0  0  0  0  0  0  0999 V2000
    7.5396    6.5698    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
    8.4722    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4722    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6846    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8970    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8970    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6846    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0473    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0473    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2597    2.0927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0999    5.4760    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7970    4.9642    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3953    6.2300    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6783    6.7887    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0999    8.2398    0.0000 N   0  3  3  0  0  0  0  0  0  0  0  0
    3.9638    6.2349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4076    4.9766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.1152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6638    5.0225    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6783    7.7616    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0550    7.5830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3908    3.6295    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1065    4.0809    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2597    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8391    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4679    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8874    8.9398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2498   10.2921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2632   11.2786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6243   12.6263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1549    9.1527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  2  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  3  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 11 15  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 11 17  1  0  0  0  0
 13 18  1  0  0  0  0
 18 12  1  0  0  0  0
 16 19  1  0  0  0  0
 17 19  1  0  0  0  0
 19  8  1  6  0  0  0
 14 20  1  6  0  0  0
 13 21  1  6  0  0  0
 12 22  1  6  0  0  0
 11 23  1  1  0  0  0
 10 24  1  1  0  0  0
  9 25  2  0  0  0  0
 24 26  1  0  0  0  0
 15 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 15 31  1  0  0  0  0
M  END
>  <Mol_ID> (342)
520

>  <Formula> (342)
C21H30BrNO4

>  <MolWeight> (342)
440.3712

>  <Cat> (342)
S2378

>  <Name> (342)
Butylscopolamine bromide (Scopolamine butylb

>  <Synonyms> (342)
Scopolamine butylbromide, Butylhyoscine

>  <Target> (342)
Others

>  <Form> (342)
Bromide

>  <CAS> (342)
149-64-4

>  <URL> (342)
http://www.selleckchem.com/products/Butylscopolamine-bromide(Scopolamine-butylbromide).html

$$$$
Dioscin.cdx
csChFnd80/03062013462D

 69 77  0  0  0  0  0  0  0  0999 V2000
    1.2082    8.9097    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2082    7.5097    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    6.8097    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    7.5097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    8.9097    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    9.6097    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    6.8097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    7.5097    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0580    8.9097    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    9.6097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    6.8097    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4828    7.5097    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4828    8.9097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    9.6097    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6953    6.8097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1201    6.8097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    7.5097    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3326    7.5097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3326    8.9097    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1201    9.6097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    8.9097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5450    6.8097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7575    7.5097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7575    8.9097    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.5450    9.6097    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.9699    9.6097    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.9699   11.0097    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.7575   11.7097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5450   11.0097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3014    9.1771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1243   10.3097    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.3014   11.4424    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.4557   10.7424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.4557   12.1424    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.1243   12.5750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.7347   11.5729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.8673   12.3958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7210   13.7882    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.4420   14.3576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3094   13.5347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8497   14.6082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9699   12.4097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7575   10.3049    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3326   10.3097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704   11.0049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207   11.0049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.6073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.4146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    8.2097    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3061    4.1754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1074    3.4615    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8765    4.1284    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6834    3.4615    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6834    2.0620    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8765    1.3951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1074    2.0620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8672    5.5235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4801    4.1674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8672    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3198    2.7615    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.8122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4801    1.3561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    6.1097    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5450    8.2097    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.9699    8.2097    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.6931   13.9019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9390   12.7947    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1142    9.3198    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   11.7025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  8  7  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  6  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14  9  1  0  0  0  0
 15 12  1  0  0  0  0
 16 17  1  0  0  0  0
 17 15  1  1  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 17  1  0  0  0  0
 18 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 19  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 25  1  0  0  0  0
 26 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 27  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 32  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 34 40  1  1  0  0  0
 38 41  1  1  0  0  0
 27 42  1  1  0  0  0
 24 43  1  1  0  0  0
 19 44  1  1  0  0  0
 14 45  1  1  0  0  0
  6 46  1  1  0  0  0
  1 47  1  1  0  0  0
  3 48  1  1  0  0  0
  5 49  1  1  0  0  0
 11 50  1  6  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 51  1  0  0  0  0
 52 57  1  1  0  0  0
 53 58  1  1  0  0  0
 55 59  1  1  0  0  0
 51 60  1  1  0  0  0
  2 61  1  6  0  0  0
 54 62  1  6  0  0  0
 12 63  1  6  0  0  0
 25 64  1  6  0  0  0
 26 65  1  6  0  0  0
 35 66  1  6  0  0  0
 32 67  1  6  0  0  0
 31 68  1  6  0  0  0
 45 69  1  0  0  0  0
M  END
>  <Mol_ID> (343)
521

>  <Formula> (343)
C45H72O16

>  <MolWeight> (343)
869.04358

>  <Cat> (343)
S2379

>  <Name> (343)
Dioscin (Collettiside III)

>  <Synonyms> (343)
Collettiside III, CCRIS 4123 

>  <Target> (343)
Others

>  <Form> (343)
Free Base

>  <CAS> (343)
19057-60-4 

>  <URL> (343)
http://www.selleckchem.com/products/Dioscin(Collettiside-III).html

$$$$
Diosmetin.cdx
csChFnd80/03062013462D

 22 24  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    7.6879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  3 12  1  0  0  0  0
  7 13  2  0  0  0  0
  9 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 18 20  1  0  0  0  0
 17 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (344)
522

>  <Formula> (344)
C16H12O6

>  <MolWeight> (344)
300.26288

>  <Cat> (344)
S2380

>  <Name> (344)
Diosmetin (Luteolin 4-methyl ether)

>  <Synonyms> (344)
Luteolin 4-methyl ether

>  <Target> (344)
P450 (e.g. CYP17)

>  <Form> (344)
Free Base

>  <CAS> (344)
520-34-3

>  <URL> (344)
http://www.selleckchem.com/products/Diosmetin(Luteolin-4-methyl-ether).html

$$$$
Gastrodin.cdx
csChFnd80/03062013462D

 20 21  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8413    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.2879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  1  0  0  0
  6  8  1  1  0  0  0
  2  9  1  1  0  0  0
  7 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
  1 18  1  6  0  0  0
  3 19  1  6  0  0  0
  8 20  1  0  0  0  0
M  END
>  <Mol_ID> (345)
524

>  <Formula> (345)
C13H18O7

>  <MolWeight> (345)
286.27782

>  <Cat> (345)
S2383

>  <Name> (345)
Gastrodin (Gastrodine)

>  <Synonyms> (345)
Gastrodine

>  <Target> (345)
Others

>  <Form> (345)
Free Base

>  <CAS> (345)
62499-27-8 

>  <URL> (345)
http://www.selleckchem.com/products/Gastrodin(Gastrodine).html

$$$$
Indirubin.cdx
csChFnd80/03062013462D

 20 23  0  0  0  0  0  0  0  0999 V2000
    0.0000    7.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.4309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7563    5.8983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    7.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7563    8.1635    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9744    7.0309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1875    4.5714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3646    3.4388    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1875    2.3062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5190    2.7388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5190    4.1388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8964    0.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9368    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2683    0.4326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5594    1.8020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6476    4.9589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  8 10  2  0  0  0  0
  7 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 11  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 15 20  2  0  0  0  0
M  END
>  <Mol_ID> (346)
527

>  <Formula> (346)
C16H10N2O2

>  <MolWeight> (346)
262.2628

>  <Cat> (346)
S2386

>  <Name> (346)
Indirubin

>  <Synonyms> (346)
N/A

>  <Target> (346)
GSK-3

>  <Form> (346)
Free Base

>  <CAS> (346)
479-41-4 

>  <URL> (346)
http://www.selleckchem.com/products/Indirubin.html

$$$$

csChFnd80/03062013462D

 46 51  0  0  0  0  0  0  0  0999 V2000
    2.2778    9.3620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2778    7.9620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4903    7.2620    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7027    7.9620    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7027    9.3620    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4903   10.0620    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1276    7.9620    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1276    9.3620    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9152   10.0620    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3132    7.0578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7132    7.0578    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7027   10.7620    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.9069    8.7349    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9069    6.1099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1903    6.0496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4903    4.8371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1878    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0951    4.8371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4878    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1878    1.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5879    1.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2878    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5879    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0927    2.4165    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3951    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0927    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3400   10.0620    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3400   11.4620    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9152   11.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7090   11.4328    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.7090    7.9328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5525    9.3620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1234   10.7596    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3486   12.8571    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7016   12.4132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1016   12.4132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4903   11.4620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2778   12.1620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4382    6.8391    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8276    6.7496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0840    8.6620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5424    7.5682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5546    9.0973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5546   10.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5632    3.0474    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11  7  1  0  0  0  0
  5 12  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  3 14  1  6  0  0  0
  3 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 17  1  0  0  0  0
 19 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
  8 28  1  0  0  0  0
 28 29  1  0  0  0  0
  9 30  1  0  0  0  0
 30 29  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
  7 32  1  0  0  0  0
 28 33  1  6  0  0  0
  9 34  1  1  0  0  0
 29 35  1  1  0  0  0
 31 36  1  1  0  0  0
 36 37  1  0  0  0  0
  6 38  1  6  0  0  0
 38 39  1  0  0  0  0
  4 40  1  1  0  0  0
  7 41  1  1  0  0  0
  8 42  1  1  0  0  0
 33 43  1  0  0  0  0
 13 44  1  0  0  0  0
 44 45  1  0  0  0  0
 11 12  1  6  0  0  0
M  END
>  <Mol_ID> (347)
528

>  <Formula> (347)
C32H45BrN2O8

>  <MolWeight> (347)
665.6123

>  <Cat> (347)
S2387

>  <Name> (347)
Lappaconite Hydrobromide

>  <Synonyms> (347)
N/A

>  <Target> (347)
Others

>  <Form> (347)
Hydrobromide

>  <CAS> (347)
97792-45-5 

>  <URL> (347)
http://www.selleckchem.com/products/Lappaconite-Hydrobromide.html

$$$$
L-carnitine.cdx
csChFnd80/03062013462D

 11 10  0  0  0  0  0  0  0  0999 V2000
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    1.4024    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8540    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    1.4024    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    7.2788    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  3  9  1  6  0  0  0
  1 10  1  0  0  0  0
  1 11  2  0  0  0  0
M  END
>  <Mol_ID> (348)
529

>  <Formula> (348)
C7H15NO3

>  <MolWeight> (348)
161.1989

>  <Cat> (348)
S2388

>  <Name> (348)
L-carnitine (Levocarnitine)

>  <Synonyms> (348)
Levocarnitine, Carnitor, vitamin BT, Karnitin

>  <Target> (348)
Others

>  <Form> (348)
quaternary-N  salt

>  <CAS> (348)
541-15-1

>  <URL> (348)
http://www.selleckchem.com/products/L-carnitine(Levocarnitine).html

$$$$
Polydatin.cdx
csChFnd80/03062013462D

 28 30  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.1927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2082    2.7927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    2.0927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    2.7927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    4.8927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8413    4.8903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    0.6976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7322    6.9879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.2879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  8  1  0  0  0  0
 10 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
 20 23  1  0  0  0  0
  6 24  1  1  0  0  0
  2 25  1  1  0  0  0
  1 26  1  6  0  0  0
  3 27  1  6  0  0  0
 27 28  1  0  0  0  0
M  END
>  <Mol_ID> (349)
531

>  <Formula> (349)
C20H22O8

>  <MolWeight> (349)
390.38388

>  <Cat> (349)
S2390

>  <Name> (349)
Polydatin(Piceid)

>  <Synonyms> (349)
Piceid, 3,4,5-Tsg, 3,4,5-Trihydroxystilbene-3-beta-monoglucoside 

>  <Target> (349)
Phospholipase (e.g. PLA)

>  <Form> (349)
Free Base

>  <CAS> (349)
65914-17-2

>  <URL> (349)
http://www.selleckchem.com/products/Polydatin(Piceid).html

$$$$
AMG 458.cdx
csChFnd80/03062013462D

 40 44  0  0  0  0  0  0  0  0999 V2000
    2.9519    3.3541    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2430    4.7235    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6353    4.8698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2047    3.5909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1643    2.6541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5741    3.2998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9365    1.9475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5641    4.2897    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3062    5.7639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    5.4728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4326    7.8447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8020    8.1358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7388    7.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3353    6.0823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3107    1.2618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9164    3.9274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9063    4.9174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2586    4.5550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6210    3.2027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6310    2.2128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2787    2.5751    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9733    2.8404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9431    5.8102    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.3055    4.4579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3155    3.4680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9632    3.8303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6009    5.1826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2486    5.5450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8862    6.8972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8762    7.8872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2285    7.5249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5908    6.1726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5138    9.2395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5038   10.2294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6729    2.7847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5266    1.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9189    1.2460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3803    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1343    1.5387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  1  5  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  4  6  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  9 14  2  0  0  0  0
  2  9  1  0  0  0  0
  3 15  2  0  0  0  0
  5 16  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 17 22  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 24 33  2  0  0  0  0
 28 33  1  0  0  0  0
 23 27  1  0  0  0  0
 34 35  1  0  0  0  0
 31 34  1  0  0  0  0
 20 23  1  0  0  0  0
  8 17  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 37 40  1  0  0  0  0
  1 36  1  0  0  0  0
M  END
>  <Mol_ID> (350)
542

>  <Formula> (350)
C30H29N5O5

>  <MolWeight> (350)
539.58176

>  <Cat> (350)
S2747

>  <Name> (350)
AMG458

>  <Synonyms> (350)
N/A

>  <Target> (350)
c-Met

>  <Form> (350)
Free Base

>  <CAS> (350)
913376-83-7 

>  <URL> (350)
http://www.selleckchem.com/products/amg458.html

$$$$
Arry-380.cdx
csChFnd80/03062013462D

 41 46  0  0  0  0  0  0  0  0999 V2000
   10.5000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    3.6373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    3.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    7.2746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    7.2746    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2674    8.6061    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    9.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5326    8.6061    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6923    4.9961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7306    6.1287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7710    7.0655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9834    6.3655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2624    6.9349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4087    8.3273    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.2761    9.1502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4224   10.5425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7014   11.1119    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   16.1320   12.3909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2708    9.8329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9804   11.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  1 10  2  0  0  0  0
  5 10  1  0  0  0  0
  4 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 12 17  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 19 24  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 24 25  1  0  0  0  0
 19 27  2  0  0  0  0
 18 21  1  0  0  0  0
 15 18  1  0  0  0  0
 14 28  1  0  0  0  0
 11 12  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 29 33  1  0  0  0  0
 36 37  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  2  0  0  0  0
 38 41  1  0  0  0  0
 37 38  1  0  0  0  0
 35 36  1  0  0  0  0
 34 35  1  0  0  0  0
 33 34  1  0  0  0  0
  7 30  1  0  0  0  0
M  END
>  <Mol_ID> (351)
544

>  <Formula> (351)
C29H27N7O4S

>  <MolWeight> (351)
569.63418

>  <Cat> (351)
S2752

>  <Name> (351)
HER2 Inhibitor 1

>  <Synonyms> (351)
N/A

>  <Target> (351)
HER2, EGFR

>  <Form> (351)
Free Base

>  <CAS> (351)
937265-83-3

>  <URL> (351)
http://www.selleckchem.com/products/arry-380.html

$$$$
PHA-848125.cdx
csChFnd80/03062013462D

 34 38  0  0  0  0  0  0  0  0999 V2000
    4.8387   11.8793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8387   10.4793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0512    9.7793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2636   10.4793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2636   11.8793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0512   12.5793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6380   11.6369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7409   13.1907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6301    9.7815    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3422    8.4099    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7346    8.2635    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3040    9.5425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4084    7.3727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6691    9.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6559    8.8458    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0303   11.1807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6301   12.5771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4215   11.8793    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4210   10.4845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.7867    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.3912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.6912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.5912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.2912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.6912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1956    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3956    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6559    7.4458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  2  9  2  0  0  0  0
  3 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  4  1  0  0  0  0
 10 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
  1  2  1  0  0  0  0
  1 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19  9  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 21  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 27  1  0  0  0  0
 30 33  1  0  0  0  0
 15 34  1  0  0  0  0
M  END
>  <Mol_ID> (352)
545

>  <Formula> (352)
C25H32N8O

>  <MolWeight> (352)
460.57458

>  <Cat> (352)
S2751

>  <Name> (352)
PHA-848125

>  <Synonyms> (352)
N/A

>  <Target> (352)
CDK

>  <Form> (352)
Free Base

>  <CAS> (352)
802539-81-7

>  <URL> (352)
http://www.selleckchem.com/products/pha-848125.html

$$$$
PENETREX (enoxacin).cdx
csChFnd80/03062013462D

 23 25  0  0  0  0  0  0  0  0999 V2000
    3.6331    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.0976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.0976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.8951    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    4.1976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  7  1  0  0  0  0
  4 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16  5  1  0  0  0  0
  1 17  1  0  0  0  0
 16 18  2  0  0  0  0
 13 19  1  0  0  0  0
 19 20  1  0  0  0  0
 15 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
M  END
>  <Mol_ID> (353)
546

>  <Formula> (353)
C15H17FN4O3

>  <MolWeight> (353)
320.3188832

>  <Cat> (353)
S1756

>  <Name> (353)
Enoxacin (Penetrex)

>  <Synonyms> (353)
Almitil, Bactidan, Bactidron, Comprecin, Enoksetin, Enoxen, Enroxil, Enoxin, Enoxor, Flumark, Gyrami 

>  <Target> (353)
Topoisomerase

>  <Form> (353)
Free Base

>  <CAS> (353)
74011-58-8

>  <URL> (353)
http://www.selleckchem.com/products/Enoxacin(Penetrex).html

$$$$
AT13387.cdx
csChFnd80/03062013462D

 30 33  0  0  0  0  0  0  0  0999 V2000
   12.0414    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7414    0.1876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8185    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6414    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8185    0.2674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7414    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0414    3.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7414    5.0373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1414    5.0373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8414    3.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1414    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2414    3.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9414    5.0373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9414    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8414    6.2497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6414    3.8249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  3 11  1  0  0  0  0
  6 11  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 13 18  1  0  0  0  0
 16 19  1  0  0  0  0
 12 13  1  0  0  0  0
  8 12  1  0  0  0  0
  1  4  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 20 25  2  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 24 26  1  0  0  0  0
 23 29  1  0  0  0  0
 21 30  1  0  0  0  0
  1 20  1  0  0  0  0
M  END
>  <Mol_ID> (354)
548

>  <Formula> (354)
C24H31N3O3

>  <MolWeight> (354)
409.52124

>  <Cat> (354)
S1163

>  <Name> (354)
Onalespib (AT13387)

>  <Synonyms> (354)
N/A

>  <Target> (354)
HSP

>  <Form> (354)
Free Base

>  <CAS> (354)
912999-49-6

>  <URL> (354)
http://www.selleckchem.com/products/at13387.html

$$$$
AZ628.cdx
csChFnd80/03062013462D

 34 37  0  0  0  0  0  0  0  0999 V2000
    3.6220    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6220    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8344    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0469    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0469    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8344    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4138    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2056    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138    4.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1138    4.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2551    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4633    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2551    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6716    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8840    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0964    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0964    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8840    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6716    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8840    6.2927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3047    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0922    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3047    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5171    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5171    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3047    9.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0922    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7295    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9420    6.9903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9420    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7295    9.0903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7295    4.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1502    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  3  0  0  0  0
  5 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 19 21  1  0  0  0  0
 18 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
 25 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 26  1  0  0  0  0
 29 33  2  0  0  0  0
 30 34  1  0  0  0  0
M  END
>  <Mol_ID> (355)
549

>  <Formula> (355)
C27H25N5O2

>  <MolWeight> (355)
451.5197

>  <Cat> (355)
S2746

>  <Name> (355)
AZ628

>  <Synonyms> (355)
N/A

>  <Target> (355)
Raf 

>  <Form> (355)
Free Base

>  <CAS> (355)
878739-06-1

>  <URL> (355)
http://www.selleckchem.com/products/az628.html

$$$$
CHIR-98014.cdx
csChFnd80/03062013462D

 33 36  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    1.4000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    3.4951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    5.5951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    3.4976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5198    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7322    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7322    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5198    4.1976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9404    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9404    1.4000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   16.9404    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1529    2.1000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.6331    6.2927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4868    7.6850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1174    7.9761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4174    6.7637    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3541    5.7233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 19  1  0  0  0  0
 23 25  1  0  0  0  0
 22 26  1  0  0  0  0
 14 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 29  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
M  END
>  <Mol_ID> (356)
550

>  <Formula> (356)
C20H17Cl2N9O2

>  <MolWeight> (356)
486.31408

>  <Cat> (356)
S2745

>  <Name> (356)
CHIR-98014

>  <Synonyms> (356)
N/A

>  <Target> (356)
GSK-3

>  <Form> (356)
Free Base

>  <CAS> (356)
252935-94-7

>  <URL> (356)
http://www.selleckchem.com/products/chir-98014.html

$$$$
Ganetespib(STA-9090).cdx
csChFnd80/03062013462D

 27 30  0  0  0  0  0  0  0  0999 V2000
    8.2929    3.4617    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5840    2.0923    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3715    1.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3311    2.3291    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9005    3.6081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2252    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    1.4559    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3903    2.7874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5229    3.6103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6555    2.7874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0249    3.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9617    2.0380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5291    0.7066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1597    0.4155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2229    1.4559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.3233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2005    4.8205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9005    6.0330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2005    7.2454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8005    7.2454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1005    6.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8005    4.8205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7005    6.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0005    7.2454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0005    4.8205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1005    8.4578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3005    6.0330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  5  2  0  0  0  0
  3  6  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
  7 15  1  0  0  0  0
 10 15  2  0  0  0  0
  7 16  1  0  0  0  0
  4 12  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 17 22  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 21 23  1  0  0  0  0
 20 26  1  0  0  0  0
 18 27  1  0  0  0  0
  5 17  1  0  0  0  0
M  END
>  <Mol_ID> (357)
551

>  <Formula> (357)
C20H20N4O3

>  <MolWeight> (357)
364.3978

>  <Cat> (357)
S1159

>  <Name> (357)
Ganetespib (STA-9090)

>  <Synonyms> (357)
N/A 

>  <Target> (357)
HSP

>  <Form> (357)
Free Base

>  <CAS> (357)
888216-25-9

>  <URL> (357)
http://www.selleckchem.com/products/ganetespib-sta-9090.html

$$$$
GW788388(1).cdx
csChFnd80/03062013462D

 32 36  0  0  0  0  0  0  0  0999 V2000
    4.9937    3.1582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3631    2.8671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2999    3.9075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6693    3.6165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1019    2.2850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1651    1.2446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7957    1.5357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5610    4.4897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0569    2.1178    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9900    4.1948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3422    3.8325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7046    2.4802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7146    1.4902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3623    1.8526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.2049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4713    1.9939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4081    3.0343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7775    2.7432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2101    1.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2733    0.3714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9039    0.6624    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.6356    5.8531    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.6760    4.9163    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.1066    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7143    3.7836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4232    5.1531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8066    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2066    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9066    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2066    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8066    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1066    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  2  7  2  0  0  0  0
  1  8  2  0  0  0  0
  1  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 10 15  1  0  0  0  0
  9 12  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 16 21  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 22 26  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 27 32  2  0  0  0  0
 24 27  1  0  0  0  0
 18 25  1  0  0  0  0
  5 16  1  0  0  0  0
M  END
>  <Mol_ID> (358)
552

>  <Formula> (358)
C25H23N5O2

>  <MolWeight> (358)
425.48242

>  <Cat> (358)
S2750

>  <Name> (358)
GW788388

>  <Synonyms> (358)
N/A

>  <Target> (358)
TGF-beta/Smad

>  <Form> (358)
Free Base

>  <CAS> (358)
452342-67-5

>  <URL> (358)
http://www.selleckchem.com/products/gw788388.html

$$$$
Lapatinib freebase.cdx
csChFnd80/03062013462D

 40 44  0  0  0  0  0  0  0  0999 V2000
   10.0945    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0945    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3069    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5194    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5194    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3069    9.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7318    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9442    6.9903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.9442    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7318    9.0903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7318    4.8951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.9400    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9400    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1525    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3649    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3649    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1525    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5731    4.8951    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   18.5731    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.7856    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9980    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9980    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2104    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4229    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4229    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2104    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6311    2.7976    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.8863    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6073    6.8621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6705    5.8217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3705    4.6093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7399    4.9004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2830    5.9676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4630    4.8389    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0755    4.9847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2296    3.8752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8459    4.0530    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3080    5.3403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.9436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6917    5.1625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 16 18  1  0  0  0  0
 15 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 21  1  0  0  0  0
 25 27  1  0  0  0  0
  2 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 28  2  0  0  0  0
 30 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 37 40  2  0  0  0  0
M  END
>  <Mol_ID> (359)
553

>  <Formula> (359)
C29H26ClFN4O4S

>  <MolWeight> (359)
581.0575432

>  <Cat> (359)
S2111

>  <Name> (359)
Lapatinib

>  <Synonyms> (359)
N/A

>  <Target> (359)
EGFR, HER2

>  <Form> (359)
Free Base

>  <CAS> (359)
231277-92-2

>  <URL> (359)
http://www.selleckchem.com/products/lapatinib.html

$$$$
MK-8245.cdx
csChFnd80/03062013462D

 29 32  0  0  0  0  0  0  0  0999 V2000
    4.7312    1.9122    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3618    2.2033    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2155    3.5956    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4945    4.1650    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4312    3.1246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9900    1.6991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3214    1.2665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6276    3.0514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5236    4.4834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8930    4.1923    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0393    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7604    2.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8236    3.2710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2518    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4642    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6766    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6766    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4642    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2517    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8891    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1015    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1015    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3139    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5264    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5264    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3139    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7388    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.8891    2.8000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  1  5  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  2  7  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 10 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 15 20  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 22 27  2  0  0  0  0
 21 22  1  0  0  0  0
 26 28  1  0  0  0  0
 23 29  1  0  0  0  0
 18 21  1  0  0  0  0
 12 15  1  0  0  0  0
  5 14  1  0  0  0  0
M  END
>  <Mol_ID> (360)
554

>  <Formula> (360)
C17H16BrFN6O4

>  <MolWeight> (360)
467.2491432

>  <Cat> (360)
S1158

>  <Name> (360)
MK-8245

>  <Synonyms> (360)
N/A

>  <Target> (360)
Dehydrogenase

>  <Form> (360)
Free Base

>  <CAS> (360)
1030612-90-8

>  <URL> (360)
http://www.selleckchem.com/products/mk-8245.html

$$$$
NVP-BGT226.cdx
csChFnd80/03062013462D

 47 51  0  0  0  0  0  0  0  0999 V2000
   12.0829    7.9531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3829    9.1655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0829   10.3779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4829   10.3779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3829    6.7406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4829    7.9531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1829    9.1655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1829   11.5904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3829    4.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9523    3.0368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9906    4.1694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0829    5.5282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0538    5.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4864    6.5413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5496    7.5817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1802    7.2906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7476    5.9591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6844    4.9187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9822    8.9132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4149   10.2446    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.6508    9.3458    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.3137    8.4805    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2434    8.3310    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6761    9.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7393   10.7029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3699   10.4118    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9372    9.0803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8740    8.0399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3217    2.7457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  1  5  2  0  0  0  0
  1  6  1  0  0  0  0
  4  7  2  0  0  0  0
  4  8  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
  9 18  1  0  0  0  0
 13 18  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 11 20  1  0  0  0  0
 12 21  1  0  0  0  0
 19 22  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 23 28  2  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 25 29  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 33 38  1  0  0  0  0
 26 33  1  0  0  0  0
 21 23  1  0  0  0  0
 20 39  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 40 45  2  0  0  0  0
 46 47  1  0  0  0  0
 44 46  1  0  0  0  0
 15 41  1  0  0  0  0
M  END
>  <Mol_ID> (361)
555

>  <Formula> (361)
C32H29F3N6O6

>  <MolWeight> (361)
650.6044696

>  <Cat> (361)
S2749

>  <Name> (361)
NVP-BGT226

>  <Synonyms> (361)
N/A 

>  <Target> (361)
PI3K, mTOR

>  <Form> (361)
Maleate

>  <CAS> (361)
1245537-68-1

>  <URL> (361)
http://www.selleckchem.com/products/nvp-bgt226.html

$$$$
PA-824.cdx
csChFnd80/03062013462D

 25 27  0  0  0  0  0  0  0  0999 V2000
    5.4668    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2544    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2544    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4668    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6793    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6793    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9229    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9229    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8917    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1041    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3166    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3166    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5290    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7414    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7414    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5290    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9539    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1663    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8663    5.4124    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.3787    3.5000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.4663    2.9876    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    1.4000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0000    0.1876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6124    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  2  7  2  0  0  0  0
  3  9  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 12 17  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 15 18  1  0  0  0  0
 11 12  1  0  0  0  0
  5 10  1  6  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
  8 23  1  0  0  0  0
M  END
>  <Mol_ID> (362)
556

>  <Formula> (362)
C14H12F3N3O5

>  <MolWeight> (362)
359.2573896

>  <Cat> (362)
S1162

>  <Name> (362)
PA-824

>  <Synonyms> (362)
N/A

>  <Target> (362)
Antifection

>  <Form> (362)
Free Base

>  <CAS> (362)
187235-37-6

>  <URL> (362)
http://www.selleckchem.com/products/pa-824.html

$$$$
YM201636.cdx
csChFnd80/03062013462D

 35 40  0  0  0  0  0  0  0  0999 V2000
    3.5000   13.3368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000   12.1244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000   10.9119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000   10.9119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000   12.1244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000   13.3368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000   12.1244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000   13.3368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000   10.9119    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    9.6995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    8.4870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    7.2746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    7.2746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    8.4870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    9.6995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    6.0622    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    4.8497    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6368    2.5969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7694    4.5587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9157    3.1663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9020    5.3816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1810    4.8121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3273    3.4198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1947    2.5969    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    2.4249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   12.1244    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  2  7  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 10 15  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 16 21  2  0  0  0  0
 23 24  1  0  0  0  0
 22 24  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 23 25  2  0  0  0  0
 24 28  2  0  0  0  0
 18 23  1  0  0  0  0
 19 22  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 29 34  1  0  0  0  0
 20 31  1  0  0  0  0
 12 16  1  0  0  0  0
  9 10  1  0  0  0  0
  5 35  1  0  0  0  0
M  END
>  <Mol_ID> (363)
557

>  <Formula> (363)
C25H21N7O3

>  <MolWeight> (363)
467.47934

>  <Cat> (363)
S1219

>  <Name> (363)
YM201636

>  <Synonyms> (363)
N/A

>  <Target> (363)
PI3K 

>  <Form> (363)
Free Base

>  <CAS> (363)
371942-69-7

>  <URL> (363)
http://www.selleckchem.com/products/ym201636.html

$$$$
AG1024.cdx
csChFnd80/03062013462D

 18 18  0  0  0  0  0  0  0  0999 V2000
    2.4249    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.7124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.5124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.0124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1870    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.4124    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  1  4  3  0  0  0  0
  3  5  3  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
  7 12  2  0  0  0  0
 10 13  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 11 14  1  0  0  0  0
  9 18  1  0  0  0  0
  6  7  1  0  0  0  0
  2  6  2  0  0  0  0
M  END
>  <Mol_ID> (364)
558

>  <Formula> (364)
C14H13BrN2O

>  <MolWeight> (364)
305.16982

>  <Cat> (364)
S1234

>  <Name> (364)
AG-1024 

>  <Synonyms> (364)
N/A 

>  <Target> (364)
IGF-1R

>  <Form> (364)
Free Base

>  <CAS> (364)
65678-07-1

>  <URL> (364)
http://www.selleckchem.com/products/ag-1024-tyrphostin.html

$$$$
KW-2478.cdx
csChFnd80/03062013462D

 41 43  0  0  0  0  0  0  0  0999 V2000
    1.2082    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    8.3854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    8.3854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    6.9879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3158    4.8903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5282    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7406    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7406    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5282    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3158    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.0927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    2.7903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    0.6976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
  6 15  1  0  0  0  0
  2 16  1  0  0  0  0
  3 17  1  0  0  0  0
 17 18  1  0  0  0  0
 10 19  2  0  0  0  0
 13 20  1  0  0  0  0
 20 21  1  0  0  0  0
 12 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 25  1  0  0  0  0
  7 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 32 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
M  END
>  <Mol_ID> (365)
561

>  <Formula> (365)
C30H42N2O9

>  <MolWeight> (365)
574.66248

>  <Cat> (365)
S2685

>  <Name> (365)
KW-2478

>  <Synonyms> (365)
N/A

>  <Target> (365)
HSP

>  <Form> (365)
Free Base

>  <CAS> (365)
819812-04-9

>  <URL> (365)
http://www.selleckchem.com/products/kw-2478.html

$$$$
3-Methyladenine.cdx
csChFnd80/03062013462D

 11 12  0  0  0  0  0  0  0  0999 V2000
    3.7564    3.9278    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    1.6625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.5951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  1  9  1  0  0  0  0
  4  9  1  0  0  0  0
  8 10  1  0  0  0  0
  5 11  1  0  0  0  0
M  END
>  <Mol_ID> (366)
562

>  <Formula> (366)
C6H7N5

>  <MolWeight> (366)
149.15328

>  <Cat> (366)
S2767

>  <Name> (366)
3-Methyladenine (3-MA)

>  <Synonyms> (366)
3-MA

>  <Target> (366)
PI3K

>  <Form> (366)
Free Base

>  <CAS> (366)
5142-23-4

>  <URL> (366)
http://www.selleckchem.com/products/3-methyladenine.html

$$$$
ARQ-197.cdx
csChFnd80/03062013462D

 30 35  0  0  0  0  0  0  0  0999 V2000
    5.7430    7.3773    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6104    6.5544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0430    5.2229    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4430    5.2229    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8756    6.5544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2025    6.9855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2835    6.9855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2630    4.0942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6430    5.2229    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8430    5.2229    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9007    2.7419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0748    1.9794    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1628    2.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6611    4.1675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5456    2.6415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4266    3.7295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9249    5.0365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5422    5.2555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1388    3.9648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7388    3.9648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3062    2.6333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4388    1.8104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5714    2.6333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8020    5.0052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4326    4.7141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    2.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5744    0.9900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5644    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9167    0.3623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  5  6  2  0  0  0  0
  2  7  2  0  0  0  0
  4  8  1  0  0  0  0
  3  9  1  1  0  0  0
  4 10  1  6  0  0  0
  8 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  8  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 14  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 19  2  0  0  0  0
 20 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 21  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 22  1  0  0  0  0
 19  3  1  0  0  0  0
M  END
>  <Mol_ID> (367)
563

>  <Formula> (367)
C23H19N3O2

>  <MolWeight> (367)
369.41586

>  <Cat> (367)
S2753

>  <Name> (367)
ARQ 197 (Tivantinib)

>  <Synonyms> (367)
N/A 

>  <Target> (367)
c-Met

>  <Form> (367)
Free Base

>  <CAS> (367)
905854-02-6

>  <URL> (367)
http://www.selleckchem.com/products/arq-197.html

$$$$
BX-795.cdx
csChFnd80/03062013462D

 34 37  0  0  0  0  0  0  0  0999 V2000
    2.2157    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    2.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.2710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    4.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    4.1923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4904    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7028    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9152    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1277    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1277    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9152    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7028    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.3401    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5525    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7650    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3401    0.0000    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   17.9732    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1814    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.3896    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5979    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8768    2.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8136    3.2710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1136    4.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7442    4.1923    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   20.3896    0.7073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  1  6  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  9 14  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 16 21  2  0  0  0  0
 23 24  1  0  0  0  0
 22 23  1  0  0  0  0
 18 22  1  0  0  0  0
 19 25  1  0  0  0  0
 15 16  1  0  0  0  0
 11 15  1  0  0  0  0
  8  9  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 29  1  0  0  0  0
 28 34  2  0  0  0  0
M  END
>  <Mol_ID> (368)
564

>  <Formula> (368)
C23H26IN7O2S

>  <MolWeight> (368)
591.46771

>  <Cat> (368)
S1274

>  <Name> (368)
BX-795

>  <Synonyms> (368)
N/A

>  <Target> (368)
PDK-1, IKK

>  <Form> (368)
Free Base

>  <CAS> (368)
702675-74-9

>  <URL> (368)
http://www.selleckchem.com/products/bx-795.html

$$$$
BX-912.cdx
csChFnd80/03062013462D

 30 33  0  0  0  0  0  0  0  0999 V2000
    2.2157    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    2.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.2710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    4.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    4.1923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4904    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7028    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9152    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1277    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1277    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9152    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7028    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.3401    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5525    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7650    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1932    1.6290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4932    0.4166    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1237    0.7077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9774    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2564    2.6694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.3401    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  1  6  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  9 14  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 16 21  2  0  0  0  0
 23 24  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 25 29  1  0  0  0  0
 24 28  1  0  0  0  0
 22 23  1  0  0  0  0
 18 22  1  0  0  0  0
 19 30  1  0  0  0  0
 15 16  1  0  0  0  0
 11 15  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
>  <Mol_ID> (369)
565

>  <Formula> (369)
C20H23BrN8O

>  <MolWeight> (369)
471.35362

>  <Cat> (369)
S1275

>  <Name> (369)
BX-912

>  <Synonyms> (369)
N/A

>  <Target> (369)
PDK-1 

>  <Form> (369)
Free Base

>  <CAS> (369)
702674-56-4

>  <URL> (369)
http://www.selleckchem.com/products/bx-912.html

$$$$
CEP-18770.cdx
csChFnd80/03062013462D

 30 31  0  0  0  0  0  0  0  0999 V2000
    8.4870    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6995    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.0000    0.0000 B   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  6  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 12 13  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 14 19  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 20 25  2  0  0  0  0
 18 20  1  0  0  0  0
 12 14  1  0  0  0  0
 11 12  1  0  0  0  0
  8 11  1  6  0  0  0
  7 26  2  0  0  0  0
  9 27  1  6  0  0  0
  6  7  1  0  0  0  0
  1  6  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
  2 28  1  0  0  0  0
M  END
>  <Mol_ID> (370)
566

>  <Formula> (370)
C21H28BN3O5

>  <MolWeight> (370)
413.27512

>  <Cat> (370)
S1157

>  <Name> (370)
Delanzomib (CEP-18770)

>  <Synonyms> (370)
N/A

>  <Target> (370)
Proteasome

>  <Form> (370)
Free Base

>  <CAS> (370)
847499-27-8

>  <URL> (370)
http://www.selleckchem.com/products/cep-18770.html

$$$$
NVP-BVU972.cdx
csChFnd80/03062013462D

 26 30  0  0  0  0  0  0  0  0999 V2000
    3.4240    5.0721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    3.6721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6364    2.9721    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8488    3.6721    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8488    5.0721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6364    5.7721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1803    3.2395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0032    4.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1803    5.5047    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    2.9745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    3.5440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.5036    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    1.2911    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    1.5822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1325    0.0166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6114    1.9126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9761    1.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4087    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7781    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7149    1.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2823    2.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9129    2.6630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0843    0.7493    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.0211    1.7897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5885    3.1212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2191    3.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  2  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  2  0  0  0  0
 13 15  1  0  0  0  0
  7 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 21  1  0  0  0  0
M  END
>  <Mol_ID> (371)
567

>  <Formula> (371)
C20H16N6

>  <MolWeight> (371)
340.38124

>  <Cat> (371)
S2761

>  <Name> (371)
NVP-BVU972

>  <Synonyms> (371)
N/A

>  <Target> (371)
c-Met

>  <Form> (371)
Free Base

>  <CAS> (371)
1185763-69-2

>  <URL> (371)
http://www.selleckchem.com/products/nvp-bvu972.html

$$$$
PCI-34051.cdx
csChFnd80/03062013462D

 22 24  0  0  0  0  0  0  0  0999 V2000
    6.2694    1.9618    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4157    0.5694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1368    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    1.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    1.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.2528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    3.4653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    3.4653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    2.2528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    4.6777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    5.8901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    4.6777    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3098    2.8985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6413    2.4659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6817    3.4027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0132    2.9701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3042    1.6007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2638    0.6639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9324    1.0965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6357    1.1681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6761    2.1048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  1  9  1  0  0  0  0
  4  9  2  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  7 10  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 14 19  2  0  0  0  0
 20 21  1  0  0  0  0
 17 20  1  0  0  0  0
 13 14  1  0  0  0  0
  1 13  1  0  0  0  0
 12 22  1  0  0  0  0
M  END
>  <Mol_ID> (372)
568

>  <Formula> (372)
C17H16N2O3

>  <MolWeight> (372)
296.32054

>  <Cat> (372)
S2012

>  <Name> (372)
PCI-34051

>  <Synonyms> (372)
N/A

>  <Target> (372)
HDAC 

>  <Form> (372)
Free Base

>  <CAS> (372)
950762-95-5

>  <URL> (372)
http://www.selleckchem.com/products/pci-34051.html

$$$$
Dalcetrapib£¨JTT-705£©.cdx
csChFnd80/03062013462D

 27 28  0  0  0  0  0  0  0  0999 V2000
    2.3462    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3462    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5628    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7795    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7795    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5628    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5628    4.2098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9919    2.8073    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2044    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4168    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6292    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2044    0.7073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4168    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3504    4.9098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3504    6.3098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1380    4.2098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7140    7.6668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7206    8.6602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3636    8.2965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.9395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9934    5.9461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7384    6.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5907    7.2377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9787    7.0550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0549    8.5311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9072    9.6418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8310    8.1657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  9 12  2  0  0  0  0
 10 13  1  0  0  0  0
  7 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 15  1  0  0  0  0
 15 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 24 27  1  0  0  0  0
M  END
>  <Mol_ID> (373)
569

>  <Formula> (373)
C23H35NO2S

>  <MolWeight> (373)
389.5945

>  <Cat> (373)
S2772

>  <Name> (373)
Dalcetrapib£¨JTT-705£©

>  <Synonyms> (373)
N/A 

>  <Target> (373)
CETP 

>  <Form> (373)
Free Base

>  <CAS> (373)
211513-37-0

>  <URL> (373)
http://www.selleckchem.com/products/dalcetrapib-jtt-705.html

$$$$
RG108.cdx
csChFnd80/03062013462D

 26 29  0  0  0  0  0  0  0  0999 V2000
    5.9792    4.6632    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    3.9632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.3632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.0632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.3632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.9632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.2632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7563    5.7958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    4.6632    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7563    3.5306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1890    2.1991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1890    7.1273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6792    3.4508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6792    5.8757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0792    3.4508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9050    2.3142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2411    2.7484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2411    4.1532    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9050    4.5874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6129    0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6569    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9931    0.4341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2852    1.8083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0792    5.8757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9792    7.0881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2768    3.4466    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2  3  2  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  6  7  2  0  0  0  0
  6 10  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  1 13  1  0  0  0  0
  1 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 15  2  0  0  0  0
 16 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 17  1  0  0  0  0
 14 24  1  0  0  0  0
 14 25  2  0  0  0  0
  1 26  1  1  0  0  0
M  END
>  <Mol_ID> (374)
570

>  <Formula> (374)
C19H14N2O4

>  <MolWeight> (374)
334.32546

>  <Cat> (374)
S2821

>  <Name> (374)
RG108

>  <Synonyms> (374)
N/A 

>  <Target> (374)
Transferases

>  <Form> (374)
Free Base

>  <CAS> (374)
48208-26-0

>  <URL> (374)
http://www.selleckchem.com/products/rg108.html

$$$$
Canagliflozin.cdx
csChFnd80/03062013462D

 31 34  0  0  0  0  0  0  0  0999 V2000
    2.4165    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4165    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6289    1.3951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8413    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8413    3.4951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6289    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1698    3.6233    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.1066    4.6637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4066    5.8761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0372    5.5850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4941    4.5178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0636    3.2389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4559    3.0925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2788    4.2252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7094    5.5041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3170    5.6505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6663    4.0793    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  1  0  0  0
  3  8  1  1  0  0  0
  5  9  1  1  0  0  0
  2 10  1  6  0  0  0
  4 11  1  6  0  0  0
  7 12  1  0  0  0  0
  9 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17  9  1  0  0  0  0
 15 18  1  0  0  0  0
 14 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 20  2  0  0  0  0
 22 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 25  1  0  0  0  0
 28 31  1  0  0  0  0
M  END
>  <Mol_ID> (375)
572

>  <Formula> (375)
C24H25FO5S

>  <MolWeight> (375)
444.5157032

>  <Cat> (375)
S2760

>  <Name> (375)
Canagliflozin

>  <Synonyms> (375)
N/A

>  <Target> (375)
SGLT 

>  <Form> (375)
Free Base

>  <CAS> (375)
842133-18-0

>  <URL> (375)
http://www.selleckchem.com/products/canagliflozin.html

$$$$
CUDC-907.cdx
csChFnd80/03062013462D

 36 40  0  0  0  0  0  0  0  0999 V2000
    4.1879    2.4696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5879    2.4696    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2879    3.6821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5879    4.8945    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1879    4.8945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4878    3.6821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0927    3.6821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3951    4.8903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3951    2.4738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6830    3.6821    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3806    2.4738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3806    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7757    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5986    3.7577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9301    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9301    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5986    6.0229    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.1425    3.4903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.3550    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3550    5.5903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1425    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1425    7.6854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5632    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5632    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7756    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9880    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9880    3.4927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.7756    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1963    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1963    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3550    8.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3550    9.7854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1425   10.4854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9301    9.7854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9301    8.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  3 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 13  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
 21 22  1  0  0  0  0
 19 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 22 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 22  1  0  0  0  0
  8 36  1  0  0  0  0
M  END
>  <Mol_ID> (376)
573

>  <Formula> (376)
C23H24N8O4S

>  <MolWeight> (376)
508.55286

>  <Cat> (376)
S2759

>  <Name> (376)
CUDC-907

>  <Synonyms> (376)
N/A

>  <Target> (376)
HDAC, PI3K

>  <Form> (376)
Free Base

>  <CAS> (376)
1339928-25-4

>  <URL> (376)
http://www.selleckchem.com/products/cudc-907.html

$$$$

csChFnd80/03062013462D

 41 43  0  0  0  0  0  0  0  0999 V2000
    3.6373   11.6368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   10.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.5368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.8368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.5368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.8368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.5368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   11.6368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   10.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   11.6368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.8368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2085    7.4444    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5779    7.1533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    8.3658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3411    9.4062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    5.9409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6779    5.9409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3779    7.1533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6779    8.3658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7779    7.1533    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4779    8.3658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8779    8.3658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5779    7.1533    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.8779    5.9409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4779    5.9409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9779    7.1533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.4368    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.4368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1690    8.3196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3805    9.0191    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.5921    8.3196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8037    9.0191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5921    6.9206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3805   10.4181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1690    3.5596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3805    4.2591    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.5921    3.5596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8037    4.2591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5921    2.1606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3805    5.6581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  1 10  1  0  0  0  0
  5 10  2  0  0  0  0
  2 11  2  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 12 16  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 15 20  2  0  0  0  0
 14 17  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 21 26  1  0  0  0  0
 24 27  1  0  0  0  0
 19 21  1  0  0  0  0
  3 12  1  0  0  0  0
  6 28  1  0  0  0  0
  4 29  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
 31 35  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  2  0  0  0  0
 37 41  1  0  0  0  0
M  END
>  <Mol_ID> (377)
574

>  <Formula> (377)
C27H33FN6O7

>  <MolWeight> (377)
572.5853232

>  <Cat> (377)
S2769

>  <Name> (377)
Dovitinib Dilactic acid (TKI258 Dilactic aci

>  <Synonyms> (377)
CHIR-258 Dilactic acid 

>  <Target> (377)
Flt, FGFR, PDGFR, VEGFR, c-Kit

>  <Form> (377)
Dilactic Acid 

>  <CAS> (377)
852433-84-2

>  <URL> (377)
http://www.selleckchem.com/products/dovitinib.html

$$$$
AST-1306.cdx
csChFnd80/03062013462D

 43 46  0  0  0  0  0  0  0  0999 V2000
   16.8000   12.2776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5000   13.4901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8000   14.7025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5000   11.0652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4000   12.2776    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6000    7.4279    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2000    7.4279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    8.6403    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2000    9.8528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6000    9.8528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3000   11.0652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7000   11.0652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4000    9.8528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7000    8.6403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3000    8.6403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000   11.0652    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000   11.0652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    9.8528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    9.8528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000   11.0652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000   12.2776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000   12.2776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000   11.0652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000   12.2776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000   12.2776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000   11.0652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000   11.0652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   12.2776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000   13.4901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000   13.4901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.8528    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    8.6403    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.6422    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6422    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8547    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0671    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0671    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8547    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8547    5.5903    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.6464    6.2878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0629    6.2878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8547    6.9854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8547    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
  6 15  2  0  0  0  0
 10 15  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 17 22  2  0  0  0  0
 23 24  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 25 30  2  0  0  0  0
 27 31  1  0  0  0  0
 24 25  1  0  0  0  0
 20 23  1  0  0  0  0
 19 32  1  0  0  0  0
 16 17  1  0  0  0  0
  9 16  1  0  0  0  0
  5 12  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 33  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  2  0  0  0  0
 39 42  2  0  0  0  0
 35 43  1  0  0  0  0
M  END
>  <Mol_ID> (378)
575

>  <Formula> (378)
C31H26ClFN4O5S

>  <MolWeight> (378)
621.0783432

>  <Cat> (378)
S2185

>  <Name> (378)
AST-1306

>  <Synonyms> (378)
N/A

>  <Target> (378)
EGFR

>  <Form> (378)
Mesylate

>  <CAS> (378)
1050500-29-2

>  <URL> (378)
http://www.selleckchem.com/products/ast-1306.html

$$$$
BMS265246.cdx
csChFnd80/03062013462D

 25 27  0  0  0  0  0  0  0  0999 V2000
    5.7917    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4290    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4290    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6414    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    4.2000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  3  8  2  0  0  0  0
  6  9  1  0  0  0  0
  8 10  1  0  0  0  0
  4 11  1  0  0  0  0
  1  3  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 12 17  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 12 19  1  0  0  0  0
 13 20  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 21 22  1  0  0  0  0
 14 21  1  0  0  0  0
  1 15  1  0  0  0  0
M  END
>  <Mol_ID> (379)
576

>  <Formula> (379)
C18H17F2N3O2

>  <MolWeight> (379)
345.3432864

>  <Cat> (379)
S2014

>  <Name> (379)
BMS-265246

>  <Synonyms> (379)
 N/A  

>  <Target> (379)
CDK

>  <Form> (379)
Free Base

>  <CAS> (379)
582315-72-8

>  <URL> (379)
http://www.selleckchem.com/products/bms-265246.html

$$$$
SB505124.cdx
csChFnd80/03062013462D

 25 28  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1203    2.2281    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0571    3.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3571    4.4810    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9877    4.1899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9509    5.1234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4446    3.1227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0120    1.8482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2646    4.2514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8771    4.3972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2420    6.4928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2015    7.4296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8701    6.9970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5790    5.6276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6194    4.6908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2015    8.8296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8701    9.2622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0472    8.1296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12  8  2  0  0  0  0
 12 13  1  0  0  0  0
 10 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 13 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 13  1  0  0  0  0
 19 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 20  1  0  0  0  0
M  END
>  <Mol_ID> (380)
578

>  <Formula> (380)
C20H21N3O2

>  <MolWeight> (380)
335.39964

>  <Cat> (380)
S2186

>  <Name> (380)
SB-505124

>  <Synonyms> (380)
N/A 

>  <Target> (380)
TGF-beta/Smad 

>  <Form> (380)
Free Base

>  <CAS> (380)
694433-59-5

>  <URL> (380)
http://www.selleckchem.com/products/sb-505124.html

$$$$
MK-2461.cdx
csChFnd80/03062013462D

 35 39  0  0  0  0  0  0  0  0999 V2000
    7.2363   10.0424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2363    8.6424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3309    7.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6958    8.0811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3032    9.3424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6958   10.6038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3309   10.9153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0239   10.7424    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8115   10.0424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8115    8.6424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0239    7.9424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4845    6.9243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8805    7.0290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4880    8.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6993    9.4471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0205    6.4094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6032    7.9449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3243    8.5143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3875    7.4739    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0875    6.2615    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4569    6.5525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.6197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6665    5.8762    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.0577    5.9805    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.8436    4.8278    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.6630    7.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7761    5.9805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2383    3.5708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2348    4.9320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0242    2.4181    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.4167    1.1567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2054    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6015    0.1046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2089    1.3660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4203    2.5227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  1  1  0  0  0  0
  1  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  2  1  0  0  0  0
  4 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15  5  1  0  0  0  0
  3 16  2  0  0  0  0
 10 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 17  1  0  0  0  0
 19 22  1  0  0  0  0
 13 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 24 27  2  0  0  0  0
 25 28  1  0  0  0  0
 25 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  6  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 30  1  0  0  0  0
M  END
>  <Mol_ID> (381)
579

>  <Formula> (381)
C24H25N5O5S

>  <MolWeight> (381)
495.5508

>  <Cat> (381)
S2774

>  <Name> (381)
MK-2461

>  <Synonyms> (381)
N/A 

>  <Target> (381)
c-Met, FGFR, PDGFR

>  <Form> (381)
Free Base

>  <CAS> (381)
917879-39-1

>  <URL> (381)
http://www.selleckchem.com/products/mk-2461.html

$$$$
Nocodazole.cdx
csChFnd80/03062013462D

 21 23  0  0  0  0  0  0  0  0999 V2000
   10.5240    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3116    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5240    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7365    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0992    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9528    3.4923    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5834    3.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8834    2.5710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8202    1.5306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8834    4.9958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4834    4.9958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7834    3.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4834    2.5710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3834    3.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6834    4.9958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6834    2.5710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2528    1.2920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.3552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2911    2.4246    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.7365    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
  8 13  2  0  0  0  0
  7 10  2  0  0  0  0
 14 15  2  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 16 20  1  0  0  0  0
 14 16  1  0  0  0  0
 12 14  1  0  0  0  0
  2  5  1  0  0  0  0
  4 21  1  0  0  0  0
M  END
>  <Mol_ID> (382)
580

>  <Formula> (382)
C14H11N3O3S

>  <MolWeight> (382)
301.32044

>  <Cat> (382)
S2775

>  <Name> (382)
Nocodazole

>  <Synonyms> (382)
N/A 

>  <Target> (382)
Microtubule Associated

>  <Form> (382)
Free Base

>  <CAS> (382)
31430-18-9

>  <URL> (382)
http://www.selleckchem.com/products/nocodazole.html

$$$$
CPI-613.cdx
csChFnd80/03062013462D

 26 27  0  0  0  0  0  0  0  0999 V2000
    1.6188    5.0421    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0188    5.0421    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4514    6.3736    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.3188    7.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1862    6.3736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6289    4.0522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9523    4.0054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9899    2.7046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5212    2.6785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3623    0.3623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7146    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7046    0.9899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3422    2.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5212    1.2785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7337    0.5785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9461    1.2785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9461    2.6785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7337    3.3785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7783    6.8047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8151    5.8712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1419    6.3023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1787    5.3688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5056    5.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5424    4.8664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7957    7.1646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  8  1  0  0  0  0
  9 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19  9  1  0  0  0  0
  3 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
M  END
>  <Mol_ID> (383)
581

>  <Formula> (383)
C22H28O2S2

>  <MolWeight> (383)
388.58652

>  <Cat> (383)
S2776

>  <Name> (383)
CPI-613

>  <Synonyms> (383)
N/A

>  <Target> (383)
Dehydrogenase 

>  <Form> (383)
Free Base

>  <CAS> (383)
95809-78-2

>  <URL> (383)
http://www.selleckchem.com/products/cpi-613.html

$$$$
PF-5274857.cdx
csChFnd80/03062013462D

 29 31  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.8830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.2830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.9830    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.2830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.9806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    6.2806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    6.9806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    8.3806    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    9.0806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    8.3806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    6.2830    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    9.0781    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.8830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    4.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    4.8830    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    6.2830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    6.9830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    4.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    4.8830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    2.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    0.6976    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 11 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 15  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 26 29  2  0  0  0  0
M  END
>  <Mol_ID> (384)
582

>  <Formula> (384)
C20H25ClN4O3S

>  <MolWeight> (384)
436.9555

>  <Cat> (384)
S2777

>  <Name> (384)
PF-5274857

>  <Synonyms> (384)
N/A 

>  <Target> (384)
Smoothened 

>  <Form> (384)
Free Base

>  <CAS> (384)
1373615-35-0

>  <URL> (384)
http://www.selleckchem.com/products/pf-5274857.html

$$$$
GW842166x.cdx
csChFnd80/03062013462D

 29 31  0  0  0  0  0  0  0  0999 V2000
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9995    5.4124    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.9000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.3995    2.9876    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  7  8  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 11 16  1  0  0  0  0
 10 13  1  0  0  0  0
  9 10  1  0  0  0  0
  7  9  1  0  0  0  0
  4  7  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
  3 17  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 22 27  2  0  0  0  0
 21 22  1  0  0  0  0
 25 28  1  0  0  0  0
 23 29  1  0  0  0  0
  1 21  1  0  0  0  0
M  END
>  <Mol_ID> (385)
583

>  <Formula> (385)
C18H17Cl2F3N4O2

>  <MolWeight> (385)
449.2543896

>  <Cat> (385)
S2778

>  <Name> (385)
GW-842166X

>  <Synonyms> (385)
N/A

>  <Target> (385)
Cannabinoid Receptor

>  <Form> (385)
Free Base

>  <CAS> (385)
666260-75-9

>  <URL> (385)
http://www.selleckchem.com/products/gw-842166x.html

$$$$
M344.cdx
csChFnd80/03062013462D

 22 22  0  0  0  0  0  0  0  0999 V2000
    2.4249    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3452    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5577    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7701    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9825    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7701    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1950    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
M  END
>  <Mol_ID> (386)
584

>  <Formula> (386)
C16H25N3O3

>  <MolWeight> (386)
307.388

>  <Cat> (386)
S2779

>  <Name> (386)
M344

>  <Synonyms> (386)
N/A 

>  <Target> (386)
HDAC

>  <Form> (386)
Free Base

>  <CAS> (386)
251456-60-7 

>  <URL> (386)
http://www.selleckchem.com/products/m344.html

$$$$
RITA (NSC 652287).cdx
csChFnd80/03062013462D

 19 21  0  0  0  0  0  0  0  0999 V2000
    6.5024    2.0738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3698    2.8967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8024    4.2282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2024    4.2282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6350    2.8967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2057    1.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7730    2.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9057    3.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0383    2.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6057    1.1326    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3828    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.2190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2317    2.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7991    1.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3991    1.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9665    2.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0991    3.2870    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.5632    2.8967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6036    1.9599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  1  5  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  6 10  1  0  0  0  0
 11 12  1  0  0  0  0
  6 11  1  0  0  0  0
  2  9  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 13 17  1  0  0  0  0
 18 19  1  0  0  0  0
 13 18  1  0  0  0  0
  5 16  1  0  0  0  0
M  END
>  <Mol_ID> (387)
585

>  <Formula> (387)
C14H12O3S2

>  <MolWeight> (387)
292.37328

>  <Cat> (387)
S2781

>  <Name> (387)
RITA (NSC 652287)

>  <Synonyms> (387)
SOS BISMETHANOL

>  <Target> (387)
p53

>  <Form> (387)
Free Base

>  <CAS> (387)
213261-59-7

>  <URL> (387)
http://www.selleckchem.com/products/rita-nsc-652287.html

$$$$
AZD2014.cdx
csChFnd80/03062013462D

 34 38  0  0  0  0  0  0  0  0999 V2000
    7.2578    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    2.0976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    2.0976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    4.1976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    0.7000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.5282    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7406    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7406    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5282    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    6.2927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    6.9927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1075    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    9.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 11  1  0  0  0  0
  2 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
 19 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 23 26  2  0  0  0  0
 10 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 27  1  0  0  0  0
 28 33  1  6  0  0  0
 12 34  1  6  0  0  0
M  END
>  <Mol_ID> (388)
586

>  <Formula> (388)
C25H30N6O3

>  <MolWeight> (388)
462.5441

>  <Cat> (388)
S2783

>  <Name> (388)
Vistusertib (AZD2014)

>  <Synonyms> (388)
N/A 

>  <Target> (388)
mTOR

>  <Form> (388)
Free Base

>  <CAS> (388)
1009298-59-2

>  <URL> (388)
http://www.selleckchem.com/products/azd2014.html

$$$$
TAK-285.cdx
csChFnd80/03062013462D

 38 41  0  0  0  0  0  0  0  0999 V2000
    8.4887    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4887    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7011    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9135    4.8927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9135    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7011    6.9927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1572    6.7253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3343    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1572    4.4601    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7011    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7261    3.1332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9093    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3481    2.9150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8481    1.6125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4702    1.3943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9702    0.0918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5922    2.4785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.2708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6684    0.9411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3362    3.3445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9093    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1218    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3342    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3342    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1218    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5424    2.7976    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   14.5424    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7507    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9631    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1755    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1755    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9631    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7507    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9631    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5680    4.1951    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.3582    4.1951    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.9631    5.5903    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  2  1  0  0  0  0
  3 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 12 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 12  1  0  0  0  0
 25 27  1  0  0  0  0
 24 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 29  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 35 38  1  0  0  0  0
M  END
>  <Mol_ID> (389)
587

>  <Formula> (389)
C26H25ClF3N5O3

>  <MolWeight> (389)
547.9566096

>  <Cat> (389)
S2784

>  <Name> (389)
TAK-285

>  <Synonyms> (389)
N/A

>  <Target> (389)
EGFR, HER2

>  <Form> (389)
Free Base

>  <CAS> (389)
871026-44-7

>  <URL> (389)
http://www.selleckchem.com/products/tak-285.html

$$$$
A-803467.cdx
csChFnd80/03062013462D

 25 27  0  0  0  0  0  0  0  0999 V2000
    6.1287    2.2528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3655    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9961    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4578    1.3588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2807    0.2262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9595    2.6658    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3423    2.8848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8440    4.1918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2268    4.4108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1078    3.3228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6061    2.0158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2233    1.7968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4872    0.9278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8699    1.1468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7285    5.7178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1113    5.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.4834    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  1  5  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  2  6  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  9 14  2  0  0  0  0
 15 16  1  0  0  0  0
 13 15  1  0  0  0  0
 17 18  1  0  0  0  0
 11 17  1  0  0  0  0
  8  9  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 19 24  2  0  0  0  0
 22 25  1  0  0  0  0
  5 19  1  0  0  0  0
M  END
>  <Mol_ID> (390)
588

>  <Formula> (390)
C19H16ClNO4

>  <MolWeight> (390)
357.78764

>  <Cat> (390)
S2785

>  <Name> (390)
A-803467

>  <Synonyms> (390)
N/A 

>  <Target> (390)
Sodium Channel 

>  <Form> (390)
Free Base

>  <CAS> (390)
944261-79-4

>  <URL> (390)
http://www.selleckchem.com/products/a-803467.html

$$$$
CP-690550.cdx
csChFnd80/03062013462D

 23 25  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.2927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    3.4951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 10  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
 17 18  1  6  0  0  0
 14 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  3  0  0  0  0
M  END
>  <Mol_ID> (391)
590

>  <Formula> (391)
C16H20N6O

>  <MolWeight> (391)
312.3696

>  <Cat> (391)
S2789

>  <Name> (391)
Tofacitinib (CP-690550, Tasocitinib)

>  <Synonyms> (391)
Tasocitinib 

>  <Target> (391)
JAK

>  <Form> (391)
Free Base

>  <CAS> (391)
477600-75-2

>  <URL> (391)
http://www.selleckchem.com/products/tofacitinib-cp-690550.html

$$$$
Istradefylline (KW-6002).cdx
csChFnd80/03062013462D

 28 30  0  0  0  0  0  0  0  0999 V2000
    9.3416    1.5320    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4606    2.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2231    3.7941    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5754    3.4317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7495    4.1942    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9969    3.5587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0702    2.1606    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8960    1.3981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6486    2.0337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1711    4.3212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9693    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9793    0.1797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6762    5.5923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8504    6.3548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3176    1.5250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4917    2.2875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0625    2.5467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    3.7208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    3.7208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.5084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    2.5084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.7208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    4.9333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    4.9333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    3.7208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.2960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    1.2960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  1  9  1  0  0  0  0
  4  9  2  0  0  0  0
  6 10  2  0  0  0  0
  8 11  2  0  0  0  0
  1 12  1  0  0  0  0
 13 14  1  0  0  0  0
  5 13  1  0  0  0  0
 15 16  1  0  0  0  0
  7 15  1  0  0  0  0
 17 18  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 19 24  2  0  0  0  0
 25 26  1  0  0  0  0
 22 25  1  0  0  0  0
 27 28  1  0  0  0  0
 21 27  1  0  0  0  0
 18 19  1  0  0  0  0
  2 17  1  0  0  0  0
M  END
>  <Mol_ID> (392)
591

>  <Formula> (392)
C20H24N4O4

>  <MolWeight> (392)
384.42896

>  <Cat> (392)
S2790

>  <Name> (392)
Istradefylline (KW-6002)

>  <Synonyms> (392)
N/A

>  <Target> (392)
Adenosine Receptor

>  <Form> (392)
Free Base

>  <CAS> (392)
155270-99-8

>  <URL> (392)
http://www.selleckchem.com/products/istradefylline-kw-6002.html

$$$$
Torcetrapib.cdx
csChFnd80/03062013462D

 41 43  0  0  0  0  0  0  0  0999 V2000
    4.8582    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0748    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2915    2.8024    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2915    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0748    4.9098    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6415    4.9098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2073    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3073    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6073    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0748    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2873    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8624    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4997    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7122    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5039    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0748    6.3097    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7164    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8624    7.0098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8624    8.4097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6500    6.3097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4375    7.0098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2873    7.0098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2873    8.4146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5039    9.1171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5039   10.5219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2873   11.2244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706   10.5219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    9.1171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7164   11.2219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7164   12.6219    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.9288   10.5219    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.9288   11.9219    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582   11.2219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582   12.6219    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458   10.5219    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706   11.9219    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  2  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
  3 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
  4 20  1  1  0  0  0
  6 21  1  1  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 21 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 28  1  0  0  0  0
 30 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 34 37  1  0  0  0  0
 32 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 38 41  1  0  0  0  0
M  END
>  <Mol_ID> (393)
592

>  <Formula> (393)
C26H25F9N2O4

>  <MolWeight> (393)
600.4733288

>  <Cat> (393)
S2792

>  <Name> (393)
Torcetrapib (CP-529414)

>  <Synonyms> (393)
N/A 

>  <Target> (393)
CETP

>  <Form> (393)
Free Base

>  <CAS> (393)
262352-17-0

>  <URL> (393)
http://www.selleckchem.com/products/torcetrapib-cp-529414.html

$$$$
WP1066.cdx
csChFnd80/03062013462D

 22 23  0  0  0  0  0  0  0  0999 V2000
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    3.5000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
  6  7  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
  8 13  2  0  0  0  0
  6  8  1  0  0  0  0
  5  6  1  0  0  0  0
 14 15  3  0  0  0  0
  2 14  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 16 21  2  0  0  0  0
 20 22  1  0  0  0  0
  3 16  1  0  0  0  0
M  END
>  <Mol_ID> (394)
593

>  <Formula> (394)
C17H14BrN3O

>  <MolWeight> (394)
356.21656

>  <Cat> (394)
S2796

>  <Name> (394)
WP1066

>  <Synonyms> (394)
N/A

>  <Target> (394)
JAK 

>  <Form> (394)
Free Base

>  <CAS> (394)
857064-38-1

>  <URL> (394)
http://www.selleckchem.com/products/wp1066.html

$$$$
Ciclopirox ethanolamine.cdx
csChFnd80/03062013462D

 19 19  0  0  0  0  0  0  0  0999 V2000
    1.2082    5.9439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.5439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    3.8439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.5439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.9439    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.6439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.8463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.4463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    1.7463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.4463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    3.8463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.5463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.8463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.6415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    8.0390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6197    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8322    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0404    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2486    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  7  1  0  0  0  0
  2 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6 15  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Mol_ID> (395)
594

>  <Formula> (395)
C14H24N2O3

>  <MolWeight> (395)
268.35196

>  <Cat> (395)
S3019

>  <Name> (395)
Ciclopirox ethanolamine

>  <Synonyms> (395)
N/A

>  <Target> (395)
ATPase

>  <Form> (395)
Ethanolamine

>  <CAS> (395)
41621-49-2

>  <URL> (395)
http://www.selleckchem.com/products/ciclopirox-ethanolamine.html

$$$$
Rimonabant.cdx
csChFnd80/03062013462D

 30 33  0  0  0  0  0  0  0  0999 V2000
    8.4544    3.2916    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1229    2.8590    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    3.9916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1229    5.1242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4544    4.6916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    3.9916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    5.2040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.7792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    2.7792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.5667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    1.5667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    3.9916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.9916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6903    6.4557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5870    2.4687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4407    1.0764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5733    0.2535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8522    0.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9986    2.2152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8660    3.0381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9849    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.1617    0.5069    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.5870    5.5145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4407    6.9068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5733    7.7297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8522    7.1603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9986    5.7680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8660    4.9451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9849    7.9832    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  1  5  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  3  6  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  9 14  1  0  0  0  0
  8  9  1  0  0  0  0
  4 15  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 16 21  2  0  0  0  0
 19 22  1  0  0  0  0
 17 23  1  0  0  0  0
  1 16  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 24 29  2  0  0  0  0
 27 30  1  0  0  0  0
  5 24  1  0  0  0  0
M  END
>  <Mol_ID> (396)
595

>  <Formula> (396)
C22H21Cl3N4O

>  <MolWeight> (396)
463.78734

>  <Cat> (396)
S3021

>  <Name> (396)
Rimonabant (SR141716)

>  <Synonyms> (396)
N/A 

>  <Target> (396)
Cannabinoid Receptor 

>  <Form> (396)
Free Base

>  <CAS> (396)
168273-06-1

>  <URL> (396)
http://www.selleckchem.com/products/rimonabant-sr141716.html

$$$$
Cabazitaxel.cdx
csChFnd80/03062013462D

 62 67  0  0  0  0  0  0  0  0999 V2000
   14.5113    9.8427    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5113    8.4427    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.7238    7.7427    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.9362    8.4427    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.9362    9.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7238   10.5427    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.2989   10.5427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0865    9.8427    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.0865    8.4427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2989    7.7427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4238    6.5303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6362    7.2303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8740    7.7427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8740    6.3427    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.0865    5.6427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2989    6.3427    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.6512    5.9804    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.7238   11.9427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0761   12.3051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7238    9.1427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2989   11.9379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8782   10.5403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8782   11.9403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2885    8.8051    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1925    4.3580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4050    5.0580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1925    2.9628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2113    7.2303    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0363    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2487    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4569    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4569    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6694    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8818    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8818    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6694    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9366    4.9904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6613    9.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0865    7.0427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8841    8.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6658    5.6452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4576    6.3427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2494    5.6452    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4576    7.7379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    6.3427    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2494    4.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8329    5.6452    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    7.7379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    8.4379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    9.8379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411   10.5379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8287    9.8379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8287    8.4379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    6.3427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    5.6452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    7.7379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.3427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9487    4.0100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9843    5.0556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    7.7379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    7.0403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  3 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  4  1  0  0  0  0
  9 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 10  1  0  0  0  0
 16 17  1  0  0  0  0
  2 17  1  0  0  0  0
  6 18  1  1  0  0  0
 18 19  1  0  0  0  0
  1 20  1  1  0  0  0
  7 21  2  0  0  0  0
  8 22  1  1  0  0  0
 22 23  1  0  0  0  0
  4 24  1  6  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
  2 28  1  6  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 31  1  0  0  0  0
 16 37  1  1  0  0  0
 10 38  1  0  0  0  0
 10 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  6  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  2  0  0  0  0
 43 45  1  0  0  0  0
 43 46  1  6  0  0  0
 45 47  1  0  0  0  0
 45 48  1  1  0  0  0
 48 49  2  0  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 51 52  1  0  0  0  0
 52 53  2  0  0  0  0
 53 48  1  0  0  0  0
 47 54  1  0  0  0  0
 54 55  1  0  0  0  0
 54 56  2  0  0  0  0
 55 57  1  0  0  0  0
 57 58  1  0  0  0  0
 30 59  1  0  0  0  0
 17 59  1  6  0  0  0
 25 60  1  0  0  0  0
  3 60  1  6  0  0  0
 57 61  1  0  0  0  0
 57 62  1  0  0  0  0
M  END
>  <Mol_ID> (397)
596

>  <Formula> (397)
C45H57NO14

>  <MolWeight> (397)
835.93238

>  <Cat> (397)
S3022

>  <Name> (397)
Cabazitaxel (Jevtana)

>  <Synonyms> (397)
XRP-6258 

>  <Target> (397)
Microtubule Associated

>  <Form> (397)
Free Base

>  <CAS> (397)
183133-96-2

>  <URL> (397)
http://www.selleckchem.com/products/cabazitaxel-jevtana.html

$$$$
Piceatannol.cdx
csChFnd80/03062013462D

 18 19  0  0  0  0  0  0  0  0999 V2000
    9.1000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.0622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  9 10  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 11 16  2  0  0  0  0
 15 17  1  0  0  0  0
 13 18  1  0  0  0  0
 10 11  1  0  0  0  0
  4  9  1  0  0  0  0
M  END
>  <Mol_ID> (398)
600

>  <Formula> (398)
C14H12O4

>  <MolWeight> (398)
244.24268

>  <Cat> (398)
S3026

>  <Name> (398)
Piceatannol

>  <Synonyms> (398)
N/A 

>  <Target> (398)
Others

>  <Form> (398)
Free Base

>  <CAS> (398)
10083-24-6

>  <URL> (398)
http://www.selleckchem.com/products/piceatannol.html

$$$$
Sotrastaurin£¨AEB071£©.cdx
csChFnd80/03062013462D

 33 38  0  0  0  0  0  0  0  0999 V2000
    0.0000    6.0351    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    4.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    5.1138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    6.5061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    7.0755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1306    3.5437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6457    8.4449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    8.6061    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    7.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    6.5061    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    7.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    8.6061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    9.3061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157   10.7061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282   11.4061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406   10.7061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    9.3061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    6.5061    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    7.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4904    6.5061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4904    5.1061    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    4.4061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    5.1061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7028    4.4061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1792    3.2556    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4792    4.4681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1098    4.1770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9635    2.7847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8308    1.9618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9772    0.5694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2562    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3888    0.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2424    2.2152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  2  0  0  0  0
  5  7  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
  8 17  2  0  0  0  0
 12 17  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 18 23  1  0  0  0  0
 21 24  1  0  0  0  0
  9 18  1  0  0  0  0
  4 11  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 25 33  1  0  0  0  0
 28 33  2  0  0  0  0
  3 27  1  0  0  0  0
M  END
>  <Mol_ID> (399)
601

>  <Formula> (399)
C25H22N6O2

>  <MolWeight> (399)
438.48118

>  <Cat> (399)
S2791

>  <Name> (399)
Sotrastaurin (AEB071)

>  <Synonyms> (399)
N/A 

>  <Target> (399)
PKC 

>  <Form> (399)
Free Base

>  <CAS> (399)
425637-18-9

>  <URL> (399)
http://www.selleckchem.com/products/sotrastaurin-aeb071.html

$$$$
Lonafarnib.cdx
csChFnd80/03062013462D

 36 40  0  0  0  0  0  0  0  0999 V2000
    0.0934    6.0429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.6461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0339    3.7021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    3.9219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1068    5.1399    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5848    6.4390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2437    6.8409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5036    5.0465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6034    7.3995    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2809    8.7618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9398    9.1637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9212    8.2032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5329    2.3948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4146    1.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7972    1.5271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2982    2.8344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6808    3.0542    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.9136    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.6173   10.5260    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.1212    3.7901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5181    3.6967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2974    4.8598    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6798    6.1162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2830    6.2096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6943    4.7664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4736    5.9294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3119    3.5100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8705    5.8361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4881    4.5796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8849    4.4862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6643    5.6493    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0467    6.9057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6498    6.9991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0611    5.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8404    6.7190    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.6787    4.2995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  1  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
  3 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16  4  1  0  0  0  0
 16 17  1  0  0  0  0
 14 18  1  0  0  0  0
 11 19  1  0  0  0  0
  8 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24  8  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 28  1  0  0  0  0
 31 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
  5  8  1  6  0  0  0
M  END
>  <Mol_ID> (400)
603

>  <Formula> (400)
C27H31Br2ClN4O2

>  <MolWeight> (400)
638.82164

>  <Cat> (400)
S2797

>  <Name> (400)
Lonafarnib (SCH66336)

>  <Synonyms> (400)
N/A 

>  <Target> (400)
Transferase

>  <Form> (400)
Free Base

>  <CAS> (400)
193275-84-2

>  <URL> (400)
http://www.selleckchem.com/products/lonafarnib-sch66336.html

$$$$
Sirtinol.cdx
csChFnd80/03062013462D

 30 33  0  0  0  0  0  0  0  0999 V2000
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.9119    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  2  7  2  0  0  0  0
  1  8  2  0  0  0  0
  1  9  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 12 17  2  0  0  0  0
 10 12  1  0  0  0  0
  9 10  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 20 29  2  0  0  0  0
 24 29  1  0  0  0  0
 21 30  1  0  0  0  0
 19 20  1  0  0  0  0
 18 19  2  0  0  0  0
  3 18  1  0  0  0  0
M  END
>  <Mol_ID> (401)
606

>  <Formula> (401)
C26H22N2O2

>  <MolWeight> (401)
394.46508

>  <Cat> (401)
S2804

>  <Name> (401)
Sirtinol

>  <Synonyms> (401)
N/A 

>  <Target> (401)
Sirtuin 

>  <Form> (401)
Free Base

>  <CAS> (401)
410536-97-9

>  <URL> (401)
http://www.selleckchem.com/products/sirtinol.html

$$$$
Bindarit.cdx
csChFnd80/03062013462D

 24 26  0  0  0  0  0  0  0  0999 V2000
    6.5483    1.5387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1560    1.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3023    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3108    0.3645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1839    2.7861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0096    2.7847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7307    3.3541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0553    6.9622    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6247    5.6832    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5843    4.7464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3719    5.4464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0404    5.0138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.9506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2911    7.3200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6226    7.7526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6630    6.8158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7553    8.1746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1553    8.1746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8553    9.3870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2553    9.3870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9553    8.1746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2553    6.9622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8553    6.9622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7636    1.2460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
  6  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
  8 16  1  0  0  0  0
 11 16  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 18 23  2  0  0  0  0
 17 18  1  0  0  0  0
  8 17  1  0  0  0  0
  7 10  1  0  0  0  0
  2  6  1  0  0  0  0
  2 24  1  0  0  0  0
M  END
>  <Mol_ID> (402)
607

>  <Formula> (402)
C19H20N2O3

>  <MolWeight> (402)
324.3737

>  <Cat> (402)
S3032

>  <Name> (402)
Bindarit

>  <Synonyms> (402)
N/A 

>  <Target> (402)
Others

>  <Form> (402)
Free Base

>  <CAS> (402)
130641-38-2

>  <URL> (402)
http://www.selleckchem.com/products/bindarit.html

$$$$
VN124-1£¨TOK-001£©.cdx
csChFnd80/03062013462D

 29 34  0  0  0  0  0  0  0  0999 V2000
    7.2704    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    4.6326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0330    5.9595    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3645    6.3921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3645    7.7921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0330    8.2247    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2101    7.0921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5769    5.6921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7894    6.3921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7894    7.7921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5769    8.4921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  2  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  6  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14  8  1  0  0  0  0
 13 15  1  1  0  0  0
  7 16  1  1  0  0  0
  1 17  1  1  0  0  0
  2 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20  1  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 21  1  0  0  0  0
 22 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 23  1  0  0  0  0
M  END
>  <Mol_ID> (403)
608

>  <Formula> (403)
C26H32N2O

>  <MolWeight> (403)
388.54508

>  <Cat> (403)
S2803

>  <Name> (403)
Galeterone (TOK-001)

>  <Synonyms> (403)
VN124-1 

>  <Target> (403)
Androgen Receptor, P450

>  <Form> (403)
Free Base

>  <CAS> (403)
851983-85-2

>  <URL> (403)
http://www.selleckchem.com/products/galeterone-tok-001.html

$$$$
Aminoglutethimide .cdx
csChFnd80/03062013462D

 17 18  0  0  0  0  0  0  0  0999 V2000
    5.0282    2.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7282    1.3476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1282    1.3476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8282    2.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1282    3.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7282    3.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2234    2.5600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.5600    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6331    3.9600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.6600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.9600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.5600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.8600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.4649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.6576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9942    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2942    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  1  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  8  1  0  0  0  0
 13 14  2  0  0  0  0
 11 15  2  0  0  0  0
  8 16  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Mol_ID> (404)
609

>  <Formula> (404)
C13H16N2O2

>  <MolWeight> (404)
232.27834

>  <Cat> (404)
S1672

>  <Name> (404)
Aminoglutethimide (Cytadren)

>  <Synonyms> (404)
N/A

>  <Target> (404)
Aromatase

>  <Form> (404)
Free Base

>  <CAS> (404)
125-84-8

>  <URL> (404)
http://www.selleckchem.com/products/Aminoglutethimide(Cytadren).html

$$$$
VISUDYNE (verteporfin).cdx
csChFnd80/03062013462D

 53 58  0  0  0  0  0  0  0  0999 V2000
    4.6306   11.2264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6306    9.8264    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0555    9.8264    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0555   11.2264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8430   11.9264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4555    9.8264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2306    9.8264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5330    8.6181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2306    7.4099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1530    8.6181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4555    7.4099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6306    7.4099    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0555    7.4099    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6306    6.0099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0555    6.0099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8388    5.3123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4182   11.9264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3778   10.9896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1555   11.0388    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2187   12.0792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5306    6.1975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4674    5.1571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2679    5.3099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3083    6.2467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2723   13.3139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9900   11.1324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.1425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5249   11.3299    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9575   12.6614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0207   13.7018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6513   13.4107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3222   12.9514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7533   14.2783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2557   11.9146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6203   12.2047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4584   10.2931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8231   10.5832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0273    8.9662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7566    9.5464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8555    9.8264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1431    6.0516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3246    3.7693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0513    3.1990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9084    1.8112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6351    1.2410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0389    0.9936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6961    6.1039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4137    3.9224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6883    3.3550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8341    1.9675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1086    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7054    1.1474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1086    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  1  1  0  0  0  0
  3  6  2  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  6 10  1  0  0  0  0
 10 11  2  0  0  0  0
  9 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 16  2  0  0  0  0
  1 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18  7  2  0  0  0  0
  6 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20  4  1  0  0  0  0
  9 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 14  1  0  0  0  0
 15 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 11  1  0  0  0  0
 17 25  1  0  0  0  0
 18 26  1  0  0  0  0
 26 27  2  0  0  0  0
 19 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 20  2  0  0  0  0
 29 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 28 36  1  1  0  0  0
 36 37  1  0  0  0  0
 36 38  2  0  0  0  0
 37 39  1  0  0  0  0
 19 40  1  6  0  0  0
 21 41  1  0  0  0  0
 22 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  2  0  0  0  0
 24 47  1  0  0  0  0
 23 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  2  0  0  0  0
 51 53  1  0  0  0  0
M  END
>  <Mol_ID> (405)
610

>  <Formula> (405)
C41H42N4O8

>  <MolWeight> (405)
718.79418

>  <Cat> (405)
S1786

>  <Name> (405)
Verteporfin (Visudyne)

>  <Synonyms> (405)
Visudyne

>  <Target> (405)
5-alpha Reductase 

>  <Form> (405)
Free Base

>  <CAS> (405)
129497-78-5

>  <URL> (405)
http://www.selleckchem.com/products/Verteporfin(Visudyne).html

$$$$
AZD4547.cdx
csChFnd80/03062013462D

 34 37  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.6976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5367    4.3208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4735    5.3613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7735    6.5737    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4041    6.2826    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8610    5.2154    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4285    3.9409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6084    2.8122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8160    3.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3854    2.5161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7777    2.3698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6006    3.5024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0312    4.7813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6389    4.9277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9881    3.3566    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.5576    2.0776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9499    1.9312    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.7728    3.0639    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.2034    4.3428    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.8110    4.4892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0234    5.4715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5174    0.6567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  1  9  1  0  0  0  0
  9 10  1  0  0  0  0
  5 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 13  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 21  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 27  1  0  0  0  0
 31 33  1  1  0  0  0
 29 34  1  1  0  0  0
M  END
>  <Mol_ID> (406)
612

>  <Formula> (406)
C26H33N5O3

>  <MolWeight> (406)
463.57192

>  <Cat> (406)
S2801

>  <Name> (406)
AZD4547

>  <Synonyms> (406)
N/A 

>  <Target> (406)
FGFR

>  <Form> (406)
Free Base

>  <CAS> (406)
1035270-39-3

>  <URL> (406)
http://www.selleckchem.com/products/azd4547.html

$$$$
GDC-0068.cdx
csChFnd80/03062013462D

 32 35  0  0  0  0  0  0  0  0999 V2000
    4.8371    7.3546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    5.9546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    5.2546    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    5.9546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    7.3546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    8.0546    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    3.8595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    9.4498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413   10.1473    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2578   10.1473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    9.4498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413   11.5425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496   12.2400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496   13.6352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578   14.3328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413   14.3328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207   10.1498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    9.4498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    8.0498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    7.3498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    8.0498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.3522    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    3.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    1.7595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    1.0595    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    1.7595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    3.1595    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5056    3.5921    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6827    2.4595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5056    1.3269    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0745    4.9190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0745    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 11 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 11  1  0  0  0  0
 19 22  1  0  0  0  0
  7 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27  7  1  0  0  0  0
 23 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 24  1  0  0  0  0
 28 31  1  1  0  0  0
 30 32  1  6  0  0  0
M  END
>  <Mol_ID> (407)
613

>  <Formula> (407)
C24H32ClN5O2

>  <MolWeight> (407)
457.99618

>  <Cat> (407)
S2808

>  <Name> (407)
Ipatasertib (GDC-0068)

>  <Synonyms> (407)
N/A 

>  <Target> (407)
Akt 

>  <Form> (407)
Free Base

>  <CAS> (407)
1001264-89-6

>  <URL> (407)
http://www.selleckchem.com/products/gdc-0068.html

$$$$
GSK2118436.cdx
csChFnd80/03062013462D

 35 38  0  0  0  0  0  0  0  0999 V2000
    2.3062    2.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7388    1.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8020    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4326    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    2.6630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2430    3.4123    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2834    2.4755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2026    4.3491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1798    4.4527    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5042    3.9944    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.1082    0.7493    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5492    4.1616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4859    5.2020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8554    4.9109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2880    3.5795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3512    2.5391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9818    2.8301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0533    6.5335    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.7539    7.0840    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.7135    8.0207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5011    7.3207    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7921    5.9513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1845    5.8050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8598    9.4131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4675    9.5594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2522    9.2667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0062   10.8054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9845    3.3801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2845    4.5926    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8845    4.5926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1845    3.3801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8845    2.1677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2845    2.1677    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.3845    3.3801    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  7  8  2  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  1  7  1  0  0  0  0
  6 11  1  0  0  0  0
  2 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 13 18  2  0  0  0  0
 14 19  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 20 24  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 21 25  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 29 34  2  0  0  0  0
 29 35  1  0  0  0  0
 24 31  1  0  0  0  0
 15 23  1  0  0  0  0
 10 13  1  0  0  0  0
M  END
>  <Mol_ID> (408)
615

>  <Formula> (408)
C23H20F3N5O2S2

>  <MolWeight> (408)
519.5624096

>  <Cat> (408)
S2807

>  <Name> (408)
Dabrafenib (GSK2118436)

>  <Synonyms> (408)
N/A 

>  <Target> (408)
Raf

>  <Form> (408)
Free Base

>  <CAS> (408)
1195765-45-7

>  <URL> (408)
http://www.selleckchem.com/products/dabrafenib-gsk2118436a.html

$$$$
AG-879.cdx
csChFnd80/03062013462D

 22 22  0  0  0  0  0  0  0  0999 V2000
    1.4000    7.2746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.2746    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    8.4871    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    3.6373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2876    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7124    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    5.0373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    2.2373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  2  0  0  0  0
  6  7  3  0  0  0  0
  2  6  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
  8 13  2  0  0  0  0
 11 14  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 12 15  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 10 19  1  0  0  0  0
  3  8  1  0  0  0  0
M  END
>  <Mol_ID> (409)
616

>  <Formula> (409)
C18H24N2OS

>  <MolWeight> (409)
316.46096

>  <Cat> (409)
S2816

>  <Name> (409)
Tyrphostin AG 879 (AG 879)

>  <Synonyms> (409)
N/A 

>  <Target> (409)
HER2

>  <Form> (409)
Free Base

>  <CAS> (409)
148741-30-4

>  <URL> (409)
http://www.selleckchem.com/products/tyrphostin-ag-879-ag-879.html

$$$$
Torin 2.cdx
csChFnd80/03062013462D

 32 36  0  0  0  0  0  0  0  0999 V2000
    8.4870    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4622    8.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.6622    8.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    9.8000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  1 10  1  0  0  0  0
  5 10  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  8 14  2  0  0  0  0
  9 11  2  0  0  0  0
  2 15  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 16 21  2  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 18 22  1  0  0  0  0
  1 16  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 26 31  2  0  0  0  0
 30 32  1  0  0  0  0
 12 27  1  0  0  0  0
M  END
>  <Mol_ID> (410)
617

>  <Formula> (410)
C24H15F3N4O

>  <MolWeight> (410)
432.3973096

>  <Cat> (410)
S2817

>  <Name> (410)
Torin 2

>  <Synonyms> (410)
N/A 

>  <Target> (410)
mTOR

>  <Form> (410)
Free Base

>  <CAS> (410)
1223001-51-1

>  <URL> (410)
http://www.selleckchem.com/products/torin-2.html

$$$$
BYL-719.cdx
csChFnd80/03062013462D

 30 32  0  0  0  0  0  0  0  0999 V2000
   12.4888    4.2986    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4156    5.6967    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.7226    6.1984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6036    5.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8411    3.9363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4008    3.4176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6198    2.0348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1219    3.9870    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2414    6.4592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3878    7.8515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9625    5.8898    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6578    3.5967    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.9892    3.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9892    1.7641    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6578    1.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8349    2.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3349    3.6765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7349    3.6765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4349    2.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7349    1.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3349    1.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6349    2.4641    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.2527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.5527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.9527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7249    6.4651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    5.7651    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    3.3403    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.8527    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2251    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  1  6  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  2  9  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 12 16  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 17 22  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 24 27  1  0  0  0  0
 24 28  1  0  0  0  0
 24 29  1  0  0  0  0
 17 23  1  0  0  0  0
 16 19  1  0  0  0  0
 15 30  1  0  0  0  0
  8 13  1  0  0  0  0
M  END
>  <Mol_ID> (411)
618

>  <Formula> (411)
C19H22F3N5O2S

>  <MolWeight> (411)
441.4704896

>  <Cat> (411)
S2814

>  <Name> (411)
Alpelisib (BYL719)

>  <Synonyms> (411)
N/A 

>  <Target> (411)
PI3K

>  <Form> (411)
Free Base

>  <CAS> (411)
1217486-61-7

>  <URL> (411)
http://www.selleckchem.com/products/byl719.html

$$$$
CEP33779.cdx
csChFnd80/03062013462D

 33 37  0  0  0  0  0  0  0  0999 V2000
    5.5903    5.2672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2903    4.0548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6903    4.0548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3903    5.2672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6903    6.4796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2903    6.4796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1951    5.2672    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3879    7.6879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7830    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4951    6.4796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0951    6.4796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3951    5.2672    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0951    4.0548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4951    4.0548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.2672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6059    6.5552    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9374    6.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9374    8.3879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6059    8.8205    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1498    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3622    6.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3622    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1498    9.0879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1498    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9374    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9374    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1498    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3622    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3622    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1498    0.6976    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.9416    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3580    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3580    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14  7  1  0  0  0  0
 12 15  1  0  0  0  0
  9 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19  9  2  0  0  0  0
 17 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 18  1  0  0  0  0
 20 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 24  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 30 33  2  0  0  0  0
M  END
>  <Mol_ID> (412)
620

>  <Formula> (412)
C24H26N6O2S

>  <MolWeight> (412)
462.56724

>  <Cat> (412)
S2806

>  <Name> (412)
CEP33779

>  <Synonyms> (412)
N/A

>  <Target> (412)
JAK

>  <Form> (412)
Free Base

>  <CAS> (412)
1257704-57-6

>  <URL> (412)
http://www.selleckchem.com/products/cep33779.html

$$$$
CI994.cdx
csChFnd80/03062013462D

 20 21  0  0  0  0  0  0  0  0999 V2000
    3.4879    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1879    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5879    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2879    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5879    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1879    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0927    3.6289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3951    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0927    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6830    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3806    4.8371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3806    2.4207    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7757    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4757    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8757    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5757    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8757    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4757    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7781    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  4 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 15 20  1  0  0  0  0
M  END
>  <Mol_ID> (413)
621

>  <Formula> (413)
C15H15N3O2

>  <MolWeight> (413)
269.2985

>  <Cat> (413)
S2818

>  <Name> (413)
CI994 (Tacedinaline)

>  <Synonyms> (413)
PD-123654 

>  <Target> (413)
HDAC

>  <Form> (413)
Free Base

>  <CAS> (413)
112522-64-2

>  <URL> (413)
http://www.selleckchem.com/products/ci994-tacedinaline.html

$$$$
Daunomycin HCL.cdx
csChFnd80/03062013462D

 40 43  0  0  0  0  0  0  0  0999 V2000
    0.0000    6.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.8292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.9292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.1292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.8292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.9292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.1292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.8292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.9292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.1292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.8292    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6995    6.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    6.9292    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    8.3243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    9.0219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.3243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.7340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.3243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.7340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    8.3243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    4.1316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3371    3.4769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9895    3.1158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3237    2.4904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    9.0219    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9077    8.3219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1201    9.0219    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1201   10.4219    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9077   11.1219    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6953   10.4219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    9.7219    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077   12.5170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3284   11.1195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3284    8.3243    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9969    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 13  1  0  0  0  0
  6 19  1  0  0  0  0
 19 20  1  0  0  0  0
 10 21  2  0  0  0  0
  7 22  2  0  0  0  0
 14 23  1  0  0  0  0
 11 24  1  0  0  0  0
 18 25  1  1  0  0  0
 16 26  1  1  0  0  0
 16 27  1  6  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 25 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 30  1  0  0  0  0
 30 36  1  1  0  0  0
 34 37  1  1  0  0  0
 33 38  1  1  0  0  0
 32 39  1  1  0  0  0
M  END
>  <Mol_ID> (414)
623

>  <Formula> (414)
C27H30ClNO10

>  <MolWeight> (414)
563.9808

>  <Cat> (414)
S3035

>  <Name> (414)
Daunorubicin HCl (Daunomycin HCl)

>  <Synonyms> (414)
N/A 

>  <Target> (414)
Telomerase

>  <Form> (414)
Hydrochloride

>  <CAS> (414)
23541-50-6

>  <URL> (414)
http://www.selleckchem.com/products/daunorubicin-hcl-daunomycin-hcl.html

$$$$
NVP-TAE226.cdx
csChFnd80/03062013462D

 33 36  0  0  0  0  0  0  0  0999 V2000
    3.6331    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.6976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.0951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    2.0927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.1927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    4.8903    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    2.0951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5282    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7406    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7406    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5282    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5282    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7364    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3200    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9446    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.8903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
 13 16  1  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 18  1  0  0  0  0
 19 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  1  0  0  0  0
  1 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 28  1  0  0  0  0
M  END
>  <Mol_ID> (415)
624

>  <Formula> (415)
C23H25ClN6O3

>  <MolWeight> (415)
468.936

>  <Cat> (415)
S2820

>  <Name> (415)
NVP-TAE226

>  <Synonyms> (415)
N/A 

>  <Target> (415)
FAK

>  <Form> (415)
Free Base

>  <CAS> (415)
761437-28-9

>  <URL> (415)
http://www.selleckchem.com/products/nvp-tae226.html

$$$$
Quercetin.cdx
csChFnd80/03062013462D

 22 24  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    7.6879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  3 12  1  0  0  0  0
  7 13  2  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 19 21  1  0  0  0  0
 18 22  1  0  0  0  0
M  END
>  <Mol_ID> (416)
625

>  <Formula> (416)
C15H10O7

>  <MolWeight> (416)
302.2357

>  <Cat> (416)
S2391

>  <Name> (416)
Quercetin (Sophoretin)

>  <Synonyms> (416)
Meletin, Quercetine

>  <Target> (416)
PI3K, PKC, Src, Sirtuin

>  <Form> (416)
Free Base

>  <CAS> (416)
117-39-5

>  <URL> (416)
http://www.selleckchem.com/products/Quercetin(Sophoretin).html

$$$$
Salidroside.cdx
csChFnd80/03062013462D

 21 22  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    7.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    9.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538   10.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    9.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538   11.8879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  1  0  0  0
  3  8  1  1  0  0  0
  5  9  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 15 18  1  0  0  0  0
  2 19  1  6  0  0  0
  4 20  1  6  0  0  0
  7 21  1  0  0  0  0
M  END
>  <Mol_ID> (417)
629

>  <Formula> (417)
C14H20O7

>  <MolWeight> (417)
300.3044

>  <Cat> (417)
S2396

>  <Name> (417)
Salidroside (Rhodioloside)

>  <Synonyms> (417)
Rhodioloside

>  <Target> (417)
Others

>  <Form> (417)
Free Base

>  <CAS> (417)
10338-51-9

>  <URL> (417)
http://www.selleckchem.com/products/Salidroside-Rhodioloside.html

$$$$
Palmatine hydrochloride.cdx
csChFnd80/03062013462D

 27 29  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.7951    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    8.3903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    6.9927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    9.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8402    0.4472    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 14  1  0  0  0  0
  2 19  1  0  0  0  0
  3 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 17 23  1  0  0  0  0
 16 24  1  0  0  0  0
 24 25  1  0  0  0  0
 23 26  1  0  0  0  0
M  END
>  <Mol_ID> (418)
630

>  <Formula> (418)
C21H22ClNO4

>  <MolWeight> (418)
387.85668

>  <Cat> (418)
S2397

>  <Name> (418)
Palmatine chloride

>  <Synonyms> (418)
Palmatine hydrochloride

>  <Target> (418)
Others

>  <Form> (418)
Chloride

>  <CAS> (418)
10605-02-4

>  <URL> (418)
http://www.selleckchem.com/products/Palmatine-chloride.html

$$$$
ATACAND (candesartan cilexetil).cdx
csChFnd80/03062013462D

 45 50  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.1951    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4702    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2224    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0453    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2224    2.5326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2224    3.9326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4404    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1404    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5404    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4348    4.6326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6472    3.9326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8597    4.6326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8597    6.0326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6472    6.7326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4348    6.0326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0679    6.7302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2803    6.0302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4928    6.7302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4928    8.1302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2803    8.8302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0679    8.1302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2803    4.6351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1477    3.8122    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.5803    2.4807    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.9803    2.4807    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.4130    3.8122    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
  8 15  2  0  0  0  0
 10 16  1  0  0  0  0
 14 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 14  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 21  1  0  0  0  0
 24 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 25 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 29  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 35  1  0  0  0  0
 36 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 41  1  0  0  0  0
M  END
>  <Mol_ID> (419)
633

>  <Formula> (419)
C33H34N6O6

>  <MolWeight> (419)
610.65966

>  <Cat> (419)
S2037

>  <Name> (419)
Candesartan cilexetil (Atacand)

>  <Synonyms> (419)
Atacand, Amias, Blopress, Ratacand, TCV 116, TCY 116 

>  <Target> (419)
RAAS

>  <Form> (419)
Free Base

>  <CAS> (419)
145040-37-5

>  <URL> (419)
http://www.selleckchem.com/products/Candesartan-cilexetil-Atacand.html

$$$$
S-(+)-Rolipram.cdx
csChFnd80/03062013462D

 20 22  0  0  0  0  0  0  0  0999 V2000
    4.6538    3.7810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6538    2.3810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8663    1.6810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0787    2.3810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0787    3.7810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8663    4.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4456    4.4785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2374    3.7810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4456    1.6834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2374    2.3810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2474    3.3709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2190    1.3526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6018    1.1336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2869    1.6834    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4333    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8027    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5027    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5659    2.2528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8902    1.3583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  2  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 15  4  1  6  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 15  1  0  0  0  0
 18 20  2  0  0  0  0
M  END
>  <Mol_ID> (420)
638

>  <Formula> (420)
C16H21NO3

>  <MolWeight> (420)
275.34284

>  <Cat> (420)
S2127

>  <Name> (420)
S-(+)-Rolipram

>  <Synonyms> (420)
N/A

>  <Target> (420)
PDE

>  <Form> (420)
Free Base

>  <CAS> (420)
85416-73-5

>  <URL> (420)
http://www.selleckchem.com/products/sRolipram.html

$$$$
E7080.cdx
csChFnd80/03062013462D

 30 33  0  0  0  0  0  0  0  0999 V2000
    3.6321    6.3323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4132    5.6434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4025    4.2398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6106    3.5323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8273    4.2248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8359    5.6248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020    2.1323    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101    1.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0268    2.1174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0375    3.5137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2050    6.3410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6321    7.7274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8436    8.4268    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4271    8.4231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2458    4.2112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4572    3.5118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4432    2.1026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6470    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8659    2.0839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8766    3.4876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6685    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6470    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   12.0741    1.3864    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.2791    2.0821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4954    1.3799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2791    3.4679    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.4978    4.1715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9055    4.1494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2130    5.3661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
  1 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 10 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
 19 23  1  0  0  0  0
 20 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 28  1  0  0  0  0
M  END
>  <Mol_ID> (421)
641

>  <Formula> (421)
C21H19ClN4O4

>  <MolWeight> (421)
426.85296

>  <Cat> (421)
S1164

>  <Name> (421)
E7080 (Lenvatinib)

>  <Synonyms> (421)
N/A

>  <Target> (421)
VEGFR

>  <Form> (421)
Free Base

>  <CAS> (421)
417716-92-8

>  <URL> (421)
http://www.selleckchem.com/products/E7080.html

$$$$
AZD8330.cdx
csChFnd80/03062013462D

 25 26  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3976    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.5903    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.0951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    6.2879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3116    6.2879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    6.2879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  6  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 10  2  0  0  0  0
 15 16  1  0  0  0  0
 13 17  1  0  0  0  0
 12 18  2  0  0  0  0
 11 19  1  0  0  0  0
 16 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 16 25  2  0  0  0  0
M  END
>  <Mol_ID> (422)
642

>  <Formula> (422)
C16H17FIN3O4

>  <MolWeight> (422)
461.2267532

>  <Cat> (422)
S2134

>  <Name> (422)
AZD8330

>  <Synonyms> (422)
N/A 

>  <Target> (422)
MEK

>  <Form> (422)
Free Base

>  <CAS> (422)
869357-68-6

>  <URL> (422)
http://www.selleckchem.com/products/AZD8330(ARRY-424704).html

$$$$
Dexamethasone acetate.cdx
csChFnd80/03062013462D

 33 36  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6019    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0330    5.9595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0995    6.9963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3977    6.2495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3312    5.2128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6958    5.5028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6294    4.4660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1270    6.8297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8556    5.1900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.6328    1.4477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9542    4.9950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8199    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
  5 26  1  1  0  0  0
 14 27  1  1  0  0  0
  9 28  1  1  0  0  0
 12 29  1  1  0  0  0
 10 30  1  6  0  0  0
 11 31  1  6  0  0  0
 17 32  1  6  0  0  0
 16 33  1  6  0  0  0
M  END
>  <Mol_ID> (423)
644

>  <Formula> (423)
C24H31FO6

>  <MolWeight> (423)
434.4977432

>  <Cat> (423)
S3124

>  <Name> (423)
Dexamethasone acetate

>  <Synonyms> (423)
N/A

>  <Target> (423)
IL Receptor,Autophagy

>  <Form> (423)
Free Base

>  <CAS> (423)
1177-87-3

>  <URL> (423)
http://www.selleckchem.com/products/dexamethasone-acetate.html

$$$$
GSK 1292263.cdx
csChFnd80/03062013462D

 32 35  0  0  0  0  0  0  0  0999 V2000
   15.0436    2.1229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3181    3.3237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9115    3.2938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2373    2.0633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9629    0.8696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3695    0.8995    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.4501    2.1526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1757    0.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5823    0.9818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2563    2.2121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5309    3.4060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1243    3.3761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6558    2.2418    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   20.6855    0.8421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6263    3.6411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.0553    2.2715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8378    2.0336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1124    3.2276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8996    3.1384    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6254    1.9374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0318    1.9673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7058    3.1978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9804    4.3915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5739    4.3616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5971    4.1772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3031    3.6559    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3961    2.2790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7435    1.9340    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4930    3.1085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2918    1.3822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.8828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5199    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  2  0  0  0  0
  4  3  1  0  0  0  0
  5  4  2  0  0  0  0
  6  5  1  0  0  0  0
  6  1  2  0  0  0  0
  8  7  1  0  0  0  0
  9  8  2  0  0  0  0
 10  9  1  0  0  0  0
 11 10  2  0  0  0  0
 12 11  1  0  0  0  0
 12  7  2  0  0  0  0
 14 13  2  0  0  0  0
 15 13  2  0  0  0  0
 13 16  1  0  0  0  0
 10 13  1  0  0  0  0
  1  7  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 24 19  1  0  0  0  0
 26 25  1  0  0  0  0
 27 26  2  0  0  0  0
 28 27  1  0  0  0  0
 29 28  2  0  0  0  0
 29 25  1  0  0  0  0
 31 30  1  0  0  0  0
 30 32  1  0  0  0  0
 27 30  1  0  0  0  0
 19 29  1  0  0  0  0
 18 22  1  0  0  0  0
 17 18  1  0  0  0  0
  4 17  1  0  0  0  0
M  END
>  <Mol_ID> (424)
648

>  <Formula> (424)
C23H28N4O4S

>  <MolWeight> (424)
456.55782

>  <Cat> (424)
S2149

>  <Name> (424)
GSK1292263

>  <Synonyms> (424)
N/A

>  <Target> (424)
GPR 

>  <Form> (424)
Free Base

>  <CAS> (424)
1032823-75-8

>  <URL> (424)
http://www.selleckchem.com/products/GSK1292263.html

$$$$
Moguisteine.cdx
csChFnd80/03062013462D

 23 24  0  0  0  0  0  0  0  0999 V2000
   11.2870    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2870    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5037    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7204    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7204    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5037    4.9098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5037    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7161    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0746    2.1024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8622    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6497    2.1024    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.3663    2.6739    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4263    1.6298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1287    0.4132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5029    0.7053    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0752    4.0433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1156    4.9800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7438    4.4759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7034    3.5391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3719    3.9717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9944    2.1697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3315    3.0349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  2  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 11  1  0  0  0  0
 12 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <Mol_ID> (425)
650

>  <Formula> (425)
C16H21NO5S

>  <MolWeight> (425)
339.40664

>  <Cat> (425)
S3104

>  <Name> (425)
Moguisteine

>  <Synonyms> (425)
N/A 

>  <Target> (425)
Others

>  <Form> (425)
Free Base

>  <CAS> (425)
119637-67-1

>  <URL> (425)
http://www.selleckchem.com/products/moguisteine.html

$$$$
Nadifloxacin.cdx
csChFnd80/03062013462D

 26 29  0  0  0  0  0  0  0  0999 V2000
    4.8497    4.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1006    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7006    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8508    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0641    0.7005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0641    2.1006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8502    2.8014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    4.9008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2751    4.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2751    2.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4259    0.0012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4868    2.1002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6996    2.8004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1243    0.0006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4872    4.9004    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
  1 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  9 13  1  0  0  0  0
  1 11  2  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
  3 14  1  0  0  0  0
  2 17  2  0  0  0  0
  6 18  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 19 24  1  0  0  0  0
 22 25  1  0  0  0  0
 13 19  1  0  0  0  0
 12 26  1  0  0  0  0
M  END
>  <Mol_ID> (426)
651

>  <Formula> (426)
C19H21FN2O4

>  <MolWeight> (426)
360.3794432

>  <Cat> (426)
S3105

>  <Name> (426)
Nadifloxacin

>  <Synonyms> (426)
Nadixa 

>  <Target> (426)
Antifection

>  <Form> (426)
Free Base

>  <CAS> (426)
124858-35-1

>  <URL> (426)
http://www.selleckchem.com/products/nadifloxacin.html

$$$$
LDE225.cdx
csChFnd80/03062013462D

 35 38  0  0  0  0  0  0  0  0999 V2000
   11.1830    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8830    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2830    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9830    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2830    3.6331    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8830    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3781    2.4207    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.0781    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4781    1.2082    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.1781    2.4207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4781    3.6331    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.0781    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1757    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1757    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7879    2.4207    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0903    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6951    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7879    0.0042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9951    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5951    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8951    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5951    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9951    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6927    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8976    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5976    4.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8976    6.0580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4976    6.0580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7976    4.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4976    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    7.2662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    7.2662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    5.8662    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.2662    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    8.6662    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  7  1  0  0  0  0
 11 13  1  1  0  0  0
  9 14  1  1  0  0  0
  1 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 17  1  0  0  0  0
 19 24  1  0  0  0  0
 20 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 25  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
M  END
>  <Mol_ID> (427)
653

>  <Formula> (427)
C26H26F3N3O3

>  <MolWeight> (427)
485.4981496

>  <Cat> (427)
S2151

>  <Name> (427)
LDE225 (NVP-LDE225, Erismodegib)

>  <Synonyms> (427)
N/A 

>  <Target> (427)
Smoothened

>  <Form> (427)
Free Base

>  <CAS> (427)
956697-53-3

>  <URL> (427)
http://www.selleckchem.com/products/LDE225(NVP-LDE225).html

$$$$
KW2449.cdx
csChFnd80/03062013462D

 25 28  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.4686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4653    4.4054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8958    5.6843    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5035    5.5380    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8299    4.1153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7635    5.1521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1281    4.8620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5607    3.5306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9301    3.2395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8669    4.2799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4343    5.6114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0649    5.9024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2316    3.9898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1651    5.0266    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6627    2.6630    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7259    1.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1585    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5279    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4647    1.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0321    2.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  6  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 20  1  0  0  0  0
M  END
>  <Mol_ID> (428)
655

>  <Formula> (428)
C20H20N4O

>  <MolWeight> (428)
332.399

>  <Cat> (428)
S2158

>  <Name> (428)
KW 2449

>  <Synonyms> (428)
N/A

>  <Target> (428)
Flt, Bcr-Abl, Aurora Kinase

>  <Form> (428)
Free Base

>  <CAS> (428)
1000669-72-6

>  <URL> (428)
http://www.selleckchem.com/products/KW-2449.html

$$$$
raf265.cdx
csChFnd80/03062013462D

 37 41  0  0  0  0  0  0  0  0999 V2000
    7.7422    6.7580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7422    5.3580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9547    4.6580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1671    5.3580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1671    6.7580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9547    7.4580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4108    7.1906    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5879    6.0580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4108    4.9253    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3753    7.4555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5836    6.7580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5836    5.3580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7960    4.6580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0084    5.3580    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.0084    6.7580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7960    7.4580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1927    6.0580    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4927    4.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0927    4.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3927    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0927    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4927    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1927    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3951    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0927    0.0042    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6951    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.2167    7.4555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4956    6.8861    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.4324    7.9265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7324    9.1389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3630    8.8479    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.8199    7.7807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6399    8.9094    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   20.3874    6.5062    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   21.2199    7.7807    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.9796    3.5985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  2  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
  8 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 18  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 15 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 28  2  0  0  0  0
 30 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 36  1  0  0  0  0
  9 37  1  0  0  0  0
M  END
>  <Mol_ID> (429)
657

>  <Formula> (429)
C24H16F6N6O

>  <MolWeight> (429)
518.4138592

>  <Cat> (429)
S2161

>  <Name> (429)
RAF265 (CHIR-265)

>  <Synonyms> (429)
N/A 

>  <Target> (429)
Raf, VEGFR

>  <Form> (429)
Free Base

>  <CAS> (429)
927880-90-8

>  <URL> (429)
http://www.selleckchem.com/products/RAF265(CHIR-265).html

$$$$

csChFnd80/03062013462D

 33 33  0  0  0  0  0  0  0  0999 V2000
    7.6412   -4.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8537   -5.5999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0661   -4.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0661   -3.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8537   -2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6412   -3.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2785   -5.5999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4910   -4.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4910   -3.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2785   -2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4330   -2.8023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2206   -3.5023    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0123   -2.8048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7999   -3.5048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2206   -4.8975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0081   -5.5976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6992   -5.5976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9074   -4.8999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1156   -5.5976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3239   -4.8999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.5321   -5.5976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1156   -6.9926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5321   -6.9975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7445   -7.6975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9570   -6.9975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9570   -5.5976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7445   -4.8975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1652   -7.6950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3734   -6.9975    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.5817   -7.6950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.1652   -9.0902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3552   -9.5521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9433   -9.7124    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  4  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
  8 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 19 22  2  0  0  0  0
 21 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 21  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 28 31  2  0  0  0  0
M  END
>  <Mol_ID> (430)
658

>  <Formula> (430)
C24H30ClN3O5

>  <MolWeight> (430)
475.9651

>  <Cat> (430)
S2170

>  <Name> (430)
ITF2357 (Givinostat)

>  <Synonyms> (430)
N/A 

>  <Target> (430)
HDAC 

>  <Form> (430)
Chloride

>  <CAS> (430)
732302-99-7

>  <URL> (430)
http://www.selleckchem.com/products/ITF2357(Givinostat).html

$$$$
Daphnetin.cdx
csChFnd80/03062013462D

 13 14  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  6 12  1  0  0  0  0
  9 13  2  0  0  0  0
M  END
>  <Mol_ID> (431)
659

>  <Formula> (431)
C9H6O4

>  <MolWeight> (431)
178.14154

>  <Cat> (431)
S2554

>  <Name> (431)
Daphnetin

>  <Synonyms> (431)
N/A 

>  <Target> (431)
DNA/RNA Synthesis

>  <Form> (431)
Free Base

>  <CAS> (431)
486-35-1

>  <URL> (431)
http://www.selleckchem.com/products/Daphnetin.html

$$$$
Cyclophosphamide monohydrate.cdx
csChFnd80/03062013462D

 15 14  0  0  0  0  0  0  0  0999 V2000
    5.8958    2.0889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5958    3.3013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8958    4.5137    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4958    4.5137    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    3.7958    3.3013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4958    2.0889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8581    5.8660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2068    5.0476    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    4.1983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0247    6.4308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8123    7.1308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5999    6.4308    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    4.1983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.9859    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0798    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  2  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
>  <Mol_ID> (432)
660

>  <Formula> (432)
C7H17Cl2N2O3P

>  <MolWeight> (432)
279.101241

>  <Cat> (432)
S2057

>  <Name> (432)
Cyclophosphamide monohydrate

>  <Synonyms> (432)
N/A

>  <Target> (432)
DNA alkylator

>  <Form> (432)
Monohydrate

>  <CAS> (432)
6055-19-2

>  <URL> (432)
http://www.selleckchem.com/products/cyclophosphamide-monohydrate.html

$$$$
AG14361.cdx
csChFnd80/03062013462D

 24 27  0  0  0  0  0  0  0  0999 V2000
    5.7536    3.6330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7536    2.2330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9660    1.5330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1785    2.2330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1785    3.6330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9660    4.3330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6590    4.5059    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2941    4.1944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6867    2.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2941    1.6717    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6590    1.3602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6037    5.6853    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2056    5.7586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9695    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4722    6.9454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0985    8.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3272    9.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9297    9.2823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3035    8.0302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0747    6.8617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1612   10.4466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7686   10.3632    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1445    9.1155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   11.5276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11  2  1  0  0  0  0
  6 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  7  1  0  0  0  0
 11 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
M  END
>  <Mol_ID> (433)
661

>  <Formula> (433)
C19H20N4O

>  <MolWeight> (433)
320.3883

>  <Cat> (433)
S2178

>  <Name> (433)
AG14361

>  <Synonyms> (433)
N/A

>  <Target> (433)
PARP

>  <Form> (433)
Free Base

>  <CAS> (433)
328543-09-5

>  <URL> (433)
http://www.selleckchem.com/products/AG14361.html

$$$$
LY2784544.cdx
csChFnd80/03062013462D

 33 37  0  0  0  0  0  0  0  0999 V2000
    6.0197    7.3139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0197    5.9139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2321    5.2139    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4446    5.9139    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4446    7.3139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2321    8.0139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7760    5.4812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5989    6.6139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7760    7.7465    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2321    9.4090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0197   10.1090    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0197   11.5090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8073   12.2090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5948   11.5090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5948   10.1090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8073    9.4090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8115    5.2163    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6032    5.9139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4569    7.3062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0875    7.5973    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3875    6.3848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3243    5.3444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9941    6.6139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2072    4.1544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2736    3.1176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9042    3.4087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9674    2.3683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4001    1.0368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7695    0.7457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7063    1.7861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4665    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   11.0709    1.4961    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  2  0  0  0  0
  6 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 11  1  0  0  0  0
  2 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 18  2  0  0  0  0
 21 23  1  0  0  0  0
  8 24  1  0  0  0  0
  7 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 26  1  0  0  0  0
 29 32  1  0  0  0  0
 31 33  1  0  0  0  0
M  END
>  <Mol_ID> (434)
662

>  <Formula> (434)
C23H25ClFN7O

>  <MolWeight> (434)
469.9423032

>  <Cat> (434)
S2179

>  <Name> (434)
Gandotinib (LY2784544)

>  <Synonyms> (434)
N/A

>  <Target> (434)
JAK 

>  <Form> (434)
Free Base

>  <CAS> (434)
1229236-86-5

>  <URL> (434)
http://www.selleckchem.com/products/LY2784544.html

$$$$
MLN2238.cdx
csChFnd80/03062013462D

 23 23  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    4.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    5.6098    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    3.5073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    4.2073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    3.5073    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9204    4.2073    0.0000 B   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    3.5073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    5.6073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.1073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    5.6073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    1.4073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    0.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  3  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
  9 17  2  0  0  0  0
 12 18  2  0  0  0  0
 15 19  1  0  0  0  0
 14 20  1  6  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
M  END
>  <Mol_ID> (435)
663

>  <Formula> (435)
C14H19BCl2N2O4

>  <MolWeight> (435)
361.02866

>  <Cat> (435)
S2180

>  <Name> (435)
Ixazomib (MLN2238)

>  <Synonyms> (435)
N/A

>  <Target> (435)
Proteasome 

>  <Form> (435)
Free Base

>  <CAS> (435)
1072833-77-2

>  <URL> (435)
http://www.selleckchem.com/products/MLN-2238.html

$$$$
MLN9708.cdx
csChFnd80/03062013462D

 34 35  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    4.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    5.6097    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    3.5073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    4.2073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    3.5073    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9204    4.2073    0.0000 B   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    5.6073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.1073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    1.4073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    0.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1370    3.5049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3537    4.2073    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   13.3537    5.6122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1370    6.3146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    5.6122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1370    7.7146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0561    2.9907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5703    4.9097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9339    6.2668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9440    7.2567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2862    6.6291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3561    1.7782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4561    2.9907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  3  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  9 16  2  0  0  0  0
 12 17  2  0  0  0  0
 14 18  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 15 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 15  1  0  0  0  0
 25 27  2  0  0  0  0
 23 28  1  0  0  0  0
 23 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 28 33  2  0  0  0  0
 28 34  1  0  0  0  0
M  END
>  <Mol_ID> (436)
667

>  <Formula> (436)
C20H23BCl2N2O9

>  <MolWeight> (436)
517.12162

>  <Cat> (436)
S2181

>  <Name> (436)
Ixazomib Citrate (MLN9708)

>  <Synonyms> (436)
N/A

>  <Target> (436)
Proteasome

>  <Form> (436)
Free Base

>  <CAS> (436)
1201902-80-8

>  <URL> (436)
http://www.selleckchem.com/products/MLN9708.html

$$$$
SB743921.cdx
csChFnd80/03062013462D

 38 40  0  0  0  0  0  0  0  0999 V2000
    6.0538   13.9733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538   12.5733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662   11.8733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786   12.5733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786   13.9733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662   14.6733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662   10.4781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    9.7806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455   10.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    9.7806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    8.3806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    7.6806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    8.3806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455   11.8757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    7.6830    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2662    6.2879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    8.3806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    9.7757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    7.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    6.2879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.2879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207   10.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    9.7806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    8.3806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    7.6806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.6830    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   12.6468    4.4649    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  8  2  0  0  0  0
  9 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  1  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 16 20  1  0  0  0  0
 16 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 20 25  2  0  0  0  0
 20 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 26  1  0  0  0  0
 29 32  1  0  0  0  0
 10 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 11  1  0  0  0  0
 35 37  1  0  0  0  0
M  END
>  <Mol_ID> (437)
668

>  <Formula> (437)
C31H34Cl2N2O3

>  <MolWeight> (437)
553.51926

>  <Cat> (437)
S2182

>  <Name> (437)
SB743921 HCl

>  <Synonyms> (437)
N/A

>  <Target> (437)
Kinesin

>  <Form> (437)
Hydrochloride

>  <CAS> (437)
940929-33-9

>  <URL> (437)
http://www.selleckchem.com/products/SB-743921.html

$$$$
ivermectin.cdx
csChFnd80/03062013462D

 68 74  0  0  0  0  0  0  0  0999 V2000
   14.5754    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.5754    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.7878    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.0002    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0002    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7878    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.2439    3.9326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4210    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2439    1.6674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2085    1.4024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7878    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5754    0.7000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7878    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0002    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5796    6.2976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0002    7.7000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.2127    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2127    9.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.0002   10.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7878    9.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.7878    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4251    9.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6375    9.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.6375   11.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.4251   11.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2127   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1401    4.5623    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5754    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8458   11.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8458    9.1024    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.0540    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8458    7.7073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6375    8.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5754   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3629    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1547   10.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9465    9.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.7878   11.2000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1547   11.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9465    8.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1547    7.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1547    6.3024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1446    5.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7382    7.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7382   10.4976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5300    9.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3176   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1051    9.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1051    8.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3176    7.7000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5300    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5200    8.8101    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8969   10.4976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6887    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3176    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8927    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1927    6.4876    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7927    6.4876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0927    5.2751    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7927    4.0627    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1927    4.0627    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8927    5.2751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5927    6.4876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8903    2.8545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0927    2.8503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6976    5.2751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0582    7.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  2  1  0  0  0  0
  4 10  1  0  0  0  0
  3 11  1  1  0  0  0
  2 12  1  6  0  0  0
  6 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 16 14  1  1  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 16  1  0  0  0  0
 18 22  1  6  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 18 26  1  1  0  0  0
  6 27  1  1  0  0  0
  1 28  1  6  0  0  0
 24 29  1  6  0  0  0
 23 30  1  0  0  0  0
 30 31  1  1  0  0  0
 30 32  1  0  0  0  0
 23 33  1  6  0  0  0
 20 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 20 38  1  6  0  0  0
 36 39  1  0  0  0  0
 37 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43  7  2  0  0  0  0
 40 44  1  6  0  0  0
 37 45  1  6  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 46  1  0  0  0  0
 46 52  1  1  0  0  0
 48 53  1  1  0  0  0
 53 54  1  0  0  0  0
 50 55  1  1  0  0  0
 49 56  1  6  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
 62 57  1  0  0  0  0
 57 63  1  1  0  0  0
 61 64  1  1  0  0  0
 60 65  1  6  0  0  0
 59 66  1  1  0  0  0
 66 67  1  0  0  0  0
 32 68  1  0  0  0  0
M  END
>  <Mol_ID> (438)
669

>  <Formula> (438)
C48H74O14

>  <MolWeight> (438)
875.09276

>  <Cat> (438)
S1351

>  <Name> (438)
Ivermectin

>  <Synonyms> (438)
Stromectol

>  <Target> (438)
Antifection

>  <Form> (438)
Free Base

>  <CAS> (438)
70288-86-7

>  <URL> (438)
http://www.selleckchem.com/products/Ivermectin.html

$$$$
Avasimibe.cdx
csChFnd80/03062013462D

 35 36  0  0  0  0  0  0  0  0999 V2000
    2.4165    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    6.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    4.1903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    3.4927    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.8825    4.1903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0907    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9742    2.2803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3742    2.2803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0907    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3031    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5156    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5156    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3031    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3031    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5114    6.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0949    6.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8825    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4825    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2448    0.0428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4496    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3496    0.1827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
  5 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 15 20  2  0  0  0  0
 17 21  2  0  0  0  0
 17 22  2  0  0  0  0
 19 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 19  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 23 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
  7 34  1  0  0  0  0
  7 35  1  0  0  0  0
M  END
>  <Mol_ID> (439)
671

>  <Formula> (439)
C29H43NO4S

>  <MolWeight> (439)
501.72102

>  <Cat> (439)
S2187

>  <Name> (439)
Avasimibe (CI-1011)

>  <Synonyms> (439)
CI-1011

>  <Target> (439)
P450

>  <Form> (439)
Free Base

>  <CAS> (439)
166518-60-1 

>  <URL> (439)
http://www.selleckchem.com/products/Avasimibe(CI-1011).html

$$$$
AZD8931.cdx
csChFnd80/03062013462D

 33 36  0  0  0  0  0  0  0  0999 V2000
    9.6827    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3200    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5324    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5324    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3200    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8329    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8329    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7448    4.2000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.7448    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5324    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3200    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9573    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9573    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7448    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5324    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    1.4024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.4024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1655    5.6024    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 14  2  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 13  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 10  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 21  1  0  0  0  0
 17 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 28 31  2  0  0  0  0
 14 32  1  0  0  0  0
 23 33  1  0  0  0  0
M  END
>  <Mol_ID> (440)
672

>  <Formula> (440)
C23H25ClFN5O3

>  <MolWeight> (440)
473.9277032

>  <Cat> (440)
S2192

>  <Name> (440)
AZD8931

>  <Synonyms> (440)
N/A

>  <Target> (440)
EGFR, HER2

>  <Form> (440)
Free Base

>  <CAS> (440)
848942-61-0

>  <URL> (440)
http://www.selleckchem.com/products/AZD8931.html

$$$$
GSK 461364.cdx
csChFnd80/03062013462D

 38 42  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    6.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.9976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    6.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0942    7.2344    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5247    8.5133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1324    8.3670    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4588    6.9443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0283    5.6653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4206    5.8117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7117    7.1811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4992    7.8811    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.9862    7.7485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1320    9.1360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1149    6.9285    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3541    4.7749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9230    3.4480    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.5583    3.1580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8565    2.4112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4239    1.0797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3607    0.0393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7301    0.3304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1627    1.6619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2259    2.7023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6571    4.0292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0217    4.3192    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.7235    5.0660    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.0194    5.3815    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 18  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 20 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  1  0  0  0
 27 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 29  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 35 38  1  0  0  0  0
M  END
>  <Mol_ID> (441)
673

>  <Formula> (441)
C27H28F3N5O2S

>  <MolWeight> (441)
543.6037296

>  <Cat> (441)
S2193

>  <Name> (441)
GSK461364

>  <Synonyms> (441)
N/A

>  <Target> (441)
PLK

>  <Form> (441)
Free Base

>  <CAS> (441)
929095-18-1

>  <URL> (441)
http://www.selleckchem.com/products/GSK461364.html

$$$$
R406.cdx
csChFnd80/03062013462D

 44 47  0  0  0  0  0  0  0  0999 V2000
    2.4207    4.3604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.9604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.2604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.9604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.3604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.0604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.0580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.3580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.2629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.9629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.4556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    7.1531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.2629    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.9604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.2604    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    2.9604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    4.3604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    5.0604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.3604    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    5.0580    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    2.2629    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    2.9629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3200    2.2629    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5324    2.9629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5324    4.3629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3200    5.0629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    4.3629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7448    2.2629    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9573    2.9629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9573    4.3629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7448    5.0629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1655    5.0604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3196    5.7151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1655    2.2653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7957    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7957    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0081    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2205    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2205    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0081    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4288    2.7976    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   25.6412    3.4976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.7312    4.0058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.1288    1.5851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  2  9  1  0  0  0  0
  9 10  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
  4 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 17 20  1  0  0  0  0
 16 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 22  1  0  0  0  0
 24 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 25  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
 29 34  2  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 35  1  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  2  0  0  0  0
 41 44  2  0  0  0  0
M  END
>  <Mol_ID> (442)
674

>  <Formula> (442)
C28H29FN6O8S

>  <MolWeight> (442)
628.6286632

>  <Cat> (442)
S2194

>  <Name> (442)
R406

>  <Synonyms> (442)
N/A

>  <Target> (442)
Syk, Flt

>  <Form> (442)
Besylate

>  <CAS> (442)
841290-81-1

>  <URL> (442)
http://www.selleckchem.com/products/R406.html

$$$$
CYT997.cdx
csChFnd80/03062013462D

 32 34  0  0  0  0  0  0  0  0999 V2000
    3.6205    4.1976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6205    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8329    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    4.1976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8329    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8329    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4618    2.7976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6700    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8329    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8329    9.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6205    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6205    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    9.0903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4618    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8329   10.4879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247   11.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247   12.5806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165   10.4879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082   11.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6700    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8825    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0949    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0949    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8825    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4618    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6700    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6700    6.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
 13 17  1  0  0  0  0
 17 18  1  0  0  0  0
 14 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 10 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 10  1  0  0  0  0
  9 30  1  1  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
M  END
>  <Mol_ID> (443)
675

>  <Formula> (443)
C24H30N6O2

>  <MolWeight> (443)
434.534

>  <Cat> (443)
S2195

>  <Name> (443)
CYT997

>  <Synonyms> (443)
N/A

>  <Target> (443)
Microtubule Associated

>  <Form> (443)
Free Base

>  <CAS> (443)
917111-44-5

>  <URL> (443)
http://www.selleckchem.com/products/CYT997.html

$$$$
SGI 1776 free base.cdx
csChFnd80/03062013462D

 29 32  0  0  0  0  0  0  0  0999 V2000
    7.2746    7.7407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.6407    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3407    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.7407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    8.4407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0310    8.1733    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8539    7.0407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0310    5.9081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4636    4.5766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5268    3.5362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9594    2.2047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3288    1.9136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2656    2.9540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8330    4.2855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6350    2.6630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0676    1.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3991    1.7641    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.5003    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.7362    0.8989    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6407    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2407    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  5  7  2  0  0  0  0
  7  8  1  0  0  0  0
  4  9  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
 14 16  1  0  0  0  0
  2 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 23  1  0  0  0  0
 26 29  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
M  END
>  <Mol_ID> (444)
676

>  <Formula> (444)
C20H22F3N5O

>  <MolWeight> (444)
405.4167896

>  <Cat> (444)
S2198

>  <Name> (444)
SGI-1776 free base

>  <Synonyms> (444)
N/A

>  <Target> (444)
Pim

>  <Form> (444)
Free Base

>  <CAS> (444)
1025065-69-3

>  <URL> (444)
http://www.selleckchem.com/products/SGI-1776.html

$$$$
BMS817378.cdx
csChFnd80/03062013462D

 33 36  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    2.1024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5282    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5282    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    7.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5282    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5282    9.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157   10.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    9.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157   11.8854    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
 15 16  1  0  0  0  0
 13 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 19  1  0  0  0  0
 25 26  2  0  0  0  0
 24 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 27  1  0  0  0  0
 30 33  1  0  0  0  0
M  END
>  <Mol_ID> (445)
678

>  <Formula> (445)
C23H15ClF2N4O3

>  <MolWeight> (445)
468.8400064

>  <Cat> (445)
S2201

>  <Name> (445)
BMS 794833

>  <Synonyms> (445)
BMS794833

>  <Target> (445)
c-Met, VEGFR

>  <Form> (445)
Free Base

>  <CAS> (445)
1174046-72-0

>  <URL> (445)
http://www.selleckchem.com/products/BMS-794833.html

$$$$
NVP-BHG712.cdx
csChFnd80/03062013462D

 37 41  0  0  0  0  0  0  0  0999 V2000
    2.1544    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    2.0976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    4.1976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    4.6302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    2.3649    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3918    1.0381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    6.2927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9999    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2124    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9999    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    9.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3710    9.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2124    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4206    6.9927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6288    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2124    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6288    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8412    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0537    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0537    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8412    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2619    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4701    6.2951    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.2619    8.3879    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.4743    7.6927    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  2  1  0  0  0  0
  9 10  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
  4 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 12 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 12  1  0  0  0  0
 23 24  1  0  0  0  0
 20 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 25 28  2  0  0  0  0
 27 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 27  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 34 37  1  0  0  0  0
M  END
>  <Mol_ID> (446)
679

>  <Formula> (446)
C26H20F3N7O

>  <MolWeight> (446)
503.4785096

>  <Cat> (446)
S2202

>  <Name> (446)
NVP-BHG712

>  <Synonyms> (446)
N/A

>  <Target> (446)
VEGFR, Src, Raf, Bcr-Abl

>  <Form> (446)
Free Base

>  <CAS> (446)
940310-85-0

>  <URL> (446)
http://www.selleckchem.com/products/NVP-BHG712.html

$$$$
OSI 420.cdx
csChFnd80/03062013462D

 29 30  0  0  0  0  0  0  0  0999 V2000
    8.4828    3.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    1.9250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    1.2250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    1.9250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    3.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    4.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    5.4201    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    6.8201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    7.5201    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    8.9201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    9.6201    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    8.9201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    7.5201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    9.6201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    8.9201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    7.5201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    6.8201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.6177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.8226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.9177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.6177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.9177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.5226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.8226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.5226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.2274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.9274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.6177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9140    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  8  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 13  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 19 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
  2 26  1  0  0  0  0
 26 27  3  0  0  0  0
 22 28  1  0  0  0  0
M  END
>  <Mol_ID> (447)
680

>  <Formula> (447)
C21H22ClN3O4

>  <MolWeight> (447)
415.87008

>  <Cat> (447)
S2205

>  <Name> (447)
OSI-420 (Desmethyl Erlotinib)

>  <Synonyms> (447)
CP-473420 

>  <Target> (447)
EGFR

>  <Form> (447)
Hydrochloride

>  <CAS> (447)
183320-51-6

>  <URL> (447)
http://www.selleckchem.com/products/OSI-420-Desmethyl-Erlotinib,CP-473420.html

$$$$
Formestane.cdx
csChFnd80/03062013462D

 25 28  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    5.5951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    3.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    6.0278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0330    7.3546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.8903    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4162    6.9826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.7951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4162    2.8076    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
  3 19  1  0  0  0  0
 17 20  2  0  0  0  0
  5 21  1  1  0  0  0
  9 22  1  1  0  0  0
 12 23  1  1  0  0  0
 10 24  1  6  0  0  0
 11 25  1  6  0  0  0
M  END
>  <Mol_ID> (448)
682

>  <Formula> (448)
C19H26O3

>  <MolWeight> (448)
302.40794

>  <Cat> (448)
S2208

>  <Name> (448)
Formestane

>  <Synonyms> (448)
Lentaron(R), 17-dione, CGP-32349, NSC 282175 

>  <Target> (448)
Aromatase 

>  <Form> (448)
Free Base

>  <CAS> (448)
566-48-3

>  <URL> (448)
http://www.selleckchem.com/products/Formestane.html

$$$$
AZ 960.cdx
csChFnd80/03062013462D

 26 28  0  0  0  0  0  0  0  0999 V2000
    2.4138    9.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4138    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6262    7.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8387    8.3903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8387    9.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6262   10.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6262   11.8854    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2056    7.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0469   10.4879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2551    9.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4015    8.3980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7709    8.1069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4709    9.3193    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5341   10.3597    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3383    6.8324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6262    6.2951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8387    5.5951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8387    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6262    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6262    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8387    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0511    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0511    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0469    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8387    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.9976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  2  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  2  0  0  0  0
 12 15  1  0  0  0  0
  3 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 18  1  0  0  0  0
 17 24  1  1  0  0  0
 21 25  1  0  0  0  0
  8 26  3  0  0  0  0
M  END
>  <Mol_ID> (449)
683

>  <Formula> (449)
C18H16F2N6

>  <MolWeight> (449)
354.3566464

>  <Cat> (449)
S2214

>  <Name> (449)
AZ 960

>  <Synonyms> (449)
N/A

>  <Target> (449)
JAK

>  <Form> (449)
Free Base

>  <CAS> (449)
905586-69-8

>  <URL> (449)
http://www.selleckchem.com/products/AZ-960.html

$$$$
DAPT.cdx
csChFnd80/03062013462D

 31 32  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.1927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    3.4927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4702    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    3.4927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    4.1903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3116    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3116    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5198    4.1903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7280    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7280    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9362    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    5.5879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9404    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    5.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3158    6.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3158    7.6854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    8.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    7.6854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    6.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  3  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  6  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 15 24  2  0  0  0  0
 21 25  1  0  0  0  0
 17 26  1  1  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 26  1  0  0  0  0
M  END
>  <Mol_ID> (450)
684

>  <Formula> (450)
C23H26F2N2O4

>  <MolWeight> (450)
432.4603464

>  <Cat> (450)
S2215

>  <Name> (450)
DAPT (GSI-IX)

>  <Synonyms> (450)
GSI-IX

>  <Target> (450)
Gamma-secretase, Beta Amyloid

>  <Form> (450)
Free Base

>  <CAS> (450)
208255-80-5

>  <URL> (450)
http://www.selleckchem.com/products/DAPT-GSI-IX.html

$$$$
Mubritinib.cdx
csChFnd80/03062013462D

 34 37  0  0  0  0  0  0  0  0999 V2000
    2.4207    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    2.0927    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6951    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7534    3.6233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6902    4.6637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9902    5.8761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6208    5.5850    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5576    7.1506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9451    7.2965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5126    8.5710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9049    8.7173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4743    9.9963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6514   11.1289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2591   10.9826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6897    9.7036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2189   12.4035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6064   12.5493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1738   13.8238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5613   13.9696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1288   15.2442    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.4982   15.5352    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.6445   16.9276    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.3656   17.4970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4288   16.4566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  5 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 13  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 20  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 30  1  0  0  0  0
M  END
>  <Mol_ID> (451)
685

>  <Formula> (451)
C25H23F3N4O2

>  <MolWeight> (451)
468.4709296

>  <Cat> (451)
S2216

>  <Name> (451)
Mubritinib (TAK 165)

>  <Synonyms> (451)
TAK 165, TAK165

>  <Target> (451)
HER2

>  <Form> (451)
Free Base

>  <CAS> (451)
366017-09-6

>  <URL> (451)
http://www.selleckchem.com/products/Mubritinib-TAK-165.html

$$$$
irinotecan.cdx
csChFnd80/03062013462D

 47 49  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.4532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.2407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.2407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    3.4532    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    4.6656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    4.6656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1951    3.4532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8951    2.2407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2951    2.2407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9951    3.4532    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2951    4.6656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8951    4.6656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3903    3.4532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0878    4.6614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0878    2.2449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4878    4.6614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1878    3.4490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5878    3.4490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2878    4.6614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5878    5.8738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1878    5.8738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6878    4.6614    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.3878    5.8738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6878    7.0863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2878    7.0863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5903    8.2945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1951    8.2945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7573    6.1649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9036    7.5572    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.6246    8.1267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8899    5.3420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1688    5.9114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3152    7.3038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1826    8.1267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3015    5.0885    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.5804    5.6580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7268    7.0503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5941    7.8732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3284    9.5142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.7091    4.8379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3115    4.0986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0917    3.9388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3115    2.6986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7518    1.0938    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   12.0545    4.1279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6546    4.1279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3546    2.7280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  7  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 20  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 23 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 24  1  0  0  0  0
 28 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 29  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 33  1  0  0  0  0
 34 39  2  0  0  0  0
 36 40  2  0  0  0  0
 35 41  1  6  0  0  0
 35 42  1  1  0  0  0
 41 43  1  0  0  0  0
M  END
>  <Mol_ID> (452)
686

>  <Formula> (452)
C33H45ClN4O9

>  <MolWeight> (452)
677.1848

>  <Cat> (452)
S2217

>  <Name> (452)
Irinotecan HCl Trihydrate (Campto)

>  <Synonyms> (452)
CPT 11, Camptosar, Campto, Irinotecan 

>  <Target> (452)
Topoisomerase

>  <Form> (452)
HCl & trihydrat

>  <CAS> (452)
136572-09-3

>  <URL> (452)
http://www.selleckchem.com/products/Irinotecan-Hcl-Trihydrate-Campto.html

$$$$
PP442.cdx
csChFnd80/03062013462D

 23 26  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.1963    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0963    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.7963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    2.3636    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    3.4963    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    4.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.2914    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1875    1.0368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2539    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5521    0.7467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1875    5.9558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5190    6.3884    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5190    7.7884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1875    8.2210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3646    7.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5594    8.7252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2683   10.0946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9368   10.5272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8964    9.5904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6467   11.8918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 14  2  0  0  0  0
 16 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
 21 23  1  0  0  0  0
M  END
>  <Mol_ID> (453)
687

>  <Formula> (453)
C16H16N6O

>  <MolWeight> (453)
308.33784

>  <Cat> (453)
S2218

>  <Name> (453)
Torkinib (PP242)

>  <Synonyms> (453)
TORKinib 

>  <Target> (453)
mTOR

>  <Form> (453)
Free Base

>  <CAS> (453)
1092351-67-1

>  <URL> (453)
http://www.selleckchem.com/products/PP242.html

$$$$
CYT 387.cdx
csChFnd80/03062013462D

 31 34  0  0  0  0  0  0  0  0999 V2000
    3.6331    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.8951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    4.8976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3200    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5324    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5324    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3200    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7406    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9489    6.2951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7406    8.3879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1571    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3653    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5709    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  7  1  0  0  0  0
  5 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 20  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  3  0  0  0  0
M  END
>  <Mol_ID> (454)
688

>  <Formula> (454)
C23H22N6O2

>  <MolWeight> (454)
414.45978

>  <Cat> (454)
S2219

>  <Name> (454)
Momelotinib (CYT387)

>  <Synonyms> (454)
CYT 11387 

>  <Target> (454)
JAK 

>  <Form> (454)
Free Base

>  <CAS> (454)
1056634-68-4

>  <URL> (454)
http://www.selleckchem.com/products/Cyt387.html

$$$$
SB 590885.cdx
csChFnd80/03062013462D

 34 38  0  0  0  0  0  0  0  0999 V2000
    8.2427    6.2826    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8904    5.9203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8171    4.5222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1241    4.0205    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0052    5.1085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6470    3.7623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8061    6.7983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0252    8.1810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9372    9.0621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6301    8.5604    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4111    7.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4991    6.2966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3996    4.3979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2255    3.6354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2988    2.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5462    1.6018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7203    2.3643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3088    1.2474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9444    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3272    0.2190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9309    1.4657    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3984    5.0355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0340    3.7881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4321    3.7148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1946    4.8889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5590    6.1363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1609    6.2096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5878    4.8159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3852    5.9607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7753    5.8426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5727    6.9874    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.9628    6.8693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9799    8.2504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.4265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  2  0  0  0  0
  3  6  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
  6 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17  6  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 16  1  0  0  0  0
 18 21  2  0  0  0  0
  5 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 22  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 21 34  1  0  0  0  0
M  END
>  <Mol_ID> (455)
689

>  <Formula> (455)
C27H27N5O2

>  <MolWeight> (455)
453.53558

>  <Cat> (455)
S2220

>  <Name> (455)
SB590885

>  <Synonyms> (455)
GSK2118436 

>  <Target> (455)
Raf

>  <Form> (455)
Free Base

>  <CAS> (455)
405554-55-4 

>  <URL> (455)
http://www.selleckchem.com/products/SB590885.html

$$$$
(-)-Epigallocatechin gallate.cdx
csChFnd80/03062013462D

 33 36  0  0  0  0  0  0  0  0999 V2000
    1.2082    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    5.5927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    6.2903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8413    7.6854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    5.5903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6827    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    7.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    7.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    9.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827   10.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    9.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620   10.4879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033   10.4879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 11  1  6  0  0  0
 10 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 12  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
 14 23  1  6  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
 25 29  1  0  0  0  0
 26 30  1  0  0  0  0
 27 31  1  0  0  0  0
 22 32  1  0  0  0  0
 20 33  1  0  0  0  0
M  END
>  <Mol_ID> (456)
690

>  <Formula> (456)
C22H18O11

>  <MolWeight> (456)
458.37172

>  <Cat> (456)
S2250

>  <Name> (456)
(-)-Epigallocatechin gallate

>  <Synonyms> (456)
EGCG

>  <Target> (456)
DNA Methyltransferase,HER2,Telomerase,EGFR

>  <Form> (456)
Free Base

>  <CAS> (456)
989-51-5

>  <URL> (456)
http://www.selleckchem.com/products/(-)-Epigallocatechin-gallate.html

$$$$
(+)-Usniacin.cdx
csChFnd80/03062013462D

 25 27  0  0  0  0  0  0  0  0999 V2000
    2.4165    2.9569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    1.5569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.8569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    1.5569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.9569    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6289    3.6569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.6544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.9569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    5.0496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.8593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    5.0520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1728    1.1243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9957    2.2569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1728    3.3895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3880    2.4032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9575    3.6822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1346    4.8148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7422    4.6685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9222    5.7972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7020    6.0893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3450    3.8280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2081    1.2745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6406    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5956    1.4204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9872    4.3444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  2 10  2  0  0  0  0
  6 11  1  0  0  0  0
  4 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  5  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 14  1  0  0  0  0
 18 19  1  0  0  0  0
 17 20  1  0  0  0  0
 16 21  1  0  0  0  0
 15 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
  5 25  1  6  0  0  0
M  END
>  <Mol_ID> (457)
691

>  <Formula> (457)
C18H16O7

>  <MolWeight> (457)
344.31544

>  <Cat> (457)
S2252

>  <Name> (457)
(+)-Usniacin (D-Usnic acid)

>  <Synonyms> (457)
D-Usnic acid

>  <Target> (457)
Others

>  <Form> (457)
Free Base

>  <CAS> (457)
7562-61-0

>  <URL> (457)
http://www.selleckchem.com/products/(+)-Usniacin(D-Usnic-acid).html

$$$$
AESCULIN.cdx
csChFnd80/03062013462D

 24 26  0  0  0  0  0  0  0  0999 V2000
    3.6289    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    8.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    8.3927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    8.3927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.5976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2082    3.4976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    1.3976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    2.0976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    3.4976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  9 12  2  0  0  0  0
  2 13  1  0  0  0  0
 14 13  1  1  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 14  1  0  0  0  0
 16 20  1  1  0  0  0
 18 21  1  1  0  0  0
 20 22  1  0  0  0  0
 17 23  1  6  0  0  0
 19 24  1  6  0  0  0
M  END
>  <Mol_ID> (458)
694

>  <Formula> (458)
C15H16O9

>  <MolWeight> (458)
340.28214

>  <Cat> (458)
S2258

>  <Name> (458)
Aesculin (Esculin)

>  <Synonyms> (458)
Esculin

>  <Target> (458)
Others

>  <Form> (458)
Free Base

>  <CAS> (458)
531-75-9

>  <URL> (458)
http://www.selleckchem.com/products/Aesculin(Esculin).html

$$$$
Andrographolide.cdx
csChFnd80/03062013462D

 26 28  0  0  0  0  0  0  0  0999 V2000
    2.0523    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0523    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2647    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4772    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4772    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2647    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2647    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4772    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6896    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6896    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8441    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6854    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    1.5876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8978    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8978    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1061    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3143    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5932    2.2281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5300    3.2685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8300    4.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4606    4.1899    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4238    5.1234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8833    0.8635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7047    3.1611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4772    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  4  1  0  0  0  0
  1 11  1  6  0  0  0
  4 12  1  6  0  0  0
  2 13  1  6  0  0  0
 10 14  1  6  0  0  0
 13 15  1  0  0  0  0
  9 16  2  0  0  0  0
 14 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 18  1  0  0  0  0
 22 23  1  0  0  0  0
 19 24  2  0  0  0  0
  2 25  1  1  0  0  0
  3 26  1  1  0  0  0
M  END
>  <Mol_ID> (459)
696

>  <Formula> (459)
C20H30O5

>  <MolWeight> (459)
350.4492

>  <Cat> (459)
S2261

>  <Name> (459)
Andrographolide

>  <Synonyms> (459)
N/A

>  <Target> (459)
NF-¦ÊB

>  <Form> (459)
Free Base

>  <CAS> (459)
5508-58-7

>  <URL> (459)
http://www.selleckchem.com/products/Andrographolide.html

$$$$
Apigenin.cdx
csChFnd80/03062013462D

 20 22  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  4  1  0  0  0  0
  6 11  1  0  0  0  0
  2 12  1  0  0  0  0
  7 13  2  0  0  0  0
  9 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 17 20  1  0  0  0  0
M  END
>  <Mol_ID> (460)
697

>  <Formula> (460)
C15H10O5

>  <MolWeight> (460)
270.2369

>  <Cat> (460)
S2262

>  <Name> (460)
Apigenin

>  <Synonyms> (460)
N/A

>  <Target> (460)
P450

>  <Form> (460)
Free Base

>  <CAS> (460)
520-36-5

>  <URL> (460)
http://www.selleckchem.com/products/Apigenin.html

$$$$
Ipriflavone.cdx
csChFnd80/03062013462D

 21 23  0  0  0  0  0  0  0  0999 V2000
    3.6247    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 10 15  2  0  0  0  0
  9 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
M  END
>  <Mol_ID> (461)
699

>  <Formula> (461)
C18H16O3

>  <MolWeight> (461)
280.31784

>  <Cat> (461)
S2422

>  <Name> (461)
Ipriflavone

>  <Synonyms> (461)
N/A 

>  <Target> (461)
Others

>  <Form> (461)
Free Base

>  <CAS> (461)
35212-22-7

>  <URL> (461)
http://www.selleckchem.com/products/ipriflavone.html

$$$$
PNU200577.cdx
csChFnd80/03062013462D

 25 26  0  0  0  0  0  0  0  0999 V2000
    4.8540    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2873    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2873    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    4.2097    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8582    4.9097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    6.3146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    7.0171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    7.0146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    4.9097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    4.2097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    4.9097    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    4.2097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    6.3097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    7.0097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    7.0097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    4.9097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  8  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
  9 16  1  0  0  0  0
  7 17  1  6  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 20 24  1  0  0  0  0
 20 25  1  0  0  0  0
M  END
>  <Mol_ID> (462)
703

>  <Formula> (462)
C22H31NO2

>  <MolWeight> (462)
341.48704

>  <Cat> (462)
S2659

>  <Name> (462)
5-hydroxymethyl tolterodine (PNU 200577)

>  <Synonyms> (462)
N/A

>  <Target> (462)
AChR 

>  <Form> (462)
Free Base

>  <CAS> (462)
207679-81-0

>  <URL> (462)
http://www.selleckchem.com/products/5-hydroxymethyl-tolterodine-pnu-200577.html

$$$$
Baicalin.cdx
csChFnd80/03062013462D

 32 35  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.1976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2082    2.7976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    2.0976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    4.1976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3284    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5408    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5408    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3284    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.7024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.9903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    6.9903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 13  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 19  1  0  0  0  0
 14 25  1  0  0  0  0
 18 26  2  0  0  0  0
  3 27  1  6  0  0  0
  1 28  1  6  0  0  0
  2 29  1  1  0  0  0
  6 30  1  1  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
M  END
>  <Mol_ID> (463)
704

>  <Formula> (463)
C21H18O11

>  <MolWeight> (463)
446.36102

>  <Cat> (463)
S2269

>  <Name> (463)
Baicalin

>  <Synonyms> (463)
N/A

>  <Target> (463)
GABA Receptor

>  <Form> (463)
Free Base

>  <CAS> (463)
21967-41-9

>  <URL> (463)
http://www.selleckchem.com/products/Baicalin.html

$$$$
VX 765.cdx
csChFnd80/03062013462D

 35 37  0  0  0  0  0  0  0  0999 V2000
   12.7846    5.2503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7846    3.8503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9970    3.1503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2095    3.8503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2095    5.2503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9970    5.9503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9970    1.7552    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   16.4177    3.1528    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5764    5.9479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3681    5.2503    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5764    7.3430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1599    5.9479    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9517    5.2503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7435    5.9479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9517    3.8552    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1599    7.3430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9517    8.0406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3681    8.0406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1599    8.7430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8191    3.0323    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2517    1.7008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6517    1.7008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0843    3.0323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6066    3.7323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3942    3.0323    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6066    5.1274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1860    3.7299    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0396    5.1222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6702    5.4133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9702    4.2008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9070    3.1604    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1028    6.6878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6169    1.7958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2901    1.3647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  1  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 12 16  1  6  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 15 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 15  1  0  0  0  0
 20 24  1  1  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 27 25  1  6  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 27  1  0  0  0  0
 29 32  2  0  0  0  0
 31 33  1  6  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
M  END
>  <Mol_ID> (464)
706

>  <Formula> (464)
C24H33ClN4O6

>  <MolWeight> (464)
508.99502

>  <Cat> (464)
S2228

>  <Name> (464)
Belnacasan (VX-765)

>  <Synonyms> (464)
N/A

>  <Target> (464)
Caspase

>  <Form> (464)
Free Base

>  <CAS> (464)
273404-37-8

>  <URL> (464)
http://www.selleckchem.com/products/VX-765.html

$$$$
Caffeic acid.cdx
csChFnd80/03062013462D

 13 13  0  0  0  0  0  0  0  0999 V2000
    1.2124    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    4.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    3.5073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    5.6073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
M  END
>  <Mol_ID> (465)
710

>  <Formula> (465)
C9H8O4

>  <MolWeight> (465)
180.15742

>  <Cat> (465)
S2277

>  <Name> (465)
Caffeic acid

>  <Synonyms> (465)
N/A

>  <Target> (465)
Others

>  <Form> (465)
Free Base

>  <CAS> (465)
331-39-5

>  <URL> (465)
http://www.selleckchem.com/products/Caffeic-acid.html

$$$$
Chlorogenic acid.cdx
csChFnd80/03062013462D

 25 26  0  0  0  0  0  0  0  0999 V2000
    1.2082    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.1927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    3.4927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.2927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.9927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    8.3879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.2951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    5.5879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  6  0  0  0
  3  8  1  6  0  0  0
  4  9  1  1  0  0  0
  6 10  1  1  0  0  0
  6 11  1  6  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
 19 23  1  0  0  0  0
 20 24  1  0  0  0  0
 14 25  2  0  0  0  0
M  END
>  <Mol_ID> (466)
711

>  <Formula> (466)
C16H18O9

>  <MolWeight> (466)
354.30872

>  <Cat> (466)
S2280

>  <Name> (466)
Chlorogenic acid

>  <Synonyms> (466)
N/A

>  <Target> (466)
Others

>  <Form> (466)
Free Base

>  <CAS> (466)
327-97-9

>  <URL> (466)
http://www.selleckchem.com/products/Chlorogenic-acid.html

$$$$
Cryptotanshinone.cdx
csChFnd80/03062013462D

 22 25  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937    3.5798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    4.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937    5.8451    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    6.1100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.5076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8248    7.1719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
 14 20  2  0  0  0  0
 13 21  2  0  0  0  0
 17 22  1  1  0  0  0
M  END
>  <Mol_ID> (467)
714

>  <Formula> (467)
C19H20O3

>  <MolWeight> (467)
296.3603

>  <Cat> (467)
S2285

>  <Name> (467)
Cryptotanshinone

>  <Synonyms> (467)
N/A

>  <Target> (467)
STAT

>  <Form> (467)
Free Base

>  <CAS> (467)
35825-57-1

>  <URL> (467)
http://www.selleckchem.com/products/Cryptotanshinone.html

$$$$
Cyclosporin A.cdx
csChFnd80/03062013462D

 85 85  0  0  0  0  0  0  0  0999 V2000
    4.8497    8.4171    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    6.3097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    7.0122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    8.4171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    9.1195    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4997    6.3097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7164    7.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7164    8.4171    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4997    9.1195    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9330    6.3097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1497    7.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1497    8.4171    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9330    9.1195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5830    7.0122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5830    8.4171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3663    9.1195    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.7997    6.3097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0163    7.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0163    8.4171    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.7997    9.1195    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.4496    7.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4496    8.4171    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.2330    9.1195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3122    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    4.9073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    4.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    4.9073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    2.8049    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664   10.5195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.1171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540   11.2195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540   12.6195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415   10.5195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4997   10.5195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3663   10.5244    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1497   11.2268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9330   10.5195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5788   11.2244    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5788   12.6292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3621   13.3317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3621   14.7366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1455   15.4390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2330   10.5195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6621    9.1171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.1024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2873    2.8049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4997    2.1049    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7121    2.8049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9246    2.1049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1370    2.8049    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3494    2.1049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5619    2.8049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7743    2.1049    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.9867    2.8049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1992    2.1049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4116    2.8049    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.4116    4.2098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    2.1049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1370    4.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4997    0.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7743    0.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6241    2.1049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2873    4.2049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9246    0.7049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3494    4.9049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3494    6.3049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3494    0.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5619    4.2049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5619    0.0049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9867    0.0049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7065    5.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1992    0.7049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6241    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4116    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8365    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1141    5.4264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5189    5.4264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.8165    4.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9837   11.2244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  6  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14  9  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 13  1  1  0  0  0
 18 19  1  0  0  0  0
 20 19  1  6  0  0  0
 20 21  1  0  0  0  0
 21 16  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 20  1  0  0  0  0
  2 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 26 30  1  0  0  0  0
 25 31  1  1  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
  6 35  1  1  0  0  0
  1 36  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 10 40  1  0  0  0  0
 17 41  1  0  0  0  0
 41 42  1  6  0  0  0
 14 43  2  0  0  0  0
 41 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 24 49  2  0  0  0  0
 23 50  1  0  0  0  0
 29 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
 62 63  1  0  0  0  0
 29 64  1  6  0  0  0
 56 65  1  6  0  0  0
 53 66  1  1  0  0  0
 59 67  1  1  0  0  0
 62 68  1  1  0  0  0
 52 69  2  0  0  0  0
 55 70  2  0  0  0  0
 65 71  1  0  0  0  0
 71 72  1  0  0  0  0
 57 73  1  0  0  0  0
 58 74  2  0  0  0  0
 67 75  1  0  0  0  0
 67 76  1  0  0  0  0
 71 77  1  0  0  0  0
 61 78  2  0  0  0  0
 68 79  1  0  0  0  0
 79 80  1  0  0  0  0
 79 81  1  0  0  0  0
 63 82  1  0  0  0  0
 82 22  1  0  0  0  0
 82 83  2  0  0  0  0
 63 84  1  0  0  0  0
 44 85  1  1  0  0  0
M  END
>  <Mol_ID> (468)
716

>  <Formula> (468)
C62H111N11O12

>  <MolWeight> (468)
1202.61124

>  <Cat> (468)
S2286

>  <Name> (468)
Cyclosporin A

>  <Synonyms> (468)
Cyclosporine A

>  <Target> (468)
phosphatase

>  <Form> (468)
Free Base

>  <CAS> (468)
59865-13-3

>  <URL> (468)
http://www.selleckchem.com/products/Cyclosporin-A(Cyclosporine-A).html

$$$$
dihydroartemisinin.cdx
csChFnd80/03062013462D

 23 26  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    5.5951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    6.2951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    1.3951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8843    3.6338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4918    4.8951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8843    6.1565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5194    6.4680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.9951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8869    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6273    2.5052    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4148    5.1851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2793    5.5951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  4  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14  5  1  0  0  0  0
  6 15  1  1  0  0  0
  5 16  1  1  0  0  0
 12 17  1  1  0  0  0
  8 18  1  1  0  0  0
  3 19  1  1  0  0  0
  7 20  1  6  0  0  0
 10 21  1  6  0  0  0
  4 22  1  1  0  0  0
 12 23  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <Mol_ID> (469)
718

>  <Formula> (469)
C15H24O5

>  <MolWeight> (469)
284.34806

>  <Cat> (469)
S2290

>  <Name> (469)
Dihydroartemisinin (DHA)

>  <Synonyms> (469)
N/A 

>  <Target> (469)
Others

>  <Form> (469)
Free Base

>  <CAS> (469)
71939-50-9

>  <URL> (469)
http://www.selleckchem.com/products/Dihydroartemisinin(DHA).html

$$$$
Emodin.cdx
csChFnd80/03062013462D

 20 22  0  0  0  0  0  0  0  0999 V2000
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  2  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  5  1  0  0  0  0
  7 15  1  0  0  0  0
  9 16  1  0  0  0  0
  6 17  2  0  0  0  0
  3 18  2  0  0  0  0
 14 19  1  0  0  0  0
 12 20  1  0  0  0  0
M  END
>  <Mol_ID> (470)
720

>  <Formula> (470)
C15H10O5

>  <MolWeight> (470)
270.2369

>  <Cat> (470)
S2295

>  <Name> (470)
Emodin

>  <Synonyms> (470)
N/A

>  <Target> (470)
Dehydrogenase

>  <Form> (470)
Free Base

>  <CAS> (470)
518-82-1

>  <URL> (470)
http://www.selleckchem.com/products/Emodin.html

$$$$
Enoxolone.cdx
csChFnd80/03062013462D

 38 42  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    5.5951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4828    6.2951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9077    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    8.3951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4828    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    6.9951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2183    3.0851    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.6951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.7951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7053    9.3851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6852    9.3851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8977    8.6851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6852   10.7851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 12  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 18  1  0  0  0  0
  2 23  1  1  0  0  0
  3 24  1  0  0  0  0
  5 25  1  1  0  0  0
  9 26  1  1  0  0  0
 18 27  1  1  0  0  0
 17 28  1  1  0  0  0
  2 29  1  6  0  0  0
  3 30  1  0  0  0  0
  4 31  1  6  0  0  0
 10 32  1  6  0  0  0
 11 33  1  6  0  0  0
 21 34  1  6  0  0  0
 21 35  1  1  0  0  0
 14 36  2  0  0  0  0
 35 37  1  0  0  0  0
 35 38  2  0  0  0  0
M  END
>  <Mol_ID> (471)
721

>  <Formula> (471)
C30H46O4

>  <MolWeight> (471)
470.68384

>  <Cat> (471)
S2296

>  <Name> (471)
Enoxolone (Glycyrrhetin)

>  <Synonyms> (471)
Glycyrrhetin, Uralenic acid 

>  <Target> (471)
Dehydrogenase

>  <Form> (471)
Free Base

>  <CAS> (471)
471-53-4

>  <URL> (471)
http://www.selleckchem.com/products/Enoxolone(Glycyrrhetin).html

$$$$
10-Hydroxycamptothecin.cdx
csChFnd80/03062013462D

 27 31  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3894    0.2674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2123    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3894    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6047    1.5463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1741    2.8253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3512    3.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9589    3.8116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5664    2.9716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1359    4.2506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3130    5.3832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9206    5.2369    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4247    0.4176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8804    6.6578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5683    5.5992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2073    6.9468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9206    6.6369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  9  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 13  2  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 16  1  0  0  0  0
  2 22  1  0  0  0  0
 14 23  2  0  0  0  0
 20 24  2  0  0  0  0
 21 25  1  0  0  0  0
 25 26  1  0  0  0  0
 21 27  1  6  0  0  0
M  END
>  <Mol_ID> (472)
722

>  <Formula> (472)
C20H16N2O5

>  <MolWeight> (472)
364.35144

>  <Cat> (472)
S2423

>  <Name> (472)
10-Hydroxycamptothecin

>  <Synonyms> (472)
N/A 

>  <Target> (472)
Topoisomerase

>  <Form> (472)
Free Base

>  <CAS> (472)
19685-09-7

>  <URL> (472)
http://www.selleckchem.com/products/10-hydroxycamptothecin.html

$$$$
Fisetin.cdx
csChFnd80/03062013462D

 21 23  0  0  0  0  0  0  0  0999 V2000
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  2  1  0  0  0  0
  4 11  1  0  0  0  0
  7 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 17 20  1  0  0  0  0
 16 21  1  0  0  0  0
M  END
>  <Mol_ID> (473)
723

>  <Formula> (473)
C15H10O6

>  <MolWeight> (473)
286.2363

>  <Cat> (473)
S2298

>  <Name> (473)
Fisetin (Fustel)

>  <Synonyms> (473)
Fustel, Viset

>  <Target> (473)
Sirtuin

>  <Form> (473)
Free Base

>  <CAS> (473)
528-48-3

>  <URL> (473)
http://www.selleckchem.com/products/Fisetin(Fustel).html

$$$$
Formononetin.cdx
csChFnd80/03062013462D

 20 22  0  0  0  0  0  0  0  0999 V2000
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.7024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  2  1  0  0  0  0
  4 11  1  0  0  0  0
  7 12  2  0  0  0  0
  8 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (474)
724

>  <Formula> (474)
C16H12O4

>  <MolWeight> (474)
268.26408

>  <Cat> (474)
S2299

>  <Name> (474)
Formononetin (Formononetol)

>  <Synonyms> (474)
Biochanin B, Formononetol 

>  <Target> (474)
Others

>  <Form> (474)
Free Base

>  <CAS> (474)
485-72-3

>  <URL> (474)
http://www.selleckchem.com/products/Formononetin(Formononetol).html

$$$$

csChFnd80/03062013462D

 67 73  0  0  0  0  0  0  0  0999 V2000
    8.8495  -10.2925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8495  -11.6925    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0619  -12.3925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2743  -11.6925    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.2743  -10.2925    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.0619   -9.5925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4868  -12.3925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6992  -11.6925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6992  -10.2925    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.4868   -9.5925    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.9116   -9.5925    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.9116   -8.1925    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.6992   -7.4925    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.4868   -8.1925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2431  -10.0251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0660   -8.8925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2431   -7.7599    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6412  -12.3900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4330  -11.6925    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.2743   -8.8925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6992   -8.8925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6992   -6.0973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9116   -6.7925    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4330  -10.2925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2206   -9.5925    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0081  -10.2925    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0081  -11.6925    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2206  -12.3925    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7999   -9.5949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2206  -13.7876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2743  -13.0925    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4868  -10.9925    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9116  -10.9925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7999  -12.3900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2206   -8.1973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4330   -7.4973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6742   -6.4330    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.0436   -6.1419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2561   -6.8419    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.2561   -8.2419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.4685   -8.9419    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.6809   -8.2419    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.6809   -6.8419    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.4685   -6.1419    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.6642   -7.4229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8892   -6.1443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.4685  -10.3371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6809  -11.0371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.6809  -12.4371    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.4685  -13.1371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.4685  -14.5371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6809  -15.2371    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   22.8934  -14.5371    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.8934  -13.1371    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   24.1016  -15.2346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.4685   -4.7468    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.8892   -8.9395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.1016  -12.4395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.6809  -16.6322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3619  -13.6049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619  -13.6049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9742   -5.2206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5742   -5.2206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8742   -4.0081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4742   -4.0081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7767   -2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7767   -5.2163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 17 16  1  1  0  0  0
 17 12  1  0  0  0  0
  2 18  1  1  0  0  0
 19 18  1  1  0  0  0
  5 20  1  1  0  0  0
  9 21  1  1  0  0  0
 13 22  1  1  0  0  0
 12 23  1  1  0  0  0
 19 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 19  1  0  0  0  0
 26 29  1  6  0  0  0
 28 30  1  6  0  0  0
  4 31  1  6  0  0  0
 10 32  1  6  0  0  0
 11 33  1  6  0  0  0
 27 34  1  1  0  0  0
 25 35  1  1  0  0  0
 35 36  1  0  0  0  0
 17 37  1  0  0  0  0
 37 38  1  0  0  0  0
 39 38  1  1  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 39  1  0  0  0  0
 37 45  1  1  0  0  0
 43 46  1  1  0  0  0
 41 47  1  1  0  0  0
 47 48  1  0  0  0  0
 49 48  1  1  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 49  1  0  0  0  0
 53 55  1  1  0  0  0
 44 56  1  6  0  0  0
 42 57  1  6  0  0  0
 54 58  1  6  0  0  0
 52 59  1  6  0  0  0
  3 60  1  0  0  0  0
  3 61  1  0  0  0  0
 37 62  1  0  0  0  0
 62 63  1  0  0  0  0
 63 64  1  0  0  0  0
 64 65  2  0  0  0  0
 65 66  1  0  0  0  0
 65 67  1  0  0  0  0
M  END
>  <Mol_ID> (475)
728

>  <Formula> (475)
C47H80O17

>  <MolWeight> (475)
917.1279

>  <Cat> (475)
S2306

>  <Name> (475)
Gynostemma Extract

>  <Synonyms> (475)
N/A

>  <Target> (475)
Others

>  <Form> (475)
Free Base

>  <CAS> (475)
80321-63-7 

>  <URL> (475)
http://www.selleckchem.com/products/Gynostemma-Extract.html

$$$$
Tolbutamide.cdx
csChFnd80/03062013462D

 18 18  0  0  0  0  0  0  0  0999 V2000
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.7622    4.7124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3622    2.2876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  7  8  2  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  1  7  1  0  0  0  0
  4 11  1  0  0  0  0
 12 13  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 14 15  1  0  0  0  0
 12 14  1  0  0  0  0
 10 12  1  0  0  0  0
M  END
>  <Mol_ID> (476)
730

>  <Formula> (476)
C12H18N2O3S

>  <MolWeight> (476)
270.34792

>  <Cat> (476)
S2443

>  <Name> (476)
Tolbutamide

>  <Synonyms> (476)
N/A 

>  <Target> (476)
Potassium Channel 

>  <Form> (476)
Free Base

>  <CAS> (476)
64-77-7

>  <URL> (476)
http://www.selleckchem.com/products/tolbutamide.html

$$$$
Hesperidin.cdx
csChFnd80/03062013462D

 43 47  0  0  0  0  0  0  0  0999 V2000
    7.2704    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4828    1.3951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6953    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6953    3.4951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4828    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.5951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.2951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2082    5.5951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2082    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9077    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1201    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1201    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3326    8.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3326    9.7951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1201   10.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    9.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5408   10.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7532    9.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9657   10.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9657   11.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7532   12.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5408   11.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    7.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   10.4927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7532   13.9879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1739   12.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1739   13.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    8.3927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  1  0  0  0
  7  8  1  0  0  0  0
  2  9  1  6  0  0  0
 10  8  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  1  6  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 11  1  0  0  0  0
  5 17  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 19  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 22  1  0  0  0  0
 25 28  1  1  0  0  0
  3 29  1  1  0  0  0
 15 30  1  1  0  0  0
 28 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 28  1  0  0  0  0
 16 36  1  6  0  0  0
 14 37  1  6  0  0  0
  4 38  1  6  0  0  0
 27 39  2  0  0  0  0
 34 40  1  0  0  0  0
 33 41  1  0  0  0  0
 41 42  1  0  0  0  0
 23 43  1  0  0  0  0
M  END
>  <Mol_ID> (477)
732

>  <Formula> (477)
C28H34O15

>  <MolWeight> (477)
610.56056

>  <Cat> (477)
S2309

>  <Name> (477)
Hesperidin

>  <Synonyms> (477)
N/A

>  <Target> (477)
NULL

>  <Form> (477)
Free Base

>  <CAS> (477)
520-26-3

>  <URL> (477)
http://www.selleckchem.com/products/Hesperidin.html

$$$$
Honokiol.cdx
csChFnd80/03062013462D

 20 21  0  0  0  0  0  0  0  0999 V2000
    2.0951    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7951    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1951    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8951    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1951    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7951    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2903    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9903    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3903    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0903    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3903    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9903    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    3.6289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2927    6.0496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0879    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4879    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1854    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0976    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6976    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
  1 13  1  0  0  0  0
 12 14  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
  2 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
M  END
>  <Mol_ID> (478)
733

>  <Formula> (478)
C18H18O2

>  <MolWeight> (478)
266.33432

>  <Cat> (478)
S2310

>  <Name> (478)
Honokiol

>  <Synonyms> (478)
N/A

>  <Target> (478)
Akt, MEK

>  <Form> (478)
Free Base

>  <CAS> (478)
35354-74-6

>  <URL> (478)
http://www.selleckchem.com/products/Honokiol.html

$$$$
Hyodeoxycholic acid.cdx
csChFnd80/03062013462D

 32 35  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    5.5951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    3.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    6.0278    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.6951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.8951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0330    7.3546    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.7951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.7951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0995    8.3914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3977    7.6447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6101    6.9447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8183    7.6423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0265    6.9447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8183    9.0374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  5 18  1  1  0  0  0
  4 19  1  1  0  0  0
  9 20  1  1  0  0  0
 12 21  1  1  0  0  0
 17 22  1  1  0  0  0
  2 23  1  6  0  0  0
  7 24  1  6  0  0  0
 10 25  1  6  0  0  0
 11 26  1  6  0  0  0
 22 27  1  6  0  0  0
 22 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
M  END
>  <Mol_ID> (479)
734

>  <Formula> (479)
C24H40O4

>  <MolWeight> (479)
392.572

>  <Cat> (479)
S2311

>  <Name> (479)
Hyodeoxycholic acid (HDCA)

>  <Synonyms> (479)
3¦Á,6¦Á-Dihydroxy-5¦Â-cholan-24-oic acid, HDCA 

>  <Target> (479)
Others

>  <Form> (479)
Free Base

>  <CAS> (479)
83-49-8

>  <URL> (479)
http://www.selleckchem.com/products/Hyodeoxycholic-acid(HDCA).html

$$$$
Indole-3-carbinol.cdx
csChFnd80/03062013462D

 11 12  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7563    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7563    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1875    3.8595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5398    4.2218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  6  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <Mol_ID> (480)
736

>  <Formula> (480)
C9H9NO

>  <MolWeight> (480)
147.17386

>  <Cat> (480)
S2313

>  <Name> (480)
Indole-3-carbinol

>  <Synonyms> (480)
N/A

>  <Target> (480)
NF-¦ÊB

>  <Form> (480)
Free Base

>  <CAS> (480)
700-06-1

>  <URL> (480)
http://www.selleckchem.com/products/Indole-3-carbinol.html

$$$$
Kaempferol.cdx
csChFnd80/03062013462D

 21 23  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 12 13  2  0  0  0  0
 13  9  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 13  1  0  0  0  0
  1 18  1  0  0  0  0
  3 19  1  0  0  0  0
  7 20  2  0  0  0  0
 15 21  1  0  0  0  0
M  END
>  <Mol_ID> (481)
737

>  <Formula> (481)
C15H10O6

>  <MolWeight> (481)
286.2363

>  <Cat> (481)
S2314

>  <Name> (481)
Kaempferol

>  <Synonyms> (481)
N/A

>  <Target> (481)
Estrogen/progestogen Receptor modulator

>  <Form> (481)
Free Base

>  <CAS> (481)
520-18-3

>  <URL> (481)
http://www.selleckchem.com/products/Kaempferol.html

$$$$
Limonin.cdx
csChFnd80/03062013462D

 37 43  0  0  0  0  0  0  0  0999 V2000
    8.7460    3.8849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7460    5.2849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5335    5.9849    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3211    5.2849    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3211    3.8849    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5335    3.1849    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1086    5.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8962    5.2849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8962    3.8849    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1086    3.1849    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6838    3.1849    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6838    1.7849    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8962    1.0849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1086    1.7849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    3.6175    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5294    2.4849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    1.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9212    4.9444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8547    5.9812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2194    5.6911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3838    4.3974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1086    4.5849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3211    2.4849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9542    3.1874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3169    1.0874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6838    0.3849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8962    2.4849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3211    6.6849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5335    7.3801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6661    8.2030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2335    9.5344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8335    9.5344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4009    8.2030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.9799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4236    7.3080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3623    0.3623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7146    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 11 21  1  1  0  0  0
 20 21  1  0  0  0  0
 10 22  1  1  0  0  0
  5 23  1  1  0  0  0
  6 23  1  1  0  0  0
  1 24  2  0  0  0  0
 14 25  2  0  0  0  0
 12 26  1  6  0  0  0
  9 27  1  6  0  0  0
  4 28  1  6  0  0  0
  3 29  1  6  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 29  1  0  0  0  0
 15 34  1  6  0  0  0
 19 35  2  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
M  END
>  <Mol_ID> (482)
740

>  <Formula> (482)
C26H30O8

>  <MolWeight> (482)
470.5116

>  <Cat> (482)
S2319

>  <Name> (482)
Limonin

>  <Synonyms> (482)
N/A

>  <Target> (482)
Others

>  <Form> (482)
Free Base

>  <CAS> (482)
1180-71-8

>  <URL> (482)
http://www.selleckchem.com/products/Limonin.html

$$$$
Luteolin.cdx
csChFnd80/03062013462D

 21 23  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    7.6879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  3 12  1  0  0  0  0
  7 13  2  0  0  0  0
  9 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 18 20  1  0  0  0  0
 17 21  1  0  0  0  0
M  END
>  <Mol_ID> (483)
741

>  <Formula> (483)
C15H10O6

>  <MolWeight> (483)
286.2363

>  <Cat> (483)
S2320

>  <Name> (483)
Luteolin

>  <Synonyms> (483)
3',4',5,7-Tetrahydroxyflavone, Luteoline, Luteolol

>  <Target> (483)
PDE

>  <Form> (483)
Free Base

>  <CAS> (483)
491-70-3 

>  <URL> (483)
http://www.selleckchem.com/products/Luteolin(Luteolol).html

$$$$
matrine.cdx
csChFnd80/03062013462D

 22 25  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2166    6.9976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  6  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
 17 18  2  0  0  0  0
  6 19  1  6  0  0  0
 10 20  1  6  0  0  0
 11 21  1  1  0  0  0
  5 22  1  6  0  0  0
M  END
>  <Mol_ID> (484)
743

>  <Formula> (484)
C15H24N2O

>  <MolWeight> (484)
248.36386

>  <Cat> (484)
S2322

>  <Name> (484)
Matrine ((+)-Matrine)

>  <Synonyms> (484)
(+)-Matrine

>  <Target> (484)
Opioid Receptor

>  <Form> (484)
Free Base

>  <CAS> (484)
519-02-8 

>  <URL> (484)
http://www.selleckchem.com/products/Matrine((+)-Matrine).html

$$$$
Morin.cdx
csChFnd80/03062013462D

 23 24  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.4771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.0771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.3771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.0771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.4771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.1771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.3771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.0771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.4771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.1771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.1747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.9819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.9819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.3795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    5.1747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    4.4747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    5.1747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    6.5747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    7.2747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    6.5747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    7.2722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    7.2722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1659    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  3 12  1  0  0  0  0
  7 13  2  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 18 21  1  0  0  0  0
 20 22  1  0  0  0  0
M  END
>  <Mol_ID> (485)
744

>  <Formula> (485)
C15H12O8

>  <MolWeight> (485)
320.25098

>  <Cat> (485)
S2325

>  <Name> (485)
Morin hydrate (Aurantica)

>  <Synonyms> (485)
N/A

>  <Target> (485)
Others

>  <Form> (485)
Hydrate

>  <CAS> (485)
6202-27-3

>  <URL> (485)
http://www.selleckchem.com/products/Morin-hydrate(Aurantica).html

$$$$
Myricetin.cdx
csChFnd80/03062013462D

 23 25  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    7.6879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  3 12  1  0  0  0  0
  7 13  2  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 17 23  1  0  0  0  0
M  END
>  <Mol_ID> (486)
745

>  <Formula> (486)
C15H10O8

>  <MolWeight> (486)
318.2351

>  <Cat> (486)
S2326

>  <Name> (486)
Myricetin (Cannabiscetin)

>  <Synonyms> (486)
Cannabiscetin, Myricetol, Myricitin

>  <Target> (486)
NULL

>  <Form> (486)
Free Base

>  <CAS> (486)
529-44-2

>  <URL> (486)
http://www.selleckchem.com/products/Myricetin(Cannabiscetin).html

$$$$
Naringin.cdx
csChFnd80/03062013462D

 41 45  0  0  0  0  0  0  0  0999 V2000
    6.1009    9.3680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1009    7.9680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3134    7.2680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5258    7.9680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5258    9.3680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3134   10.0680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7382    7.2680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9507    7.9680    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9507    9.3680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7382   10.0680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1589    7.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7382   11.4631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1589    5.8704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3713    5.1704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5838    5.8704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5838    7.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3713    7.9704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3134   11.4631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7920    5.1728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8927    7.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1927    6.0580    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7927    6.0580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0927    4.8455    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7927    3.6331    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1927    3.6331    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8927    4.8455    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8927    2.4207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2927    2.4207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9927    3.6331    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2927    4.8455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9927    1.2082    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3927    1.2082    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.0927    2.4207    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3927    3.6331    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6976    4.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0903    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2951    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0903    4.8413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4879    2.4207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0951    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.0538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  1  0  0  0
 10 12  2  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 11  1  0  0  0  0
  6 18  1  0  0  0  0
 15 19  1  0  0  0  0
  2 20  1  0  0  0  0
 21 20  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 21  1  0  0  0  0
 25 27  1  1  0  0  0
 28 29  1  0  0  0  0
 29 30  1  1  0  0  0
 26 30  1  6  0  0  0
 28 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 29  1  0  0  0  0
 23 35  1  1  0  0  0
 32 36  1  1  0  0  0
 31 37  1  6  0  0  0
 34 38  1  6  0  0  0
 33 39  1  6  0  0  0
 24 40  1  6  0  0  0
 35 41  1  0  0  0  0
M  END
>  <Mol_ID> (487)
748

>  <Formula> (487)
C27H32O14

>  <MolWeight> (487)
580.53458

>  <Cat> (487)
S2329

>  <Name> (487)
Naringin (Naringoside)

>  <Synonyms> (487)
Naringoside, Naringenine-7-rhamnosidoglucoside 

>  <Target> (487)
P450 (e.g. CYP17)

>  <Form> (487)
Free Base

>  <CAS> (487)
10236-47-2 

>  <URL> (487)
http://www.selleckchem.com/products/Naringin(Naringoside).html

$$$$
Nobiletin.cdx
csChFnd80/03062013462D

 29 31  0  0  0  0  0  0  0  0999 V2000
    2.4207    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.2878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.6976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.6976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    6.9879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242    6.2878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  6 12  1  0  0  0  0
 11 13  1  0  0  0  0
  2 14  1  0  0  0  0
 14 15  1  0  0  0  0
  3 16  1  0  0  0  0
 16 17  1  0  0  0  0
  7 18  2  0  0  0  0
 12 19  1  0  0  0  0
  9 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 20  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 22 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
>  <Mol_ID> (488)
750

>  <Formula> (488)
C21H22O8

>  <MolWeight> (488)
402.39458

>  <Cat> (488)
S2333

>  <Name> (488)
Nobiletin (Hexamethoxyflavone)

>  <Synonyms> (488)
N/A 

>  <Target> (488)
MMP

>  <Form> (488)
Free Base

>  <CAS> (488)
478-01-3

>  <URL> (488)
http://www.selleckchem.com/products/Nobiletin(Hexamethoxyflavone).html

$$$$
Oleanolic Acid.cdx
csChFnd80/03062013462D

 36 40  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.9124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.9124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    3.3124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.3124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    4.0124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    4.0124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    5.4124    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4828    6.1124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9077    6.1124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9077    7.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    8.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    7.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9953    9.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3953    9.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    5.4149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    4.0197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242    6.1124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    4.7124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.5124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.6124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 12  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 18  1  0  0  0  0
  3 23  1  0  0  0  0
  3 24  1  0  0  0  0
 21 25  1  0  0  0  0
 21 26  1  0  0  0  0
 19 27  1  1  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
  2 30  1  1  0  0  0
  5 31  1  1  0  0  0
  9 32  1  1  0  0  0
 18 33  1  1  0  0  0
  4 34  1  6  0  0  0
 10 35  1  6  0  0  0
 11 36  1  6  0  0  0
M  END
>  <Mol_ID> (489)
751

>  <Formula> (489)
C30H48O3

>  <MolWeight> (489)
456.70032

>  <Cat> (489)
S2334

>  <Name> (489)
Oleanolic Acid (Caryophyllin)

>  <Synonyms> (489)
Caryophyllin, Astrantiagenin C, Giganteumgenin C, Virgaureagenin B 

>  <Target> (489)
Antifection

>  <Form> (489)
Free Base

>  <CAS> (489)
508-02-1

>  <URL> (489)
http://www.selleckchem.com/products/Oleanolic-Acid(Caryophyllin).html

$$$$
Oridonin.cdx
csChFnd80/03062013462D

 28 32  0  0  0  0  0  0  0  0999 V2000
    2.5553    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5553    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7677    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9802    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9802    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7677    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3429    4.9000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3429    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5097    5.6673    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1465    5.3498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9219    6.5155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2724    6.8823    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9105    8.4019    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4641    6.1480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7677    4.9000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.1677    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1062    7.6473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.5549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6429    3.6876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6429    2.2876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5654    1.8101    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5553    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3429    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1884    3.4976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7778    4.4900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8719    4.2146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2624    7.8722    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6980    9.1019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  7  8  1  0  0  0  0
  8  1  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  9 13  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
  6 15  1  0  0  0  0
 15  9  1  0  0  0  0
  9  7  1  1  0  0  0
 15 16  1  0  0  0  0
 14 16  1  0  0  0  0
 11 17  2  0  0  0  0
 10 18  2  0  0  0  0
  7 19  1  0  0  0  0
  8 20  1  6  0  0  0
  1 21  1  6  0  0  0
  2 22  1  0  0  0  0
  2 23  1  0  0  0  0
  5 24  1  1  0  0  0
  6 25  1  1  0  0  0
 25 26  1  0  0  0  0
  7 26  1  1  0  0  0
 12 27  1  6  0  0  0
 13 28  1  6  0  0  0
M  END
>  <Mol_ID> (490)
752

>  <Formula> (490)
C20H28O6

>  <MolWeight> (490)
364.43272

>  <Cat> (490)
S2335

>  <Name> (490)
Oridonin (Isodonol)

>  <Synonyms> (490)
Isodonol

>  <Target> (490)
Others

>  <Form> (490)
Free Base

>  <CAS> (490)
28957-04-2

>  <URL> (490)
http://www.selleckchem.com/products/Oridonin(Isodonol).html

$$$$
OROTIC ACID.cdx
csChFnd80/03062013462D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.4165    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    1.3927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.4927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    5.5879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  2  0  0  0  0
  4  8  2  0  0  0  0
  2  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
M  END
>  <Mol_ID> (491)
753

>  <Formula> (491)
C5H4N2O4

>  <MolWeight> (491)
156.09626

>  <Cat> (491)
S2336

>  <Name> (491)
Orotic acid (6-Carboxyuracil)

>  <Synonyms> (491)
6-Carboxyuracil, Orodin, Oropur, Orotonin, Orotonsan 

>  <Target> (491)
Others

>  <Form> (491)
Free Base

>  <CAS> (491)
65-86-1

>  <URL> (491)
http://www.selleckchem.com/products/Orotic-acid(6-Carboxyuracil).html

$$$$
Osthole.cdx
csChFnd80/03062013462D

 18 19  0  0  0  0  0  0  0  0999 V2000
    2.4207    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
 11 12  1  0  0  0  0
  6 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
  9 18  2  0  0  0  0
M  END
>  <Mol_ID> (492)
754

>  <Formula> (492)
C15H16O3

>  <MolWeight> (492)
244.28574

>  <Cat> (492)
S2337

>  <Name> (492)
Osthole (Osthol)

>  <Synonyms> (492)
Osthol, Ostole, Ostol

>  <Target> (492)
Others

>  <Form> (492)
Free Base

>  <CAS> (492)
484-12-8

>  <URL> (492)
http://www.selleckchem.com/products/Osthole(Osthol).html

$$$$
Oxymatrine.cdx
csChFnd80/03062013462D

 23 26  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 N   0  3  3  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2166    7.6976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.2951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  6  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
 17 18  2  0  0  0  0
 11 19  1  1  0  0  0
  5 20  1  6  0  0  0
 10 21  1  6  0  0  0
  6 22  1  6  0  0  0
  4 23  1  0  0  0  0
M  END
>  <Mol_ID> (493)
755

>  <Formula> (493)
C15H24N2O2

>  <MolWeight> (493)
264.36326

>  <Cat> (493)
S2338

>  <Name> (493)
Oxymatrine (Matrine N-oxide)

>  <Synonyms> (493)
Matrine N-oxide, Matrine oxide, Matrine 1beta-oxide 

>  <Target> (493)
Others

>  <Form> (493)
Free Base

>  <CAS> (493)
16837-52-8 

>  <URL> (493)
http://www.selleckchem.com/products/Oxymatrine(Matrine-N-oxide).html

$$$$
Parthenolide.cdx
csChFnd80/03062013462D

 18 20  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.7240    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    3.4240    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    4.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.5240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.7240    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    3.4240    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    4.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.5240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9284    1.3546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3207    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8901    2.4872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.2240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2548    2.7773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0183    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5149    1.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  7 11  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  8 13  1  1  0  0  0
  5 14  1  0  0  0  0
 13 15  2  0  0  0  0
 12 16  2  0  0  0  0
  3 17  1  0  0  0  0
  4 17  1  1  0  0  0
  3 18  1  1  0  0  0
M  END
>  <Mol_ID> (494)
757

>  <Formula> (494)
C15H20O3

>  <MolWeight> (494)
248.3175

>  <Cat> (494)
S2341

>  <Name> (494)
Parthenolide ((-)-Parthenolide)

>  <Synonyms> (494)
N/A 

>  <Target> (494)
HDAC,NF-¦ÊB,Mdm2,p53

>  <Form> (494)
Free Base

>  <CAS> (494)
20554-84-1

>  <URL> (494)
http://www.selleckchem.com/products/Parthenolide((-)-Parthenolide).html

$$$$
Phloretin.cdx
csChFnd80/03062013462D

 20 21  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
  1 17  1  0  0  0  0
  3 18  1  0  0  0  0
  7 19  2  0  0  0  0
 14 20  1  0  0  0  0
M  END
>  <Mol_ID> (495)
758

>  <Formula> (495)
C15H14O5

>  <MolWeight> (495)
274.26866

>  <Cat> (495)
S2342

>  <Name> (495)
Phloretin

>  <Synonyms> (495)
Dihydronaringenin

>  <Target> (495)
SGLT

>  <Form> (495)
Free Base

>  <CAS> (495)
60-82-2

>  <URL> (495)
http://www.selleckchem.com/products/Phloretin(Dihydronaringenin).html

$$$$
Piperine.cdx
csChFnd80/03062013462D

 21 23  0  0  0  0  0  0  0  0999 V2000
    0.0000    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0310    0.2674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8539    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0310    2.5326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    2.1024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 13  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 17  1  0  0  0  0
  7 21  2  0  0  0  0
M  END
>  <Mol_ID> (496)
760

>  <Formula> (496)
C17H19NO3

>  <MolWeight> (496)
285.33766

>  <Cat> (496)
S2344

>  <Name> (496)
Piperine (1-Piperoylpiperidine)

>  <Synonyms> (496)
Piperin 

>  <Target> (496)
P450 (e.g. CYP17)

>  <Form> (496)
Free Base

>  <CAS> (496)
94-62-2 

>  <URL> (496)
http://www.selleckchem.com/products/Piperine(1-Piperoylpiperidine).html

$$$$
Puerarin.cdx
csChFnd80/03062013462D

 31 34  0  0  0  0  0  0  0  0999 V2000
    7.6700    4.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3892    3.5641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7890    3.5864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4697    4.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7504    6.0110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3506    5.9887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2702    4.7430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5896    3.5195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3088    2.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7086    2.3407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1946    3.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5535    5.9399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8646    4.8320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5058    2.3894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4754    4.6984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0756    4.6762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3950    3.4527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1142    2.2516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5140    2.2739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9056    2.4117    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    3.4305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6347    1.2166    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.0343    1.2166    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.7048    2.4117    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.0343    3.6069    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.6347    3.6069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0999    2.4117    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9518    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7393    4.8108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7393    0.0127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0492    6.0233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  2  1  0  0  0  0
  8 11  1  0  0  0  0
  7 12  2  0  0  0  0
  4 13  1  0  0  0  0
  3 14  1  0  0  0  0
 11 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 11  1  0  0  0  0
 20 14  1  6  0  0  0
 17 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 20  1  0  0  0  0
 24 27  1  1  0  0  0
 22 28  1  1  0  0  0
 25 29  1  6  0  0  0
 23 30  1  6  0  0  0
 29 31  1  0  0  0  0
M  END
>  <Mol_ID> (497)
761

>  <Formula> (497)
C21H20O10

>  <MolWeight> (497)
432.3775

>  <Cat> (497)
S2346

>  <Name> (497)
Puerarin (Kakonein)

>  <Synonyms> (497)
NPI-31G 

>  <Target> (497)
5-HT Receptor

>  <Form> (497)
Free Base

>  <CAS> (497)
3681-99-0

>  <URL> (497)
http://www.selleckchem.com/products/Puerarin(Kakonein).html

$$$$
Quercetin dihydrate.cdx
csChFnd80/03062013462D

 24 24  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    7.6879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1496    3.8440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7497    3.8440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  3 12  1  0  0  0  0
  7 13  2  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 19 21  1  0  0  0  0
 18 22  1  0  0  0  0
M  END
>  <Mol_ID> (498)
762

>  <Formula> (498)
C15H14O9

>  <MolWeight> (498)
338.26626

>  <Cat> (498)
S2347

>  <Name> (498)
Quercetin dihydrate (Sophoretin)

>  <Synonyms> (498)
Sophoretin, Meletin, Quercetine, Xanthaurine, Quercetol, Quercitin 

>  <Target> (498)
Others

>  <Form> (498)
Dihydrate

>  <CAS> (498)
6151-25-3

>  <URL> (498)
http://www.selleckchem.com/products/Quercetin-dihydrate(Sophoretin).html

$$$$
Rutaecarpine.cdx
csChFnd80/03062013462D

 22 26  0  0  0  0  0  0  0  0999 V2000
    5.6805    4.7484    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6805    3.3484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8929    2.6484    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1054    3.3484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1054    4.7484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8929    5.4484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4681    5.4484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2556    4.7484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2556    3.3484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4681    2.6484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2152    2.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7847    1.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1770    1.2790    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3178    2.6484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5302    3.3484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5302    4.7484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3178    5.4484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    2.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5694    0.1463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9618    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8929    6.8435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  2  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 10  1  0  0  0  0
  4 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17  5  1  0  0  0  0
 11 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 12  1  0  0  0  0
  6 22  2  0  0  0  0
M  END
>  <Mol_ID> (499)
763

>  <Formula> (499)
C18H13N3O

>  <MolWeight> (499)
287.31532

>  <Cat> (499)
S2349

>  <Name> (499)
Rutaecarpine (Rutecarpine)

>  <Synonyms> (499)
Rutecarpine, Rutacarpine, Rutaecarpin, Rhetine 

>  <Target> (499)
COX

>  <Form> (499)
Free Base

>  <CAS> (499)
84-26-4

>  <URL> (499)
http://www.selleckchem.com/products/Rutaecarpine(Rutecarpine).html

$$$$
Rutin DAB10.cdx
csChFnd80/03062013462D

 43 47  0  0  0  0  0  0  0  0999 V2000
    7.2620    9.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    9.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    9.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869   11.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744   11.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620   11.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993   11.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993   13.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869   13.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744   13.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    6.2951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2620    5.5951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4744    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6869    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6869    5.5951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0538    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4744    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    9.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    9.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    9.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    7.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.9976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    7.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    9.7951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    9.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075   11.1976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869   15.3903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    3.4976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 11  1  0  0  0  0
 13 17  1  1  0  0  0
 17 18  1  0  0  0  0
 19 18  1  1  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 19  1  0  0  0  0
  2 25  1  0  0  0  0
  1 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 26  1  0  0  0  0
 28 32  1  0  0  0  0
 29 33  1  0  0  0  0
  3 34  2  0  0  0  0
  7 35  1  0  0  0  0
  9 36  1  0  0  0  0
 11 25  1  1  0  0  0
 15 37  1  1  0  0  0
 22 38  1  1  0  0  0
 21 39  1  6  0  0  0
 23 40  1  6  0  0  0
 24 41  1  6  0  0  0
 14 42  1  6  0  0  0
 16 43  1  6  0  0  0
M  END
>  <Mol_ID> (500)
764

>  <Formula> (500)
C27H30O16

>  <MolWeight> (500)
610.5175

>  <Cat> (500)
S2350

>  <Name> (500)
Rutin (Rutoside)

>  <Synonyms> (500)
Quercetin 3-rutinoside, Rutin trihydrate, Phytomelin, Birutan, Sophorin, Venoruton, Eldrin 

>  <Target> (500)
NULL

>  <Form> (500)
Free Base

>  <CAS> (500)
153-18-4

>  <URL> (500)
http://www.selleckchem.com/products/Rutin(Rutoside).html

$$$$
Sclareol.cdx
csChFnd80/03062013462D

 22 23  0  0  0  0  0  0  0  0999 V2000
    1.3951    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3951    5.5951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6076    4.8951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8200    5.5951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8200    6.9951    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.6076    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0324    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2449    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2449    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0324    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3324    8.9076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7324    8.9076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6076    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3951    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3951    1.4000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.3951    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7903    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4878    0.1918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8200    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0428    5.9575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8612    4.3062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
  3 13  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 17 19  2  0  0  0  0
  4 20  1  1  0  0  0
  2 21  1  1  0  0  0
  2 22  1  6  0  0  0
M  END
>  <Mol_ID> (501)
766

>  <Formula> (501)
C20H36O2

>  <MolWeight> (501)
308.49864

>  <Cat> (501)
S2354

>  <Name> (501)
Sclareol

>  <Synonyms> (501)
N/A

>  <Target> (501)
Others

>  <Form> (501)
Free Base

>  <CAS> (501)
515-03-7

>  <URL> (501)
http://www.selleckchem.com/products/Sclareol.html

$$$$
Dihydromyricetin.cdx
csChFnd80/03062013462D

 23 25  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    7.6879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  3 12  1  0  0  0  0
  7 13  2  0  0  0  0
  8 14  1  1  0  0  0
  9 15  1  6  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 19 21  1  0  0  0  0
 18 22  1  0  0  0  0
 17 23  1  0  0  0  0
M  END
>  <Mol_ID> (502)
767

>  <Formula> (502)
C15H12O8

>  <MolWeight> (502)
320.25098

>  <Cat> (502)
S2399

>  <Name> (502)
Dihydromyricetin (Ampeloptin)

>  <Synonyms> (502)
Ampeloptin, Ampelopsin,(+)-Ampelopsin, (+)-Dihydromyricetin 

>  <Target> (502)
Others

>  <Form> (502)
Free Base

>  <CAS> (502)
27200-12-0

>  <URL> (502)
http://www.selleckchem.com/products/Dihydromyricetin-Ampeloptin.html

$$$$
Isoliquiritigenin.cdx
csChFnd80/03062013462D

 19 20  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 11  1  0  0  0  0
 13 18  1  0  0  0  0
 15 19  1  0  0  0  0
M  END
>  <Mol_ID> (503)
769

>  <Formula> (503)
C15H12O4

>  <MolWeight> (503)
256.25338

>  <Cat> (503)
S2404

>  <Name> (503)
Isoliquiritigenin

>  <Synonyms> (503)
N/A

>  <Target> (503)
Others

>  <Form> (503)
Free Base

>  <CAS> (503)
961-29-5

>  <URL> (503)
http://www.selleckchem.com/products/Isoliquiritigenin.html

$$$$
Chrysophanic acid.cdx
csChFnd80/03062013462D

 19 21  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
  3 15  1  0  0  0  0
 10 16  2  0  0  0  0
  7 17  2  0  0  0  0
 11 18  1  0  0  0  0
 13 19  1  0  0  0  0
M  END
>  <Mol_ID> (504)
771

>  <Formula> (504)
C15H10O4

>  <MolWeight> (504)
254.2375

>  <Cat> (504)
S2406

>  <Name> (504)
Chrysophanic acid (Chrysophanol)

>  <Synonyms> (504)
Chrysophanol, NSC 37132, NSC 646567

>  <Target> (504)
EGFR, mTOR

>  <Form> (504)
Free Base

>  <CAS> (504)
481-74-3

>  <URL> (504)
http://www.selleckchem.com/products/Chrysophanic-acid-Chrysophanol.html

$$$$
Curcumol.cdx
csChFnd80/03062013462D

 18 20  0  0  0  0  0  0  0  0999 V2000
    1.2570    4.6741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2570    3.2741    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3515    2.4012    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7164    2.7128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3239    3.9741    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7164    5.2355    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3515    5.5470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0886    2.5029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4610    1.1533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8596    1.1533    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    5.2794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6447    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7190    3.9741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4166    2.7659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4166    5.1823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5863    6.3262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0445    3.9741    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7265    4.2455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  1  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  3  1  0  0  0  0
  1 11  2  0  0  0  0
 10 12  1  1  0  0  0
  5 13  1  6  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
  6 16  1  0  0  0  0
  2 17  1  6  0  0  0
  6 18  1  1  0  0  0
  3 18  1  1  0  0  0
M  END
>  <Mol_ID> (505)
772

>  <Formula> (505)
C15H24O2

>  <MolWeight> (505)
236.34986

>  <Cat> (505)
S2407

>  <Name> (505)
Curcumol

>  <Synonyms> (505)
N/A

>  <Target> (505)
JAK

>  <Form> (505)
Free Base

>  <CAS> (505)
4871-97-0

>  <URL> (505)
http://www.selleckchem.com/products/Curcumol.html

$$$$
Astragaloside A.cdx
csChFnd80/03062013462D

 58 65  0  0  0  0  0  0  0  0999 V2000
    1.2082    8.3951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2082    6.9951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    6.2951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    6.9951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    8.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    9.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.2976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    6.9951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2620    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    6.9951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4744    8.3951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2620    9.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    6.2951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8993    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    8.3951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6869    9.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1117    9.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1117   10.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8993   11.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869   10.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4432    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2661    9.7951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.4432   10.9278    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4744    9.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    9.7951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117   11.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    4.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8993    2.7951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3242    2.7951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3242    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1117    4.8951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5324    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5324    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8743   12.2546    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.6612    9.7951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2058   12.6872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2058   14.0872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8743   14.5199    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.0514   13.3872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6619   11.5546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4432   15.8467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3767   16.8835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0786   16.1368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0809   17.1990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0809    9.5755    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    5.5951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5620    5.0827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9620    5.0827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  1  0  0  0
  4  8  1  1  0  0  0
  3  9  1  6  0  0  0
  1 10  1  6  0  0  0
 11  8  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 11  1  0  0  0  0
 13 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 14  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 20  1  0  0  0  0
 21 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 22  1  0  0  0  0
 20 28  1  1  0  0  0
 14 28  1  1  0  0  0
 19 29  1  1  0  0  0
 22 30  1  1  0  0  0
 17 31  1  6  0  0  0
 32 31  1  1  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 32  1  0  0  0  0
 36 38  1  1  0  0  0
 34 39  1  1  0  0  0
 37 40  1  6  0  0  0
 35 41  1  6  0  0  0
 39 42  1  0  0  0  0
 21 43  1  6  0  0  0
 27 44  1  0  0  0  0
 26 45  1  1  0  0  0
 44 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 44  1  0  0  0  0
 44 50  1  6  0  0  0
 48 51  1  1  0  0  0
 51 52  1  0  0  0  0
 51 53  1  0  0  0  0
 51 54  1  0  0  0  0
 27 55  1  6  0  0  0
 13 56  1  6  0  0  0
 12 57  1  0  0  0  0
 12 58  1  0  0  0  0
M  END
>  <Mol_ID> (506)
777

>  <Formula> (506)
C41H68O14

>  <MolWeight> (506)
784.97022

>  <Cat> (506)
S2415

>  <Name> (506)
Astragaloside A

>  <Synonyms> (506)
Cyclosiversioside F

>  <Target> (506)
Calcium Channel

>  <Form> (506)
Free Base

>  <CAS> (506)
83207-58-3

>  <URL> (506)
http://www.selleckchem.com/products/astragaloside-a.html

$$$$
Chlorpromazine HCl.cdx
csChFnd80/03062013462D

 22 23  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.9951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    6.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    2.7976    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.7452    6.2563    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  4  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 13 21  1  0  0  0  0
M  END
>  <Mol_ID> (507)
779

>  <Formula> (507)
C17H20Cl2N2S

>  <MolWeight> (507)
355.3251

>  <Cat> (507)
S2456

>  <Name> (507)
Chlorpromazine HCl

>  <Synonyms> (507)
Sonazine

>  <Target> (507)
Dopamine Receptor, Potassium Channel

>  <Form> (507)
Hydrochloride

>  <CAS> (507)
69-09-0

>  <URL> (507)
http://www.selleckchem.com/products/Chlorpromazine-hydrochloride(Sonazine).html

$$$$
S3942 Cardamonin.cdx
csChFnd80/03062013462D

 20 21  0  0  0  0  0  0  0  0999 V2000
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    4.8998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 11  2  0  0  0  0
 11 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 20  2  0  0  0  0
 13  9  2  3  0  0  0
M  CFW  20 B_NG_STER 3
M  END
>  <Mol_ID> (508)
782

>  <Formula> (508)
C16H14O4

>  <MolWeight> (508)
270.27996

>  <Cat> (508)
S3942

>  <Name> (508)
Cardamonin

>  <Synonyms> (508)
Alpinetin chalcone

>  <Target> (508)
Calcium Channel

>  <Form> (508)
free base

>  <CAS> (508)
18956-16-6

>  <URL> (508)
http://selleckchem.com/products/cardamonin.html

$$$$
Domperidone.cdx
csChFnd80/03062013462D

 30 34  0  0  0  0  0  0  0  0999 V2000
    5.2260    1.4944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4384    2.1944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6467    1.4968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8549    2.1944    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0178    2.1920    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8714    3.5843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5020    3.8754    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8020    2.6630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7388    1.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4326    2.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3062    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0673    1.4944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2798    2.1944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2798    3.5944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0673    4.2944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8549    3.5944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4880    4.2920    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7670    3.7226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7037    4.7630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0037    5.9754    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6343    5.6843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1996    2.3911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5690    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5058    3.1404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0731    4.4719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9082    4.5178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5975    6.6178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8704    2.8503    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  9  1  0  0  0  0
  4 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18  4  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 19  1  0  0  0  0
 20 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 21  1  0  0  0  0
  6 28  2  0  0  0  0
 23 29  2  0  0  0  0
 26 30  1  0  0  0  0
M  END
>  <Mol_ID> (509)
784

>  <Formula> (509)
C22H24ClN5O2

>  <MolWeight> (509)
425.91126

>  <Cat> (509)
S2461

>  <Name> (509)
Domperidone (Motilium)

>  <Synonyms> (509)
Motilium, Motillium, Motinorm, Costi 

>  <Target> (509)
Dopamine Receptor

>  <Form> (509)
Free Base

>  <CAS> (509)
57808-66-9

>  <URL> (509)
http://www.selleckchem.com/products/Domperidone(Motilium).html

$$$$
Estriol.cdx
csChFnd80/03062013462D

 24 27  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6019    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0330    5.9595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8199    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  1  0  0  0  0
 10 19  1  6  0  0  0
 11 20  1  6  0  0  0
  9 21  1  1  0  0  0
 12 22  1  1  0  0  0
 17 23  1  1  0  0  0
 16 24  1  6  0  0  0
M  END
>  <Mol_ID> (510)
785

>  <Formula> (510)
C18H24O3

>  <MolWeight> (510)
288.38136

>  <Cat> (510)
S2466

>  <Name> (510)
Estriol

>  <Synonyms> (510)
Oestriol

>  <Target> (510)
Estrogen/progestogen Receptor

>  <Form> (510)
Free Base

>  <CAS> (510)
50-27-1

>  <URL> (510)
http://www.selleckchem.com/products/Estriol(Oestriol).html

$$$$
Famciclovir.cdx
csChFnd80/03062013462D

 23 24  0  0  0  0  0  0  0  0999 V2000
    1.2082    9.5253    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    8.1253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    7.4253    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    8.1253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    9.5253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207   10.2253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    7.6927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    8.8253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    9.9580    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.4278    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7521    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7521    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9604    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5439    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5439    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9604    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1728    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3852    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1728    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3357    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3357    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1275    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  2 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 16 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
M  END
>  <Mol_ID> (511)
786

>  <Formula> (511)
C14H19N5O4

>  <MolWeight> (511)
321.33176

>  <Cat> (511)
S2467

>  <Name> (511)
Famciclovir (Famvir)

>  <Synonyms> (511)
Famvir

>  <Target> (511)
Antifection

>  <Form> (511)
Free Base

>  <CAS> (511)
104227-87-4

>  <URL> (511)
http://www.selleckchem.com/products/Famciclovir(Famvir).html

$$$$
Fenbendazole.cdx
csChFnd80/03062013462D

 21 23  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0024    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    0.2698    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    1.4024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    2.5351    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8199    1.4024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5199    2.6149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8224    3.8231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9151    2.6149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5199    5.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  8  1  0  0  0  0
 10 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  1  0  0  0  0
M  END
>  <Mol_ID> (512)
787

>  <Formula> (512)
C15H13N3O2S

>  <MolWeight> (512)
299.34762

>  <Cat> (512)
S2468

>  <Name> (512)
Fenbendazole (Panacur)

>  <Synonyms> (512)
 Panacur, Safe-Guard

>  <Target> (512)
Antifection

>  <Form> (512)
Free Base

>  <CAS> (512)
43210-67-9

>  <URL> (512)
http://www.selleckchem.com/products/Fenbendazole(Panacur).html

$$$$
Hexestrol.cdx
csChFnd80/03062013462D

 20 21  0  0  0  0  0  0  0  0999 V2000
    1.2082    9.7830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    8.3830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    7.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    8.3830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    9.7830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207   10.4830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207   11.8781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.2879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6289    5.5903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  8  3  1  1  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
  9 14  1  6  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 17 20  1  0  0  0  0
M  END
>  <Mol_ID> (513)
789

>  <Formula> (513)
C18H22O2

>  <MolWeight> (513)
270.36608

>  <Cat> (513)
S2473

>  <Name> (513)
Hexestrol (Bibenzyl)

>  <Synonyms> (513)
Bibenzyl, Cycloestrol, Dihydro-stilbestro, Dihydrostilbestrol, Estra-Plex 

>  <Target> (513)
Estrogen/progestogen Receptor

>  <Form> (513)
Free Base

>  <CAS> (513)
84-16-2

>  <URL> (513)
http://www.selleckchem.com/products/Hexestrol(Bibenzyl).html

$$$$
Imatinib.cdx
csChFnd80/03062013462D

 37 41  0  0  0  0  0  0  0  0999 V2000
    4.8371   10.4927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    9.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    8.3927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    9.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620   10.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496   11.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    8.3951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    8.3951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    9.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.1976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  7  1  0  0  0  0
  9 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19  9  1  0  0  0  0
 19 20  1  0  0  0  0
 16 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 24  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 31  1  0  0  0  0
 34 37  1  0  0  0  0
M  END
>  <Mol_ID> (514)
790

>  <Formula> (514)
C29H31N7O

>  <MolWeight> (514)
493.60274

>  <Cat> (514)
S2475

>  <Name> (514)
Imatinib (STI571) 

>  <Synonyms> (514)
STI571, Glivec

>  <Form> (514)
Free Base

>  <CAS> (514)
152459-95-5

>  <URL> (514)
http://www.selleckchem.com/products/Imatinib(STI571).html

$$$$
PCI-32765.cdx
csChFnd80/03062013462D

 33 37  0  0  0  0  0  0  0  0999 V2000
    5.1247    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5245    0.0208    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2064    1.2436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4884    2.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0886    2.4246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4067    1.2019    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9012    3.7832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7564    4.5892    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6362    3.7495    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2984    4.1623    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9870    5.5272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6492    5.9399    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6229    4.9878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9343    3.6228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2721    3.2101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3378    7.3049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3641    8.2570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0527    9.6219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.7176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2261    4.2356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2803    3.3144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6052    3.7668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8758    5.1404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8216    6.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4967    5.6092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2007    5.5928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4714    6.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7963    7.4188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0669    8.7924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0127    9.7136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6878    9.2612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4172    7.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6014    1.2643    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  9 10  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 10  1  0  0  0  0
 12 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 16 19  2  0  0  0  0
  7 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 20  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 27  1  0  0  0  0
  3 33  1  0  0  0  0
M  END
>  <Mol_ID> (515)
795

>  <Formula> (515)
C25H24N6O2

>  <MolWeight> (515)
440.49706

>  <Cat> (515)
S2680

>  <Name> (515)
PCI-32765 (Ibrutinib)

>  <Synonyms> (515)
N/A

>  <Target> (515)
Src

>  <Form> (515)
Free Base

>  <CAS> (515)
936563-96-1

>  <URL> (515)
http://www.selleckchem.com/products/pci-32765.html

$$$$
TAK-901.cdx
csChFnd80/03062013462D

 36 40  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    0.7049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    9.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    9.0903    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    9.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1933   10.2985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5884    7.8821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    9.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0141    2.3649    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8370    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0141    4.6302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2294    3.6439    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7988    4.9229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9759    6.0555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5836    5.9092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5433    7.3300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 10  1  0  0  0  0
 12 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 18  1  0  0  0  0
 20 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 24 27  2  0  0  0  0
 25 28  1  0  0  0  0
 13 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 14  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 31  1  0  0  0  0
 34 36  1  0  0  0  0
M  END
>  <Mol_ID> (516)
796

>  <Formula> (516)
C28H32N4O3S

>  <MolWeight> (516)
504.64368

>  <Cat> (516)
S2718

>  <Name> (516)
TAK-901

>  <Synonyms> (516)
N/A

>  <Target> (516)
Aurora Kinase

>  <Form> (516)
Free Base

>  <CAS> (516)
934541-31-8

>  <URL> (516)
http://www.selleckchem.com/products/tak-901.html

$$$$
TG1012009.cdx
csChFnd80/03062013462D

 36 39  0  0  0  0  0  0  0  0999 V2000
    4.8371    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    1.3951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    1.3951    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9289    0.1827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3289    0.1827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    1.3927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    3.4927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    1.3951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5198    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7322    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9446    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9446    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7322    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5198    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1529    4.1903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.3653    3.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5777    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5777    5.5903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.3653    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1529    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7860    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  2  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
  9 15  2  0  0  0  0
  9 16  2  0  0  0  0
  8 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21  8  1  0  0  0  0
 21 22  1  0  0  0  0
 18 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 24  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 30  1  0  0  0  0
 33 36  1  0  0  0  0
M  END
>  <Mol_ID> (517)
797

>  <Formula> (517)
C26H35N7O2S

>  <MolWeight> (517)
509.6668

>  <Cat> (517)
S2692

>  <Name> (517)
TG101209

>  <Synonyms> (517)
N/A

>  <Target> (517)
Flt, JAK, c-RET

>  <Form> (517)
Free Base

>  <CAS> (517)
936091-14-4

>  <URL> (517)
http://www.selleckchem.com/products/tg101209.html

$$$$
WAY362450.cdx
csChFnd80/03062013462D

 32 35  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.5107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.4107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.1107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.5107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.2107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    2.6781    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    3.8107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    4.9434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9778    3.8107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8990    4.8650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6490    6.2425    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4161    6.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1288    6.3557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5548    2.5405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7432    1.4057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9434    2.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5203    1.1348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7088    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9089    0.9993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7777    7.0626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7765    6.7181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1288    7.7557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0522    6.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6318    8.4501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1985    5.1028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4775    4.5334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6101    5.3563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4638    6.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1848    7.3180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5925    7.5686    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.8846    4.7888    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14  9  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 12 21  1  0  0  0  0
 14 22  1  0  0  0  0
 14 23  1  0  0  0  0
 21 24  1  0  0  0  0
 21 25  2  0  0  0  0
 24 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 24  1  0  0  0  0
 29 31  1  0  0  0  0
 28 32  1  0  0  0  0
M  END
>  <Mol_ID> (518)
798

>  <Formula> (518)
C25H24F2N2O3

>  <MolWeight> (518)
438.4664664

>  <Cat> (518)
S2694

>  <Name> (518)
Turofexorate Isopropyl (XL335)

>  <Synonyms> (518)
N/A

>  <Target> (518)
FXR

>  <Form> (518)
Free Base

>  <CAS> (518)
629664-81-9

>  <URL> (518)
http://www.selleckchem.com/products/way-362450.html

$$$$
AMG900.cdx
csChFnd80/03062013462D

 37 42  0  0  0  0  0  0  0  0999 V2000
    1.2082    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.2951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    6.9927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    6.2951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    6.9951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6703    2.8052    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   16.0397    2.5142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7397    3.7266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8029    4.7670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1272    3.8724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
  4 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 21  2  0  0  0  0
 22 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 23  1  0  0  0  0
 24 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 31  2  0  0  0  0
  9 36  1  0  0  0  0
 34 37  1  0  0  0  0
M  END
>  <Mol_ID> (519)
799

>  <Formula> (519)
C28H21N7OS

>  <MolWeight> (519)
503.57764

>  <Cat> (519)
S2719

>  <Name> (519)
AMG 900

>  <Synonyms> (519)
N/A

>  <Target> (519)
Aurora Kinase

>  <Form> (519)
Free Base

>  <CAS> (519)
945595-80-2

>  <URL> (519)
http://www.selleckchem.com/products/amg-900.html

$$$$

csChFnd80/03062013462D

 34 34  0  0  0  0  0  0  0  0999 V2000
    2.8002   -5.6027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8002   -7.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0169   -7.7100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2335   -7.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2335   -5.6027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0169   -4.9002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4502   -7.7100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6668   -7.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6668   -5.6027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4502   -4.9002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8835   -7.7100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1002   -7.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1002   -5.6027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8835   -4.9002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0169   -3.5003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0169   -9.1100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4502   -3.5003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4502   -9.1100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8835   -3.5003    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8835   -9.1100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0959   -2.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3084   -3.5003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5208   -2.8002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7332   -3.5003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9457   -2.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1581   -3.5003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0959   -9.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3084   -9.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5208   -9.8100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7332   -9.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9457   -9.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1581   -9.1100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8586   -4.1267    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.4538   -4.1267    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
  6 15  1  0  0  0  0
  3 16  1  0  0  0  0
 10 17  2  0  0  0  0
  7 18  2  0  0  0  0
 14 19  1  0  0  0  0
 11 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 20 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
M  END
>  <Mol_ID> (520)
802

>  <Formula> (520)
C22H30Cl2N4O6

>  <MolWeight> (520)
517.4028

>  <Cat> (520)
S2485

>  <Name> (520)
Mitoxantrone 2HCl

>  <Synonyms> (520)
NSC-301739

>  <Target> (520)
Topoisomerase

>  <Form> (520)
Dihydrochloride

>  <CAS> (520)
70476-82-3

>  <URL> (520)
http://www.selleckchem.com/products/Mitoxantrone.html

$$$$
Mycophenolic acid.cdx
csChFnd80/03062013462D

 23 24  0  0  0  0  0  0  0  0999 V2000
    2.1544    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    3.9278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    1.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3918    5.2546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2124    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2124    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4206    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6288    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8412    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8412    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0495    4.1903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  2  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13  5  1  0  0  0  0
  7 14  2  0  0  0  0
  6 15  1  0  0  0  0
  3 16  1  0  0  0  0
 12 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
M  END
>  <Mol_ID> (521)
804

>  <Formula> (521)
C17H20O6

>  <MolWeight> (521)
320.3371

>  <Cat> (521)
S2487

>  <Name> (521)
Mycophenolic acid

>  <Synonyms> (521)
Mycophenolate, RS-61443

>  <Target> (521)
Dehydrogenase

>  <Form> (521)
Free Base

>  <CAS> (521)
24280-93-1

>  <URL> (521)
http://www.selleckchem.com/products/Mycophenolic-acid(Mycophenolate).html

$$$$
Novobiocin sodium.cdx
csChFnd80/03062013462D

 45 47  0  0  0  0  0  0  0  0999 V2000
    2.4207    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.7951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.7951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1201    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1201    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3326    4.8951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3326    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1201    6.9951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    6.2951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5450    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5450    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7575    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9699    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9699    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7575    9.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9331    6.1076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3331    6.1076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3284    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1781    9.0927    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   18.1781    6.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1781    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3906    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5988    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3906    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0166    8.0306    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  9  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 21 17  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 23  1  0  0  0  0
  1 28  1  1  0  0  0
  3 29  1  6  0  0  0
  2 30  1  6  0  0  0
 28 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
  6 35  1  0  0  0  0
  6 36  1  0  0  0  0
 10 37  1  0  0  0  0
 15 38  2  0  0  0  0
 26 39  1  0  0  0  0
 25 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
M  END
>  <Mol_ID> (522)
807

>  <Formula> (522)
C31H35N2NaO11

>  <MolWeight> (522)
634.60617

>  <Cat> (522)
S2492

>  <Name> (522)
Novobiocin sodium (Albamycin)

>  <Synonyms> (522)
Albamycin, Cathomycin

>  <Target> (522)
Topoisomerase

>  <Form> (522)
Sodium Salt

>  <CAS> (522)
1476-53-5

>  <URL> (522)
www.selleckchem.com/products/Novobiocin-sodium(Albamycin).html

$$$$
GSK2126458.cdx
csChFnd80/03062013462D

 36 40  0  0  0  0  0  0  0  0999 V2000
    2.4249    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0249    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8249    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   11.9000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.7000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  7  8  2  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  1  7  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 11 16  2  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 17 26  1  0  0  0  0
 21 26  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 27 32  2  0  0  0  0
 20 28  1  0  0  0  0
 14 23  1  0  0  0  0
 33 34  1  0  0  0  0
 11 33  1  0  0  0  0
 10 12  1  0  0  0  0
  4 35  1  0  0  0  0
  2 36  1  0  0  0  0
M  END
>  <Mol_ID> (523)
812

>  <Formula> (523)
C25H17F2N5O3S

>  <MolWeight> (523)
505.4959864

>  <Cat> (523)
S2658

>  <Name> (523)
Omipalisib (GSK2126458, GSK458)

>  <Synonyms> (523)
N/A 

>  <Target> (523)
PI3K, mTOR

>  <Form> (523)
Free Base

>  <CAS> (523)
1086062-66-9 

>  <URL> (523)
http://www.selleckchem.com/products/gsk2126458.html

$$$$
Racecadotril.cdx
csChFnd80/03062013462D

 27 28  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    4.1951    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4660    6.2879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8825    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8825    6.2927    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.0907    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0907    8.3854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2989    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 17 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 22  1  0  0  0  0
M  END
>  <Mol_ID> (524)
814

>  <Formula> (524)
C21H23NO4S

>  <MolWeight> (524)
385.47662

>  <Cat> (524)
S2503

>  <Name> (524)
Racecadotril (Acetorphan)

>  <Synonyms> (524)
Acetorphan

>  <Target> (524)
Opioid Receptor

>  <Form> (524)
Free Base

>  <CAS> (524)
81110-73-8

>  <URL> (524)
http://www.selleckchem.com/products/Racecadotril(Acetorphan).html

$$$$
Ribavirin.cdx
csChFnd80/03062013462D

 17 18  0  0  0  0  0  0  0  0999 V2000
    2.6550    3.6175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9550    2.4051    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8917    1.3647    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1707    1.9341    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0244    3.3264    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5675    2.2592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0612    4.2599    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3789    1.2365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6017    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4306    3.9689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1306    5.1813    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1938    6.2217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9148    5.6523    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4838    7.5864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8107    8.0175    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4471    8.5199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.9847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  2  6  1  1  0  0  0
  5  7  1  1  0  0  0
  4  8  1  6  0  0  0
  3  9  1  6  0  0  0
  7 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  7  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
  6 17  1  0  0  0  0
M  END
>  <Mol_ID> (525)
815

>  <Formula> (525)
C8H12N4O5

>  <MolWeight> (525)
244.20468

>  <Cat> (525)
S2504

>  <Name> (525)
Ribavirin (Copegus)

>  <Synonyms> (525)
Rebetol, Ribasphere, Vilona, Virazole 

>  <Target> (525)
Antifection

>  <Form> (525)
Free Base

>  <CAS> (525)
36791-04-5

>  <URL> (525)
http://www.selleckchem.com/products/Ribavirin(Copegus).html

$$$$
Maprotiline hydrochloride.cdx
csChFnd80/03062013462D

 22 24  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.8927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9624    1.9104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9624    0.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5098    2.5083    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 10 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21  7  1  0  0  0  0
M  END
>  <Mol_ID> (526)
823

>  <Formula> (526)
C20H24ClN

>  <MolWeight> (526)
313.86426

>  <Cat> (526)
S2517

>  <Name> (526)
Maprotiline hydrochloride

>  <Synonyms> (526)
Deprilept, Ludiomil, Psymion

>  <Target> (526)
Reuptake inhibitor

>  <Form> (526)
Hydrochloride

>  <CAS> (526)
10347-81-6

>  <URL> (526)
http://www.selleckchem.com/products/Maprotiline-hydrochloride.html

$$$$
Ciclopirox.cdx
csChFnd80/03062013462D

 15 16  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.0976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.7024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12  7  2  0  0  0  0
 11 13  1  0  0  0  0
  9 14  2  0  0  0  0
  8 15  1  0  0  0  0
M  END
>  <Mol_ID> (527)
829

>  <Formula> (527)
C12H17NO2

>  <MolWeight> (527)
207.26888

>  <Cat> (527)
S2528

>  <Name> (527)
Ciclopirox (Penlac)

>  <Synonyms> (527)
Batrafen, Loprox, Mycoster, Stieprox, HOE 296b 

>  <Target> (527)
ATPase

>  <Form> (527)
Free Base

>  <CAS> (527)
29342-05-0

>  <URL> (527)
http://www.selleckchem.com/products/Ciclopirox-Penlac.html

$$$$
L-Ascorbyl 6-palmitate.cdx
csChFnd80/03062013462D

 30 30  0  0  0  0  0  0  0  0999 V2000
    2.4680    0.9992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6046    1.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1705    3.1611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7656    3.1611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3315    1.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9427    4.2937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    4.2937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9361    1.3923    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1528    2.0948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3652    1.3948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5776    2.0948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7901    1.3948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0025    2.0948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2149    1.3948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4274    2.0948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6398    1.3948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8522    2.0948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0647    1.3948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2771    2.0948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4895    1.3948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7020    2.0948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9144    1.3948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1268    2.0948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3393    1.3948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5517    2.0948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7641    1.3948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5776    3.4948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0824    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9682    0.4679    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  5  6  2  0  0  0  0
  4  7  1  0  0  0  0
  3  8  1  0  0  0  0
  2  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 12 28  2  0  0  0  0
  9 29  1  6  0  0  0
  2 30  1  6  0  0  0
M  END
>  <Mol_ID> (528)
832

>  <Formula> (528)
C22H38O7

>  <MolWeight> (528)
414.53292

>  <Cat> (528)
S2532

>  <Name> (528)
L-Ascorbyl 6-palmitate

>  <Synonyms> (528)
Ascorbic palmitate, Ascorbyl monopalmitate, Ascorbyl palmitate, E 304, Grindox 562, L-Ascorbyl 6-pal 

>  <Target> (528)
Others

>  <Form> (528)
Free Base

>  <CAS> (528)
137-66-6

>  <URL> (528)
http://www.selleckchem.com/products/L-Ascorbyl-6-palmitate.html

$$$$
Ritodrine hydrochloride.cdx
csChFnd80/03062013462D

 24 24  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0496    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2578    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8825    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8825    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0949    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0949    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5156    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4790    4.1499    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6872    0.7477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5413    4.0100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7496    0.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4784    2.6542    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 16 19  1  0  0  0  0
  8 20  1  1  0  0  0
  9 21  1  1  0  0  0
  8 22  1  6  0  0  0
  9 23  1  6  0  0  0
M  END
>  <Mol_ID> (529)
833

>  <Formula> (529)
C17H22ClNO3

>  <MolWeight> (529)
323.81448

>  <Cat> (529)
S2533

>  <Name> (529)
Ritodrine hydrochloride (Yutopar)

>  <Synonyms> (529)
DU 21220; Miolene; NSC 291565

>  <Target> (529)
Adrenergic Receptor

>  <Form> (529)
Hydrochloride

>  <CAS> (529)
23239-51-2

>  <URL> (529)
www.selleckchem.com/products/Ritodrine-hydrochloride-Yutopar.html

$$$$
Secnidazole.cdx
csChFnd80/03062013462D

 13 13  0  0  0  0  0  0  0  0999 V2000
    2.4680    3.5049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4680    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6046    4.3306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1705    5.6668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7656    5.6668    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3315    4.3306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.8980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9361    3.8980    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.9765    4.8348    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.2272    2.5286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2556    1.4000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.0432    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2556    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
M  END
>  <Mol_ID> (530)
837

>  <Formula> (530)
C7H11N3O3

>  <MolWeight> (530)
185.18054

>  <Cat> (530)
S2537

>  <Name> (530)
Secnidazole (Flagentyl)

>  <Synonyms> (530)
PM 185184, RP 14539, Sindose, Secnil

>  <Target> (530)
Antifection

>  <Form> (530)
Free Base

>  <CAS> (530)
3366-95-8

>  <URL> (530)
http://www.selleckchem.com/products/Secnidazole-Flagentyl.html

$$$$
fty720.cdx
csChFnd80/03062013462D

 23 22  0  0  0  0  0  0  0  0999 V2000
    6.0622    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3452    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5577    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7701    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9825    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1950    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8712    3.0198    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  1 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (531)
839

>  <Formula> (531)
C19H34ClNO2

>  <MolWeight> (531)
343.93176

>  <Cat> (531)
S5002

>  <Name> (531)
Fingolimod (FTY720) HCl

>  <Synonyms> (531)
Gilenia 

>  <Target> (531)
S1P Receptor, Bcr-Abl, PKC

>  <Form> (531)
Hydrochloride

>  <URL> (531)
http://www.selleckchem.com/products/FTY720.html

$$$$
Toremifene Citrate.cdx
csChFnd80/03062013462D

 42 43  0  0  0  0  0  0  0  0999 V2000
    6.0622    8.0634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.6585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    5.9561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    6.6585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    8.0634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    8.7658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    8.7634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    8.0634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    6.6585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1370    5.9561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3537    6.6585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3537    8.0634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1370    8.7658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.9585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.6585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.9585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.6585    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.9585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.0585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079   10.1634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955   10.8634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204   10.8634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204   12.2683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328   12.9683    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.2831   10.1634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955   12.2634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831   12.9634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706   12.2634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706   10.8634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4496    0.7024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6662    1.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8787    0.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0911    1.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3035    0.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5160    1.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7284    0.7049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6662    2.8049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0911    2.8049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3035    3.5049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8787    3.5049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0911    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5160    2.8049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  8  1  0  0  0  0
  2 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
  7 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 21 25  2  0  0  0  0
 21 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 25  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 31 37  2  0  0  0  0
 33 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 33 41  1  0  0  0  0
 35 42  1  0  0  0  0
M  END
>  <Mol_ID> (532)
842

>  <Formula> (532)
C32H36ClNO8

>  <MolWeight> (532)
598.08314

>  <Cat> (532)
S1776

>  <Name> (532)
Toremifene Citrate (Fareston, Acapodene)

>  <Synonyms> (532)
Fareston, Acapodene

>  <Target> (532)
Estrogen/progestogen Receptor

>  <Form> (532)
Citrate 

>  <CAS> (532)
89778-27-8

>  <URL> (532)
www.selleckchem.com/products/Toremifene-Citrate(Fareston).html

$$$$
CAL-1011.cdx
csChFnd80/03062013462D

 31 35  0  0  0  0  0  0  0  0999 V2000
    0.0000    7.8133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.4133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.7133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.4133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.8133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.5133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.7133    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.4133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.8133    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.5133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.9085    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.9085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    8.5109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    5.7157    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0580    4.3157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    3.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    1.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    2.2157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    3.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    4.3157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2300    1.2790    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7994    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1918    0.1463    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    7.8109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    8.5109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    9.9109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704   10.6109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    9.9109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    6.4133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    5.7133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  6 11  1  0  0  0  0
 10 12  2  0  0  0  0
  9 13  1  0  0  0  0
  8 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
 17 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 18  1  0  0  0  0
 13 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 13  1  0  0  0  0
 14 30  1  6  0  0  0
 30 31  1  0  0  0  0
M  END
>  <Mol_ID> (533)
843

>  <Formula> (533)
C22H18FN7O

>  <MolWeight> (533)
415.4230232

>  <Cat> (533)
S2226

>  <Name> (533)
CAL-101 (GS-1101)

>  <Synonyms> (533)
CAL101

>  <Target> (533)
PI3K 

>  <Form> (533)
Free Base

>  <CAS> (533)
870281-82-6

>  <URL> (533)
http://www.selleckchem.com/products/CAL-101.html

$$$$
BI 6727.cdx
csChFnd80/03062013462D

 45 50  0  0  0  0  0  0  0  0999 V2000
    2.4165    6.2976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4165    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.1976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    6.9976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.8976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    6.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    6.9976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    9.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    9.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    6.9951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    8.3903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    9.0879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3200    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5282    4.8951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3200    2.8024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7364    4.1976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.7364    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9488    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1613    2.7976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.1613    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9488    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3695    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.3695    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5819    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7944    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.7944    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5819    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0026    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2108    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6108    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9108    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  2 11  2  0  0  0  0
  3 12  1  0  0  0  0
  1 13  1  1  0  0  0
 13 14  1  0  0  0  0
  6 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
  9 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 19  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 22 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 30 28  1  1  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 30  1  0  0  0  0
 33 36  1  6  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 36  1  0  0  0  0
 39 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 43  1  0  0  0  0
M  END
>  <Mol_ID> (534)
844

>  <Formula> (534)
C34H50N8O3

>  <MolWeight> (534)
618.8126

>  <Cat> (534)
S2235

>  <Name> (534)
BI6727 (Volasertib)

>  <Synonyms> (534)
N/A 

>  <Target> (534)
PLK 

>  <Form> (534)
Free Base

>  <CAS> (534)
755038-65-4

>  <URL> (534)
http://www.selleckchem.com/products/BI6727-Volasertib.html

$$$$
PIK-294.cdx
csChFnd80/03062013462D

 37 42  0  0  0  0  0  0  0  0999 V2000
    0.0000    8.1897    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.7897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.0897    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.7897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.1897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.8897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    6.3571    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    7.4897    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    8.6223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   10.2848    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1875    5.0302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1875    9.9492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5569   10.2403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9895   11.5717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0527   12.6121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6833   12.3211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2507   10.9896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3542   11.8618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5521    4.7402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9847    3.4087    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3542    3.1176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2909    4.1580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8583    5.4895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4889    5.7806    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7853    1.7907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0512    2.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6818    2.6630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7450    1.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1777    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5471    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4838    1.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6603    3.8669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5971    4.9073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1645    6.2388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7951    6.5299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0915    2.5401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2507    3.9898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 14 18  1  0  0  0  0
 11 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 19  2  0  0  0  0
 21 25  2  0  0  0  0
 20 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 26  1  0  0  0  0
 22 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 23  1  0  0  0  0
 32 36  1  0  0  0  0
 27 37  1  0  0  0  0
M  END
>  <Mol_ID> (535)
845

>  <Formula> (535)
C28H23N7O2

>  <MolWeight> (535)
489.52792

>  <Cat> (535)
S2227

>  <Name> (535)
PIK-294

>  <Synonyms> (535)
N/A 

>  <Target> (535)
PI3K 

>  <Form> (535)
Free Base

>  <CAS> (535)
900185-02-6

>  <URL> (535)
http://www.selleckchem.com/products/PIK-294.html

$$$$
TAME.cdx
csChFnd80/03062013462D

 23 23  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.0976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1413    4.0100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5413    4.0100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.7976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4786    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    0.7024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    6.9903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    9.0879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    9.0879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  2  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
 12 17  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
M  END
>  <Mol_ID> (536)
846

>  <Formula> (536)
C14H22N4O4S

>  <MolWeight> (536)
342.41388

>  <Cat> (536)
S2225

>  <Name> (536)
TAME

>  <Synonyms> (536)
N/A

>  <Target> (536)
APC

>  <Form> (536)
Free Base

>  <CAS> (536)
901-47-3

>  <URL> (536)
http://www.selleckchem.com/products/TAME.html

$$$$
Telatinib (BAY 57-9352).cdx
csChFnd80/03062013462D

 29 32  0  0  0  0  0  0  0  0999 V2000
    4.9073    4.5792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2073    3.3668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9073    2.1544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3073    2.1544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0073    3.3668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3073    4.5792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4073    3.3668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1073    4.5792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5073    4.5792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2097    3.3626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6146    3.3626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3171    4.5792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6146    5.7959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2097    5.7959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3146    2.1502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6146    0.9377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7146    2.1502    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.4146    3.3626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8073    3.3668    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4747    0.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6073    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7399    0.8229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1073    4.5792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8098    5.7959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1073    7.0126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7024    7.0126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7024    4.5792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0024    8.2250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
  2 19  1  0  0  0  0
  3 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22  4  1  0  0  0  0
 19 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
 26 29  1  0  0  0  0
M  END
>  <Mol_ID> (537)
847

>  <Formula> (537)
C20H16ClN5O3

>  <MolWeight> (537)
409.82574

>  <Cat> (537)
S2231

>  <Name> (537)
Telatinib (BAY 57-9352)

>  <Synonyms> (537)
N/A 

>  <Target> (537)
VEGFR, PDGFR, c-Kit

>  <Form> (537)
Free Base

>  <CAS> (537)
332012-40-5

>  <URL> (537)
http://www.selleckchem.com/products/Telatinib-BAY-57-9352.html

$$$$
Neohesperidin.cdx
csChFnd80/03062013462D

 43 47  0  0  0  0  0  0  0  0999 V2000
    8.6143    3.8279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6143    5.2279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8267    5.9279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0392    5.2279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0392    3.8279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8267    3.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2516    5.9279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4640    5.2279    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.4640    3.8279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2516    3.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6723    5.9255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2516    1.7328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6723    7.3255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8847    8.0255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0971    7.3255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0971    5.9255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8847    5.2255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8267    1.7328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4061    5.9255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3054    5.2279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8847    9.4206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6723   10.1206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    6.2879    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0538    7.6879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    8.3879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6289    7.6879    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6289    6.2879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8413    5.5879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    9.7830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    8.3854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538   10.4830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  6  0  0  0
 10 12  2  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 11  1  0  0  0  0
  6 18  1  0  0  0  0
  2 19  1  0  0  0  0
 16 20  1  0  0  0  0
 14 21  1  0  0  0  0
 21 22  1  0  0  0  0
 23 19  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 23  1  0  0  0  0
 27 29  1  1  0  0  0
 25 30  1  1  0  0  0
 28 31  1  6  0  0  0
 31 32  1  0  0  0  0
 32 33  1  1  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 32  1  0  0  0  0
 35 38  1  1  0  0  0
 26 39  1  6  0  0  0
 34 40  1  6  0  0  0
 36 41  1  6  0  0  0
 37 42  1  6  0  0  0
 30 43  1  0  0  0  0
M  END
>  <Mol_ID> (538)
848

>  <Formula> (538)
C28H34O15

>  <MolWeight> (538)
610.56056

>  <Cat> (538)
S2332

>  <Name> (538)
Neohesperidin

>  <Synonyms> (538)
N/A

>  <Target> (538)
ROS

>  <Form> (538)
Free Base

>  <CAS> (538)
13241-33-3 

>  <URL> (538)
http://www.selleckchem.com/products/Neohesperidin.html

$$$$
Phenformin hydrochloride.cdx
csChFnd80/03062013462D

 16 15  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.1024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    2.1024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.6404    1.4195    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 10 14  2  0  0  0  0
 12 15  1  0  0  0  0
M  END
>  <Mol_ID> (539)
852

>  <Formula> (539)
C10H16ClN5

>  <MolWeight> (539)
241.72054

>  <Cat> (539)
S2542

>  <Name> (539)
Phenformin hydrochloride 

>  <Synonyms> (539)
N/A

>  <Target> (539)
AMPK

>  <Form> (539)
Hydrochloride 

>  <CAS> (539)
834-28-6

>  <URL> (539)
http://www.selleckchem.com/products/Phenformin-hydrochloride.html

$$$$
AZD5438.cdx
csChFnd80/03062013462D

 26 28  0  0  0  0  0  0  0  0999 V2000
    2.4165    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.0976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    4.1976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1698    3.6257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1066    4.6661    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4066    5.8785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0372    5.5875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9741    7.1531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0004    6.5210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6736    6.0899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2905    7.8857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  8  1  0  0  0  0
  2 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 14 17  2  0  0  0  0
 12 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 18  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
M  END
>  <Mol_ID> (540)
854

>  <Formula> (540)
C18H21N5O2S

>  <MolWeight> (540)
371.45664

>  <Cat> (540)
S2621

>  <Name> (540)
AZD5438

>  <Synonyms> (540)
N/A 

>  <Target> (540)
CDK

>  <Form> (540)
Free Base

>  <CAS> (540)
602306-29-6 

>  <URL> (540)
http://www.selleckchem.com/products/AZD5438.html

$$$$
MG132.cdx
csChFnd80/03062013462D

 34 34  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    3.5049    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4955    4.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    4.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    5.6098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    6.3098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    6.3098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    3.5049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    5.6049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9246    4.2073    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1370    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3495    4.2073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1370    2.1073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9246    5.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1412    6.3098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5619    3.5073    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.7743    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9868    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1992    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9868    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5619    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3495    1.4073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5461    6.3098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7789    7.6621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 12 10  1  1  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 13 18  1  0  0  0  0
 13 19  2  0  0  0  0
 20 18  1  1  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 20 24  1  0  0  0  0
 24 25  1  0  0  0  0
 22 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 26 31  1  1  0  0  0
 31 32  2  0  0  0  0
 25 33  1  0  0  0  0
 25 34  1  0  0  0  0
M  END
>  <Mol_ID> (541)
856

>  <Formula> (541)
C26H41N3O5

>  <MolWeight> (541)
475.62084

>  <Cat> (541)
S2619

>  <Name> (541)
MG-132

>  <Synonyms> (541)
N/A 

>  <Target> (541)
Proteasome

>  <Form> (541)
Free Base

>  <CAS> (541)
133407-82-6 

>  <URL> (541)
http://www.selleckchem.com/products/MG132.html

$$$$
OSI-027.cdx
csChFnd80/03062013462D

 30 34  0  0  0  0  0  0  0  0999 V2000
    0.0000    8.1861    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.7861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.0861    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.7861    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.1861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.8861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    6.3535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    7.4861    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    8.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   10.2812    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1875    9.9456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1875    5.0266    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5190   10.3782    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5190   11.7782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1875   12.2108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3646   11.0782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5594   12.7150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2683   14.0844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9368   14.5170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8964   13.5802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2507    3.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6833    2.6547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0527    2.3636    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9895    3.4040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5569    4.7355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8862   12.2839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9230   13.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4838    1.0368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5503    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8485    0.7467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  2  0  0  0  0
  6 10  1  0  0  0  0
  9 11  1  0  0  0  0
 12  7  1  1  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 11  2  0  0  0  0
 14 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 12 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 12  1  0  0  0  0
 17 26  1  0  0  0  0
 26 27  1  0  0  0  0
 23 28  1  6  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
M  END
>  <Mol_ID> (542)
857

>  <Formula> (542)
C21H22N6O3

>  <MolWeight> (542)
406.43778

>  <Cat> (542)
S2624

>  <Name> (542)
OSI-027

>  <Synonyms> (542)
N/A 

>  <Target> (542)
mTOR

>  <Form> (542)
Free Base

>  <CAS> (542)
936890-98-1

>  <URL> (542)
http://www.selleckchem.com/products/OSI027.html

$$$$
PP121.cdx
csChFnd80/03062013462D

 24 28  0  0  0  0  0  0  0  0999 V2000
    7.1581    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1581    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3706    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5830    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5830    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3706    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9145    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7374    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9145    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7247    2.0563    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8574    2.8792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4247    4.2106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0247    4.2106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5921    2.8792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2652    2.4480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326    3.2709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4326    1.1165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8326    1.1165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1247    5.4231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4247    6.6355    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0247    6.6355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3247    5.4231    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5199    5.4231    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
  1 11  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 15  1  0  0  0  0
 12 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 13  1  0  0  0  0
 20 24  1  0  0  0  0
M  END
>  <Mol_ID> (543)
858

>  <Formula> (543)
C17H17N7

>  <MolWeight> (543)
319.36378

>  <Cat> (543)
S2622

>  <Name> (543)
PP-121

>  <Synonyms> (543)
N/A

>  <Target> (543)
DNA-PK, mTOR, PDGF

>  <Form> (543)
Free Base

>  <CAS> (543)
1092788-83-4

>  <URL> (543)
http://www.selleckchem.com/products/PP121.html

$$$$
WP1130.cdx
csChFnd80/03062013462D

 24 25  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.7965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.6965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.3965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.7965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4965    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4965    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.4965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0602    2.7977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2706    3.4965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0602    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0602    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4810    2.7977    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2706    4.8942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6914    3.4965    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9018    2.7977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6914    4.8942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9018    5.5930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1122    4.8942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9018    1.3977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1143    0.6977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3267    1.3977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3267    2.7977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1143    3.4977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
 15 13  1  1  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 16 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 16  1  0  0  0  0
 11 12  3  0  0  0  0
M  END
>  <Mol_ID> (544)
861

>  <Formula> (544)
C19H18BrN3O

>  <MolWeight> (544)
384.26972

>  <Cat> (544)
S2243

>  <Name> (544)
Degrasyn (WP1130)

>  <Synonyms> (544)
N/A

>  <Target> (544)
DUB, Bcr-Abl

>  <Form> (544)
Free Base

>  <CAS> (544)
856243-80-6

>  <URL> (544)
http://www.selleckchem.com/products/WP1130.html

$$$$
Clomifene citrate.cdx
csChFnd80/03062013462D

 42 43  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.5086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.4086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.5086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.2086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.4086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.1086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.5086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.2086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.0086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.3085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.0086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.4086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    6.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.5061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    6.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    7.6061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    8.3061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    7.6061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.6037    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    8.3037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    7.6061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    8.3037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3158    7.6061    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    8.3037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7322    7.6061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3158    6.2110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    5.5134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0041    0.6523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2166    1.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4248    0.6547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6330    1.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8412    0.6547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0495    1.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2577    0.6547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0495    2.7474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2166    2.7474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6330    2.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4248    3.4450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8412    3.4450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9954    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  8  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 10 21  1  0  0  0  0
 18 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
 31 38  2  0  0  0  0
 33 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 33 42  1  0  0  0  0
M  END
>  <Mol_ID> (545)
862

>  <Formula> (545)
C32H36ClNO8

>  <MolWeight> (545)
598.08314

>  <Cat> (545)
S2561

>  <Name> (545)
Clomifene citrate (Serophene)

>  <Synonyms> (545)
Clomid, Serophene, Milophene

>  <Target> (545)
Estrogen/progestogen Receptor

>  <Form> (545)
Citrate

>  <CAS> (545)
50-41-9

>  <URL> (545)
http://www.selleckchem.com/products/Clomifene-citrate-Serophene.html

$$$$
Cloxacillin sodium.cdx
csChFnd80/03062013462D

 32 33  0  0  0  0  0  0  0  0999 V2000
    5.9743    5.3667    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9743    3.9667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3743    3.9667    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3743    5.3667    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7058    3.5340    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.5287    4.6667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7058    5.7993    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.7619    6.0667    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5536    5.3691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5536    3.9740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326    5.3229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2652    6.1458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8326    7.4773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4326    7.4773    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.1458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326    3.9278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0451    8.1773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2575    7.4773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4699    8.1773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4699    9.5773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2575   10.2773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0451    9.5773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8368   10.2749    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.9878    2.9802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7411    5.3667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7411    3.9667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1369    2.2072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2034    1.1704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5015    1.9171    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   12.0469   10.3832    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    7.3743    6.7667    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5910    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  1  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  4  1  0  0  0  0
  1  8  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 11  1  0  0  0  0
  9 12  1  0  0  0  0
 11 16  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
 22 23  1  0  0  0  0
  2 24  2  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  5 27  1  6  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
  4 31  1  6  0  0  0
 17 13  1  0  0  0  0
M  END
>  <Mol_ID> (546)
863

>  <Formula> (546)
C19H19ClN3NaO6S

>  <MolWeight> (546)
475.87843

>  <Cat> (546)
S2564

>  <Name> (546)
Cloxacillin sodium

>  <Synonyms> (546)
Cloxapen, Cloxacap, Orbenin

>  <Target> (546)
Antifection

>  <Form> (546)
Sodium Salt & hydrate

>  <CAS> (546)
7081-44-9

>  <URL> (546)
http://www.selleckchem.com/products/Cloxacillin-sodium-Cloxacap.html

$$$$
Cortisone acetate.cdx
csChFnd80/03062013462D

 32 35  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0330    5.9595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3977    6.2495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0995    6.9963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3312    5.2128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6958    5.5028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6294    4.4660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1270    6.8297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9542    4.2703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
 14 19  2  0  0  0  0
 17 20  1  1  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
  5 27  1  1  0  0  0
  9 28  1  1  0  0  0
 12 29  1  1  0  0  0
 10 30  1  6  0  0  0
 11 31  1  6  0  0  0
 17 32  1  6  0  0  0
M  END
>  <Mol_ID> (547)
865

>  <Formula> (547)
C23H30O6

>  <MolWeight> (547)
402.4807

>  <Cat> (547)
S2559

>  <Name> (547)
Cortisone acetate (Cortone)

>  <Synonyms> (547)
Artriona, Biocort Acetate, Cortadren, Incortin, NSC 49420, Scheroson 

>  <Target> (547)
Glucocorticoid Receptor

>  <Form> (547)
Free Base

>  <CAS> (547)
18357

>  <URL> (547)
http://www.selleckchem.com/products/Cortisone-acetate-Cortone.html

$$$$
BKM-120.cdx
csChFnd80/03062013462D

 29 32  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8927    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.8927    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.5951    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.0976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    6.2927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    9.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  8 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17  8  1  0  0  0  0
 14 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 19  1  0  0  0  0
 18 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 18  1  0  0  0  0
M  END
>  <Mol_ID> (548)
868

>  <Formula> (548)
C18H21F3N6O2

>  <MolWeight> (548)
410.3935496

>  <Cat> (548)
S2247

>  <Name> (548)
BKM120 (NVP-BKM120)

>  <Synonyms> (548)
N/A 

>  <Target> (548)
PI3K

>  <Form> (548)
Free Base

>  <CAS> (548)
944396-07-0

>  <URL> (548)
http://www.selleckchem.com/products/BKM-120.html

$$$$
CX-4945.cdx
csChFnd80/03062013462D

 25 28  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.5927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.6878    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.3878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.6878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.3878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    9.7878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   10.4878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.7878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    7.6903    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    2.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  8  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
 18 22  1  0  0  0  0
 13 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
M  END
>  <Mol_ID> (549)
869

>  <Formula> (549)
C19H12ClN3O2

>  <MolWeight> (549)
349.77048

>  <Cat> (549)
S2248

>  <Name> (549)
cx-4945 (Silmitasertib)

>  <Synonyms> (549)
N/A 

>  <Target> (549)
PKC

>  <Form> (549)
Free Base

>  <CAS> (549)
1009820-21-6

>  <URL> (549)
http://www.selleckchem.com/products/cx-4945-silmitasertib.html

$$$$
GW3965 hydrochloride.cdx
csChFnd80/03062013462D

 42 44  0  0  0  0  0  0  0  0999 V2000
    3.6247    8.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    6.8400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    6.1400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    6.8400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    8.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    8.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    6.1425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.8400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    6.1425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    6.8425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    6.1449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    6.8425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0949    6.1449    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3031    6.8425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5114    6.1449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0949    4.7498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    4.0522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5114    4.7449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7238    4.0449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9362    4.7449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9362    6.1449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7238    6.8449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7238    8.2400    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   18.1444    6.8425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3527    6.1449    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.1444    8.2376    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   19.3569    7.5425    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.4867    4.0522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2478    2.7046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7867    5.2646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3867    5.2646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6867    4.0522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3867    2.8398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7867    2.8398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2578    1.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6202    0.3623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9725    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9624    0.9900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6001    2.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    8.2352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.1425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8011    0.2630    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 15 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 15  1  0  0  0  0
 22 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 17 28  1  0  0  0  0
 17 29  1  0  0  0  0
 28 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 28  1  0  0  0  0
 29 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 29  1  0  0  0  0
  8 40  2  0  0  0  0
  8 41  1  0  0  0  0
M  END
>  <Mol_ID> (550)
870

>  <Formula> (550)
C33H32Cl2F3NO3

>  <MolWeight> (550)
618.5132896

>  <Cat> (550)
S2630

>  <Name> (550)
GW3965 HCl

>  <Synonyms> (550)
GW-3965

>  <Target> (550)
Liver X Receptor

>  <Form> (550)
hydrochloride

>  <CAS> (550)
405911-17-3

>  <URL> (550)
http://www.selleckchem.com/products/gw3965.html

$$$$
LY2157299.cdx
csChFnd80/03062013462D

 28 32  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.2438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.8438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.1438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.8438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.2438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.9438    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9936    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9936    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1262    5.0229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6936    6.3544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2936    6.3544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8610    5.0229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5262    5.0229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9588    6.3544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8262    7.1773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7811    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7811    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9936    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2060    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2060    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4185    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6309    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6309    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4185    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8391    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8391    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0473    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  8  1  0  0  0  0
  5 13  1  0  0  0  0
 10 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 11  1  0  0  0  0
  9 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21  9  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 21  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
M  END
>  <Mol_ID> (551)
871

>  <Formula> (551)
C22H19N5O

>  <MolWeight> (551)
369.41916

>  <Cat> (551)
S2230

>  <Name> (551)
Galunisertib (LY2157299)

>  <Synonyms> (551)
N/A 

>  <Target> (551)
TGF-beta/Smad

>  <Form> (551)
Free Base

>  <CAS> (551)
700874-72-2

>  <URL> (551)
http://www.selleckchem.com/products/ly2157299.html

$$$$
TAK733.cdx
csChFnd80/03062013462D

 28 30  0  0  0  0  0  0  0  0999 V2000
    3.6247    3.4951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    1.3951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    1.3951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.4951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    5.5903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    4.1927    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    8.3854    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    8.3854    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  6 11  2  0  0  0  0
  1 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  6  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
  8 17  2  0  0  0  0
  7 18  1  0  0  0  0
 10 19  1  0  0  0  0
 19 20  1  0  0  0  0
  9 21  1  0  0  0  0
 20 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 20  1  0  0  0  0
 26 27  1  0  0  0  0
 24 28  1  0  0  0  0
M  END
>  <Mol_ID> (552)
873

>  <Formula> (552)
C17H15F2IN4O4

>  <MolWeight> (552)
504.2266764

>  <Cat> (552)
S2617

>  <Name> (552)
TAK-733

>  <Synonyms> (552)
N/A 

>  <Target> (552)
MEK

>  <Form> (552)
Free Base

>  <CAS> (552)
1035555-63-5

>  <URL> (552)
http://www.selleckchem.com/products/tak-733.html

$$$$
CCT128930.cdx
csChFnd80/03062013462D

 24 27  0  0  0  0  0  0  0  0999 V2000
    5.1773    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1773    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3897    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6022    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6022    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3897    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9337    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7566    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9337    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3897    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6022    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6022    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3897    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1773    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1773    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3797    7.9851    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3998    7.9851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0522    7.6240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0622    8.6140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7099    8.2516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3476    6.8993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3376    5.9094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6898    6.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.5382    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 10  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 18  1  0  0  0  0
 21 24  1  0  0  0  0
M  END
>  <Mol_ID> (553)
875

>  <Formula> (553)
C18H20ClN5

>  <MolWeight> (553)
341.8379

>  <Cat> (553)
S2635

>  <Name> (553)
CCT128930

>  <Synonyms> (553)
N/A 

>  <Target> (553)
Akt

>  <Form> (553)
Free Base

>  <CAS> (553)
885499-61-6

>  <URL> (553)
http://www.selleckchem.com/products/cct128930.html

$$$$
R7935788.cdx
csChFnd80/03062013462D

 40 43  0  0  0  0  0  0  0  0999 V2000
    2.4165    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.8903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.6976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.8903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.7927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    4.8927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    2.0951    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    4.8903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    4.8927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7364    2.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9489    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9489    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7364    4.8927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7364    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9446    6.9854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9446    8.3854    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   18.1571    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1613    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1571    4.8903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7364    9.0830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1529    9.0830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9446    9.7854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  1  0  0  0  0
  3 11  1  0  0  0  0
 11 12  1  0  0  0  0
  5 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 22  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 26  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 29 35  1  0  0  0  0
 29 36  1  0  0  0  0
 30 37  2  0  0  0  0
 34 38  1  0  0  0  0
 34 39  1  0  0  0  0
 34 40  2  0  0  0  0
M  END
>  <Mol_ID> (554)
876

>  <Formula> (554)
C23H26FN6O9P

>  <MolWeight> (554)
580.4595042

>  <Cat> (554)
S2625

>  <Name> (554)
R788 (Fostamatinib)

>  <Synonyms> (554)
N/A 

>  <Target> (554)
Syk

>  <Form> (554)
Free Base

>  <CAS> (554)
901119-35-5

>  <URL> (554)
http://www.selleckchem.com/products/R7935788-Fostamatinib.html

$$$$
A66.cdx
csChFnd80/03062013462D

 26 28  0  0  0  0  0  0  0  0999 V2000
    0.4554    4.5118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4554    3.1118    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7869    2.6792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6098    3.8118    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7869    4.9444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2180    1.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5827    1.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2845    0.3155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5804    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2180    6.2713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5495    6.7039    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.5495    8.1039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2180    8.5365    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3951    7.4039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.4039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6782    8.9239    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9527    8.3565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0814    9.1765    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0986    6.9690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4129    8.7439    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2358    9.8765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4129   11.0091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0814   10.5765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8440    7.4170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9105    6.3802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2087    7.1270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  1  2  0  0  0  0
  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 10  2  0  0  0  0
 14 15  1  0  0  0  0
 12 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 18  1  0  0  0  0
 20 24  1  1  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
M  END
>  <Mol_ID> (555)
878

>  <Formula> (555)
C17H23N5O2S2

>  <MolWeight> (555)
393.52682

>  <Cat> (555)
S2636

>  <Name> (555)
A66

>  <Synonyms> (555)
N/A 

>  <Target> (555)
PI3K

>  <Form> (555)
Free Base

>  <CAS> (555)
1166227-08-2 

>  <URL> (555)
http://www.selleckchem.com/products/a66.html

$$$$
A-674563.cdx
csChFnd80/03062013462D

 27 30  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.5062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.4062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.1062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.5062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.2038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.5062    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0496    5.2038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.5062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    5.2038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    4.5038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    5.2038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    6.6038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    7.3038    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    6.6038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    4.5062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    3.1062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    2.4062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    3.1062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    4.5062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    5.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6026    1.0368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9949    0.8905    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5644    2.1694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6691    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.1111    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
 19 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 20  1  0  0  0  0
 23 26  1  0  0  0  0
  8 27  1  1  0  0  0
 13 17  1  0  0  0  0
M  END
>  <Mol_ID> (556)
881

>  <Formula> (556)
C22H22N4O

>  <MolWeight> (556)
358.43628

>  <Cat> (556)
S2670

>  <Name> (556)
A-674563

>  <Synonyms> (556)
N/A

>  <Target> (556)
Akt, CDK, PKA

>  <Form> (556)
Free Base

>  <CAS> (556)
552325-73-2

>  <URL> (556)
http://www.selleckchem.com/products/a-674563.html

$$$$
AS252424.cdx
csChFnd80/03062013462D

 21 23  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9936    2.1972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8610    1.3743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2936    0.0428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6936    0.0428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1262    1.3743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3386    2.0743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7386    2.0743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5615    0.9417    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.8930    1.3743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8930    2.7743    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5615    3.2069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1304    4.5338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0217    0.5543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  3  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  9  1  0  0  0  0
 10  4  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 15  1  0  0  0  0
 19 20  2  0  0  0  0
 17 21  2  0  0  0  0
M  END
>  <Mol_ID> (557)
882

>  <Formula> (557)
C14H8FNO4S

>  <MolWeight> (557)
305.2810232

>  <Cat> (557)
S2671

>  <Name> (557)
AS-252424

>  <Synonyms> (557)
N/A

>  <Target> (557)
PI3K

>  <Form> (557)
Free Base

>  <CAS> (557)
900515-16-4

>  <URL> (557)
http://www.selleckchem.com/products/as-252424.html

$$$$
CHIR124.cdx
csChFnd80/03062013462D

 30 35  0  0  0  0  0  0  0  0999 V2000
    6.1422    7.2892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1422    5.8892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3546    5.1892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5670    5.8892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5670    7.2892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3546    7.9892    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4234    3.7138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4234    5.1129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6346    5.8150    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8483    5.1129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8483    3.7138    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2117    5.8125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.1129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.7138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2117    3.0143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9339    7.9868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7795    5.1892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9919    5.8892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9919    7.2892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7795    7.9892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2001    5.1917    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.3546    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1464    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9339    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7215    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7215    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9339    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1464    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5109    0.9747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4588    1.7038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  7 11  1  0  0  0  0
 10  2  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15  7  1  0  0  0  0
  1 16  2  0  0  0  0
  4 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20  5  1  0  0  0  0
 18 21  1  0  0  0  0
  3 22  1  0  0  0  0
 23 22  1  6  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 23  1  0  0  0  0
 27 29  1  0  0  0  0
 24 30  1  0  0  0  0
 30 29  1  0  0  0  0
M  END
>  <Mol_ID> (558)
885

>  <Formula> (558)
C23H22ClN5O

>  <MolWeight> (558)
419.90668

>  <Cat> (558)
S2683

>  <Name> (558)
CHIR-124

>  <Synonyms> (558)
N/A

>  <Target> (558)
Chk

>  <Form> (558)
Free Base

>  <CAS> (558)
405168-58-3

>  <URL> (558)
http://www.selleckchem.com/products/chir-124.html

$$$$
LY2608204.cdx
csChFnd80/03062013462D

 37 42  0  0  0  0  0  0  0  0999 V2000
    3.8207    4.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8207    2.6100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0331    1.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2455    2.6100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2455    4.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0331    4.7100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    1.9124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3100    0.7042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9149    3.1207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4538    4.7076    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1538    5.9200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7538    5.9200    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5455    6.6176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5455    8.0176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3331    8.7176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1207    8.0176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1207    6.6176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3331    5.9176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4403    3.7211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7879    4.0822    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0792    2.3735    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7744    3.0956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5554    1.7129    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8028    1.0773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7927    2.0672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1572    3.3146    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.1707    1.8490    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.0487    2.9332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4267    2.7150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3046    3.7992    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.7027    3.7259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2044    5.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1164    5.9140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9423    5.1515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11  8  1  0  0  0  0
  7 12  2  0  0  0  0
 13  5  1  6  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 13  1  0  0  0  0
 15 16  1  6  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 16  1  0  0  0  0
 13 22  1  1  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 25  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 33  1  0  0  0  0
M  END
>  <Mol_ID> (559)
886

>  <Formula> (559)
C28H37N3O3S3

>  <MolWeight> (559)
559.80668

>  <Cat> (559)
S2155

>  <Name> (559)
LY2608204

>  <Synonyms> (559)
N/A

>  <Target> (559)
Others

>  <Form> (559)
Free Base

>  <CAS> (559)
1234703-40-2

>  <URL> (559)
http://www.selleckchem.com/products/ly2608204.html

$$$$
MK0752.cdx
csChFnd80/03062013462D

 29 31  0  0  0  0  0  0  0  0999 V2000
    8.6553    8.3382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9553    7.1258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6553    5.9134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0553    5.9134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7553    7.1258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0553    8.3382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9578    4.7051    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.7529    9.5465    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    3.4927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7496    5.4027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1660    4.0076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8329    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8329    2.0927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0453    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    0.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    3.4903    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    0.6951    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  7 11  2  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16  9  1  0  0  0  0
  9 17  1  1  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
 21 23  1  0  0  0  0
 18 24  1  0  0  0  0
 14 25  1  6  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
M  END
>  <Mol_ID> (560)
888

>  <Formula> (560)
C21H21ClF2O4S

>  <MolWeight> (560)
442.9038464

>  <Cat> (560)
S2660

>  <Name> (560)
MK-0752

>  <Synonyms> (560)
N/A

>  <Target> (560)
Gamma-secretase

>  <Form> (560)
Free Base

>  <CAS> (560)
471905-41-6 

>  <URL> (560)
http://www.selleckchem.com/products/mk-0752.html

$$$$
TAK-700.cdx
csChFnd80/03062013462D

 23 26  0  0  0  0  0  0  0  0999 V2000
    3.6247    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0495    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0495    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    4.1903    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.9616    3.6208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8984    4.6613    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1984    5.8737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8290    5.5826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6616    2.4084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0310    2.6995    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1774    4.0918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    4.8903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 15  1  0  0  0  0
 16 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
 15 23  1  0  0  0  0
M  END
>  <Mol_ID> (561)
891

>  <Formula> (561)
C18H17N3O2

>  <MolWeight> (561)
307.34648

>  <Cat> (561)
S1195

>  <Name> (561)
TAK-700 (Orteronel)

>  <Synonyms> (561)
TAK700

>  <Target> (561)
P450

>  <Form> (561)
Free Base

>  <CAS> (561)
566939-85-3

>  <URL> (561)
http://www.selleckchem.com/products/TAK-700.html

$$$$
PF-00562271.cdx
csChFnd80/03062013462D

 45 48  0  0  0  0  0  0  0  0999 V2000
    1.2082   11.2146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    9.8146    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    9.1146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    9.8146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331   11.2146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207   11.9146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    7.7195    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    7.0219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0219    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    9.1170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    9.8146    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    9.1170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    7.7170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    7.0170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    7.7170    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    9.1170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    9.8170    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    7.0195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    7.7170    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    5.6243    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    6.3195    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5149    8.2301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9100    5.8137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    9.8146    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    9.1170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    7.7170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    7.0170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    7.7170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    9.1170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    9.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8555    7.2844    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.6784    8.4170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8555    9.5496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0735    8.4170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7916    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7916    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0040    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2164    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2164    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0040    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4247    2.7976    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.6329    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7247    4.0100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1247    4.0100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
  9 22  2  0  0  0  0
  9 23  1  0  0  0  0
  9 24  2  0  0  0  0
 16 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 26  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 30  1  0  0  0  0
 33 35  2  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 36  1  0  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  2  0  0  0  0
 42 45  2  0  0  0  0
M  END
>  <Mol_ID> (562)
892

>  <Formula> (562)
C27H26F3N7O6S2

>  <MolWeight> (562)
665.6638496

>  <Cat> (562)
S2672

>  <Name> (562)
PF-00562271

>  <Synonyms> (562)
N/A

>  <Target> (562)
FAK

>  <Form> (562)
Benzenesulfonic

>  <CAS> (562)
939791-38-5

>  <URL> (562)
http://www.selleckchem.com/products/pf-00562271.html

$$$$
R547.cdx
csChFnd80/03062013462D

 30 32  0  0  0  0  0  0  0  0999 V2000
    6.2879    7.2704    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5879    6.0580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2879    4.8455    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6879    4.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3879    6.0580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6879    7.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3854    8.4786    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7830    6.0580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4806    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4806    7.2662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7806    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4806    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8806    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5806    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8806    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3854    3.6373    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.7830    1.2166    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.5781    6.0580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9781    6.0580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1927    6.0580    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4927    4.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0927    4.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3927    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0927    2.4207    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4927    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1927    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3951    1.2124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0927    0.0042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6951    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15  9  1  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
  2 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 21  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 27 30  2  0  0  0  0
M  END
>  <Mol_ID> (563)
893

>  <Formula> (563)
C18H21F2N5O4S

>  <MolWeight> (563)
441.4522464

>  <Cat> (563)
S2688

>  <Name> (563)
R547

>  <Synonyms> (563)
N/A

>  <Target> (563)
CDK

>  <Form> (563)
Free Base

>  <CAS> (563)
741713-40-6

>  <URL> (563)
http://www.selleckchem.com/products/r547.html

$$$$
SNX2112.cdx
csChFnd80/03062013462D

 33 36  0  0  0  0  0  0  0  0999 V2000
    1.6951    8.0527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6951    6.6527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9075    5.9527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1200    6.6527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1200    8.0527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9075    8.7527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9075   10.1479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6993   10.8454    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1158   10.8454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3282    8.7503    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5364    8.0527    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5364    6.6527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7489    5.9527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9613    6.6527    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.9613    8.0527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7489    8.7527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1695    5.9552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9075    4.5576    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7749    3.7347    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2075    2.4032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6075    2.4032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0402    3.7347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5443    1.3628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9137    1.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3464    2.9854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4096    4.0258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3875    1.2745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9550    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4204    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.3975    0.2846    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.1132    0.0360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6987    3.3477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5588    2.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  5 10  1  0  0  0  0
 11 10  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 11  1  0  0  0  0
 14 17  1  6  0  0  0
  3 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 18  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 22  1  0  0  0  0
 20 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 23 31  2  0  0  0  0
 25 32  1  0  0  0  0
 25 33  1  0  0  0  0
M  END
>  <Mol_ID> (564)
894

>  <Formula> (564)
C23H27F3N4O3

>  <MolWeight> (564)
464.4806896

>  <Cat> (564)
S2639

>  <Name> (564)
SNX-2112

>  <Synonyms> (564)
N/A

>  <Target> (564)
HSP

>  <Form> (564)
Free Base

>  <CAS> (564)
908112-43-6

>  <URL> (564)
http://www.selleckchem.com/products/snx-2112.html

$$$$
WAY-600.cdx
csChFnd80/03062013462D

 37 43  0  0  0  0  0  0  0  0999 V2000
    2.1544    6.9643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    5.5643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    4.8643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    5.5643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    6.9643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    7.6643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    7.6619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9999    6.9619    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2123    7.6619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2123    9.0619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9999    9.7619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    9.0619    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    7.3970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    5.1317    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5438    7.2293    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3667    8.3619    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5438    9.4945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9999   11.1571    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2123   11.8571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2123   13.2571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9999   13.9571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875   13.2571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875   11.8571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9750    5.9024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0382    4.8620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4708    3.5306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8402    3.2395    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7770    4.2799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3444    5.6114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2713    1.9126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6360    1.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0686    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4380    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3748    1.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9422    2.3719    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.5728    2.6630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
  1 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15  2  1  0  0  0  0
  9 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 10  1  0  0  0  0
 11 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 19  1  0  0  0  0
 16 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 25  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 32  1  0  0  0  0
M  END
>  <Mol_ID> (565)
895

>  <Formula> (565)
C28H30N8O

>  <MolWeight> (565)
494.5908

>  <Cat> (565)
S2689

>  <Name> (565)
WAY-600

>  <Synonyms> (565)
N/A 

>  <Target> (565)
mTOR

>  <Form> (565)
Free Base

>  <CAS> (565)
1062159-35-6 

>  <URL> (565)
http://www.selleckchem.com/products/way-600.html

$$$$
WYE125132.cdx
csChFnd80/03062013462D

 38 44  0  0  0  0  0  0  0  0999 V2000
    6.2830    8.4744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5830    7.2620    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2830    6.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6830    6.0495    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3830    7.2620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6830    8.4744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7524    7.5531    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8987    8.9454    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6198    9.5148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8545   11.3327    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.5517   10.8210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1499   12.0867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4330   12.6454    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.8545   14.0965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7185   12.0916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1623   10.8333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4725    9.8024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7892    6.6195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5854    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4981    5.2501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5385    4.3133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8700    4.7460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1611    6.1154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1207    7.0522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7237    3.3536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0026    2.7842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9394    3.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2394    5.0370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1854    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4854    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1854    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5854    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2854    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4878    1.2082    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0927    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3951    2.4165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3951    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  6  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 10 14  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 10 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 17  1  0  0  0  0
  1 17  1  0  0  0  0
  7 18  1  0  0  0  0
  3 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 18  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 22  1  0  0  0  0
 19 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 19  1  0  0  0  0
 31 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
M  END
>  <Mol_ID> (566)
896

>  <Formula> (566)
C27H33N7O4

>  <MolWeight> (566)
519.59542

>  <Cat> (566)
S2661

>  <Name> (566)
WYE-125132

>  <Synonyms> (566)
N/A

>  <Target> (566)
mTOR

>  <Form> (566)
Free Base

>  <CAS> (566)
1144068-46-1

>  <URL> (566)
http://www.selleckchem.com/products/wye-125132.html

$$$$
untitled.cdx
csChFnd80/03062013462D

 36 38  0  0  0  0  0  0  0  0999 V2000
    2.4206    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4206    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.3951    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4164    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4997    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4997    5.6049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    6.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    5.6049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7122    6.3049    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9204    5.6073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7122    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3122    7.7000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.7122    9.1000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.1122    7.7000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.3024    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3283    5.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    7.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3283    8.3878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5323    7.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3283    9.7781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5323    9.0829    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.3283    4.2171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5323    6.3024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7363    5.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9403    6.3024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1527    7.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.0339    4.3907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4388    4.3907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  5 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  1  0  0  0
 17 19  1  0  0  0  0
 23 18  1  1  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 24 30  2  0  0  0  0
 24 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 32  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 33 34  3  0  0  0  0
M  END
>  <Mol_ID> (567)
898

>  <Formula> (567)
C25H27F4N3O3S

>  <MolWeight> (567)
525.5587928

>  <Cat> (567)
S1115

>  <Name> (567)
Odanacatib (MK 0822)

>  <Synonyms> (567)
MK0822

>  <Target> (567)
Cathepsin K

>  <Form> (567)
Free Base

>  <CAS> (567)
603139-19-1

>  <URL> (567)
http://www.selleckchem.com/products/Odanacatib-(MK0822).html

$$$$
BMS-754807.cdx
csChFnd80/03062013462D

 34 39  0  0  0  0  0  0  0  0999 V2000
    2.1544    3.7810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    2.3810    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    1.6810    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    2.3810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    3.7810    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    4.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    4.2136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    1.9484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    5.8761    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5750    6.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    1.6834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8540    6.0043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7908    7.0447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0908    8.2571    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7214    7.9660    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9338    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3032    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0032    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0664    2.2528    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.1783    6.8988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3109    6.0759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4573    7.4683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3664    3.4653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2789    2.9528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2789    4.3480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4871    2.2553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6953    2.9528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9078    2.2528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1202    2.9528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1202    4.3528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9078    5.0528    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6953    4.3528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3284    5.0504    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  2  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  1  0  0  0  0
  4 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 11  2  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 12  1  0  0  0  0
 14 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 21  1  0  0  0  0
 20 24  1  1  0  0  0
 20 25  1  6  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 28  1  0  0  0  0
 31 34  1  0  0  0  0
M  END
>  <Mol_ID> (568)
899

>  <Formula> (568)
C23H24FN9O

>  <MolWeight> (568)
461.4947632

>  <Cat> (568)
S1124

>  <Name> (568)
BMS-754807

>  <Synonyms> (568)
N/A 

>  <Target> (568)
IGF-1R

>  <Form> (568)
Free Base

>  <CAS> (568)
1001350-96-4

>  <URL> (568)
http://www.selleckchem.com/products/BMS-754807.html

$$$$
TWS119.cdx
csChFnd80/03062013462D

 24 27  0  0  0  0  0  0  0  0999 V2000
    0.0000    6.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.9976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.3927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1770    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9999    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1770    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3951    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0951    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4951    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1951    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4951    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0951    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1926    3.8207    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 14  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 18  1  0  0  0  0
 22 24  1  0  0  0  0
M  END
>  <Mol_ID> (569)
902

>  <Formula> (569)
C18H14N4O2

>  <MolWeight> (569)
318.32936

>  <Cat> (569)
S1590

>  <Name> (569)
TWS119

>  <Synonyms> (569)
N/A

>  <Target> (569)
GSK-3

>  <Form> (569)
Free Base

>  <CAS> (569)
601514-19-6

>  <URL> (569)
http://www.selleckchem.com/products/TWS119.html

$$$$
Apatinib.cdx
csChFnd80/03062013462D

 35 37  0  0  0  0  0  0  0  0999 V2000
   10.9104    2.6104    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.9104    4.0104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3104    2.6104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5104    2.6104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9104    1.2104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9784    8.5306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9152    9.5710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2152   10.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8458   10.4923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0618    7.7477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4242    6.3954    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  2  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  6  1  0  0  0  0
  9 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 14 15  2  0  0  0  0
 13 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
 19 22  1  0  0  0  0
 12 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 22  1  0  0  0  0
 22 28  1  0  0  0  0
 28 29  3  0  0  0  0
 23 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 30  1  0  0  0  0
M  END
>  <Mol_ID> (570)
903

>  <Formula> (570)
C25H27N5O4S

>  <MolWeight> (570)
493.57798

>  <Cat> (570)
S2221

>  <Name> (570)
Apatinib mesylate

>  <Synonyms> (570)
YN968D1

>  <Target> (570)
VEGFR

>  <Form> (570)
mesylate

>  <CAS> (570)
811803-05-1

>  <URL> (570)
http://www.selleckchem.com/products/Apatinib-YN968D1.html

$$$$
untitled.cdx
csChFnd80/03062013462D

 34 38  0  0  0  0  0  0  0  0999 V2000
    3.6331    9.1702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    7.7702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    7.0702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    7.7702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    9.1702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    9.8702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3894    7.3376    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2123    8.4702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3894    9.6028    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.8678    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   11.2678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   11.9678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   11.2678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.8678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.1678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.6751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6075    8.4702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3075    7.2578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7075    7.2578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4075    8.4702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3075    9.6826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6099   10.8909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7075    9.6826    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6099    6.0496    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3075    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6099    3.6331    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.3075    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6075    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3075    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7075    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4075    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7075    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8026    1.2124    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.2148    3.6331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  1 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 10  1  0  0  0  0
  3 16  1  0  0  0  0
  8 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 21 17  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 20  1  0  0  0  0
 18 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 27  1  0  0  0  0
 31 33  1  0  0  0  0
 26 34  1  6  0  0  0
M  END
>  <Mol_ID> (571)
904

>  <Formula> (571)
C25H26ClN5O3

>  <MolWeight> (571)
479.95864

>  <Cat> (571)
S1012

>  <Name> (571)
BMS-536924

>  <Synonyms> (571)
N/A 

>  <Target> (571)
IGF-1R

>  <Form> (571)
Free Base

>  <CAS> (571)
468740-43-4

>  <URL> (571)
http://www.selleckchem.com/products/BMS-536924.html

$$$$
937174-76-0.cdx
csChFnd80/03062013462D

 31 34  0  0  0  0  0  0  0  0999 V2000
    5.7039    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7039    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9163    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1288    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1288    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9163    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3724    4.6278    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5495    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3724    2.3625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9163    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9163    7.6854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9163    9.0806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7081    9.7781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1246    9.7781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9163   10.4757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9163    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1246    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3328    0.7000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.5452    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7577    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7577    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5452    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3328    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9413    1.0357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5766    0.7456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3315    4.6278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3315    2.3625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7626    5.9546    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  2  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  3  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
  3 16  1  0  0  0  0
 16 17  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 18  1  0  0  0  0
 18 17  1  1  0  0  0
  9 24  1  0  0  0  0
 24 25  1  0  0  0  0
  8 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 26  2  0  0  0  0
 27 31  1  0  0  0  0
M  END
>  <Mol_ID> (572)
905

>  <Formula> (572)
C21H27N7O3

>  <MolWeight> (572)
425.48418

>  <Cat> (572)
S1113

>  <Name> (572)
GSK690693

>  <Synonyms> (572)
N/A

>  <Target> (572)
Akt

>  <Form> (572)
Free Base

>  <CAS> (572)
937174-76-0

>  <URL> (572)
http://www.selleckchem.com/products/GSK690693.html

$$$$
Ginkgolide A.cdx
csChFnd80/03062013462D

 31 36  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    3.5918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2229    2.4591    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5544    2.8918    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5544    4.2918    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2229    4.7244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8859    2.4591    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7088    3.5918    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8859    4.7244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5317    2.4591    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8631    2.8918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8631    4.2918    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5317    4.7244    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.2482    1.1068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1693    1.1068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3989    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5544    1.4966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5544    5.6869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2229    1.0591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5216    1.4692    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9918    5.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8460    6.4993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2664    4.5443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1205    5.9318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8840    5.0867    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9572    6.4848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6502    6.9865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7692    5.8985    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2891    8.3341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7813    3.8105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7792    6.8885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  2  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  8  1  0  0  0  0
  7 14  1  6  0  0  0
 10 15  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
  4 17  1  6  0  0  0
  5 18  1  6  0  0  0
  3 19  1  6  0  0  0
 10 20  1  6  0  0  0
 12 21  1  6  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 13 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 13  1  0  0  0  0
 27 29  2  0  0  0  0
 25 30  1  1  0  0  0
  7 30  1  0  0  0  0
 28 31  1  1  0  0  0
M  END
>  <Mol_ID> (573)
907

>  <Formula> (573)
C20H24O9

>  <MolWeight> (573)
408.39916

>  <Cat> (573)
S2026

>  <Name> (573)
Ginkgolide A

>  <Synonyms> (573)
BN52020

>  <Target> (573)
GABA Receptor

>  <Form> (573)
Free Base

>  <CAS> (573)
15291-75-5

>  <URL> (573)
http://www.selleckchem.com/products/ginkgolide-a.html

$$$$
Curcumin.cdx
csChFnd80/03062013462D

 27 28  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3452    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5577    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    4.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    4.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5577    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7743    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9910    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9910    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7743    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2034    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2034    2.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4158    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  2  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 12 18  2  0  0  0  0
 14 19  1  0  0  0  0
 17 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 17  1  0  0  0  0
 22 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
>  <Mol_ID> (574)
908

>  <Formula> (574)
C21H20O6

>  <MolWeight> (574)
368.3799

>  <Cat> (574)
S1848

>  <Name> (574)
Curcumin

>  <Synonyms> (574)
Diferuloylmethane, Natural Yellow 3, C.I. 75300 

>  <Target> (574)
NF-¦ÊB,Histone Acetyltransferase,Nrf2

>  <Form> (574)
Free Base

>  <CAS> (574)
458-37-7

>  <URL> (574)
http://www.selleckchem.com/products/Curcumin.html

$$$$
LY2603618.cdx
csChFnd80/03062013462D

 27 29  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.6879    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.7879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   10.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.7879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.3879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.1927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    1.3951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11 10  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 11  1  0  0  0  0
  5 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 18 21  2  0  0  0  0
 20 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 20  1  0  0  0  0
 24 27  1  0  0  0  0
M  END
>  <Mol_ID> (575)
910

>  <Formula> (575)
C18H22BrN5O3

>  <MolWeight> (575)
436.30298

>  <Cat> (575)
S2626

>  <Name> (575)
LY2603618 (IC-83)

>  <Synonyms> (575)
N/A 

>  <Target> (575)
Chk

>  <Form> (575)
Free Base

>  <CAS> (575)
911222-45-2

>  <URL> (575)
http://www.selleckchem.com/products/LY2603618-IC-83.html

$$$$
Prednisolone acetate.cdx
csChFnd80/03062013462D

 32 35  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2395    5.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2261    6.9714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8919    6.3460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4162    5.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8143    5.3326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5737    6.6103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5636    7.6003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2025    8.9479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9112    7.2392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
  5 22  1  1  0  0  0
  9 23  1  1  0  0  0
 14 24  1  1  0  0  0
 12 25  1  1  0  0  0
 10 26  1  6  0  0  0
 11 27  1  6  0  0  0
 17 28  1  6  0  0  0
 20 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
M  END
>  <Mol_ID> (576)
911

>  <Formula> (576)
C23H30O6

>  <MolWeight> (576)
402.4807

>  <Cat> (576)
S2570

>  <Name> (576)
Prednisolone acetate (Omnipred)

>  <Synonyms> (576)
Omnipred

>  <Target> (576)
Glucocorticoid Receptor

>  <Form> (576)
Free Base

>  <CAS> (576)
52-21-1

>  <URL> (576)
http://www.selleckchem.com/products/Prednisolone-acetate-Omnipred.html

$$$$
GSK1120212.cdx
csChFnd80/03062013462D

 37 41  0  0  0  0  0  0  0  0999 V2000
    3.6289    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.8927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.9903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    4.8927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    6.9927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    6.9903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3869    2.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0869    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.0024    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    9.0879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786   10.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662   11.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538   10.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    9.0879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869   11.1854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951   10.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033   11.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    9.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  2  0  0  0  0
  2  8  1  0  0  0  0
  6  9  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  5  1  0  0  0  0
 13 14  1  0  0  0  0
 12 15  2  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 16  1  0  0  0  0
 10 19  2  0  0  0  0
  3 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 21  1  0  0  0  0
 24 27  1  0  0  0  0
 26 28  1  0  0  0  0
 14 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 14  1  0  0  0  0
 30 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
M  END
>  <Mol_ID> (577)
914

>  <Formula> (577)
C26H23FIN5O4

>  <MolWeight> (577)
615.3947932

>  <Cat> (577)
S2673

>  <Name> (577)
GSK1120212 (Trametinib)

>  <Synonyms> (577)
GSK212 

>  <Target> (577)
MEK 

>  <Form> (577)
Free Base

>  <CAS> (577)
871700-17-3

>  <URL> (577)
http://www.selleckchem.com/products/gsk1120212-(jtp-74057).html

$$$$
ICG001.cdx
csChFnd80/03062013462D

 42 47  0  0  0  0  0  0  0  0999 V2000
    0.0000   10.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   10.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   11.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    8.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    9.0951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    8.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    9.0951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    7.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    8.3951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6826    9.0951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826   10.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702   11.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578   10.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    6.2951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    8.3951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8909   11.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    7.6951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    6.2976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    9.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7364    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7364    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    9.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9446    6.2976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 10  1  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 13  1  0  0  0  0
 14 21  2  0  0  0  0
 12 22  1  1  0  0  0
 19 23  2  0  0  0  0
 18 24  1  0  0  0  0
 20 25  1  1  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 26  1  0  0  0  0
 29 32  1  0  0  0  0
 24 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 33  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 38  1  0  0  0  0
M  END
>  <Mol_ID> (578)
915

>  <Formula> (578)
C33H32N4O4

>  <MolWeight> (578)
548.63158

>  <Cat> (578)
S2662

>  <Name> (578)
ICG-001

>  <Synonyms> (578)
N/A

>  <Target> (578)
Wnt/beta-catenin

>  <Form> (578)
Free Base

>  <CAS> (578)
780757-88-2

>  <URL> (578)
http://www.selleckchem.com/products/icg-001.html

$$$$
PF3845.cdx
csChFnd80/03062013462D

 33 36  0  0  0  0  0  0  0  0999 V2000
    2.4207    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1927    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    2.1000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4976    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5282    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5282    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7364    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9446    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7364    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1529    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3653    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5777    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.5777    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3653    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1529    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 14 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 19  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 28  1  0  0  0  0
M  END
>  <Mol_ID> (579)
916

>  <Formula> (579)
C24H23F3N4O2

>  <MolWeight> (579)
456.4602296

>  <Cat> (579)
S2666

>  <Name> (579)
PF-3845

>  <Synonyms> (579)
N/A

>  <Target> (579)
FAAH

>  <Form> (579)
Free Base

>  <CAS> (579)
1196109-52-0

>  <URL> (579)
http://www.selleckchem.com/products/pf-3845.html

$$$$
SNX5422.cdx
csChFnd80/03062013462D

 37 40  0  0  0  0  0  0  0  0999 V2000
    5.0041    4.5207    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6725    4.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6720    6.3529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0034    6.7859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8266    5.6536    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4603    4.2525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2476    4.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2472    6.3521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4594    7.0525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3112    3.9113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4589    8.4476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4341    8.1129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5002    9.1494    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.7986    8.4034    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7247    9.4824    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2165    3.8207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2165    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4290    1.7207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6414    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6414    3.8207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4290    4.5207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8496    4.5182    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0579    3.8207    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.0579    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2703    1.7207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4827    2.4207    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.4827    3.8207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2703    4.5207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6910    1.7231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8992    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1074    1.7231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3156    2.4207    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.8992    3.8158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3414    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6438    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7366    1.2082    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  1  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  3  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  9 12  2  0  0  0  0
  4 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
  1 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
 21 23  1  0  0  0  0
 24 23  1  1  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 24  1  0  0  0  0
 27 30  1  6  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 31 34  2  0  0  0  0
 20 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
M  END
>  <Mol_ID> (580)
917

>  <Formula> (580)
C25H30F3N5O4

>  <MolWeight> (580)
521.5320096

>  <Cat> (580)
S2656

>  <Name> (580)
PF-04929113 (SNX-5422)

>  <Synonyms> (580)
N/A 

>  <Target> (580)
HSP

>  <Form> (580)
Free Base

>  <CAS> (580)
908115-27-5

>  <URL> (580)
http://www.selleckchem.com/products/pf-04929113.html

$$$$
ADL5859.cdx
csChFnd80/03062013462D

 30 32  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.5964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.5964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.2964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.6964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.3964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.6964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.2964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4280   10.4909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8466   10.4909    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0559    9.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8466   11.8873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0590   12.5873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2683   10.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7415    5.7095    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15  8  1  0  0  0  0
 10 16  1  0  0  0  0
  6 17  1  0  0  0  0
 16 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 16  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 26 29  1  0  0  0  0
M  END
>  <Mol_ID> (581)
918

>  <Formula> (581)
C24H29ClN2O3

>  <MolWeight> (581)
428.95166

>  <Cat> (581)
S1139

>  <Name> (581)
ADL5859 HCl

>  <Synonyms> (581)
N/A 

>  <Target> (581)
Opioid Receptor

>  <Form> (581)
Hydrochloride

>  <CAS> (581)
850173-95-4

>  <URL> (581)
http://www.selleckchem.com/products/ADL-5859.html

$$$$
Ciprofibrate.cdx
csChFnd80/03062013462D

 18 19  0  0  0  0  0  0  0  0999 V2000
    4.0082    3.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0082    1.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2207    1.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4331    1.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4331    3.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2207    4.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6413    4.0076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8496    3.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0578    4.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2660    3.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0578    5.4027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1496    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5496    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    1.2124    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.4000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.4249    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  2 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 14  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
M  END
>  <Mol_ID> (582)
920

>  <Formula> (582)
C13H14Cl2O3

>  <MolWeight> (582)
289.15446

>  <Cat> (582)
S2665

>  <Name> (582)
Ciprofibrate

>  <Synonyms> (582)
N/A

>  <Target> (582)
PPAR

>  <Form> (582)
Free Base

>  <CAS> (582)
52214-84-3

>  <URL> (582)
http://www.selleckchem.com/products/ciprofibrate.html

$$$$
PHA-665752.cdx
csChFnd80/03062013462D

 43 48  0  0  0  0  0  0  0  0999 V2000
    0.0000    8.2083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.8083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.1083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.8083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.2083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.9083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   10.3034    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.1107    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    8.9058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    8.2083    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    8.9058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    7.5107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    7.5107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    8.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    8.9058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744   10.3058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620   11.0058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496   10.3058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8059    8.4732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6288    9.6058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8059   10.7385    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0239    9.6058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2370    7.1464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6017    6.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1711    5.5773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5634    5.7237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8545    7.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6421    7.7931    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.1290    7.6605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4735    4.3691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4970    4.6869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8616    4.9769    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.0659    3.3600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9020    4.0402    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.1145    4.7402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8234    6.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4311    6.2559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7562    2.6527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8849    1.8326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.8849    0.4326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2164    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0393    1.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2164    2.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  2  0  0  0  0
 11 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 11  1  0  0  0  0
 15 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 16  1  0  0  0  0
 20 22  2  0  0  0  0
 19 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 24  1  0  0  0  0
 27 29  1  0  0  0  0
 25 30  1  0  0  0  0
 26 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 32  1  0  0  0  0
 34 38  1  6  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 39  1  0  0  0  0
M  END
>  <Mol_ID> (583)
921

>  <Formula> (583)
C32H34Cl2N4O4S

>  <MolWeight> (583)
641.60776

>  <Cat> (583)
S1070

>  <Name> (583)
PHA-665752

>  <Synonyms> (583)
N/A 

>  <Target> (583)
c-Met

>  <Form> (583)
Free Base

>  <CAS> (583)
477575-56-7

>  <URL> (583)
http://www.selleckchem.com/products/PHA-665752.html

$$$$
Geldanamycin.cdx
csChFnd80/03062013462D

 40 41  0  0  0  0  0  0  0  0999 V2000
    2.4165    4.5118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    3.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.5118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    5.2118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    5.2093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.5118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.4142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.4118    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    3.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.5118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    5.2118    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4786    2.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    3.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.5118    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4786    5.2118    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9035    2.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    3.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    4.5118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    5.2118    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.4474    2.6792    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.2703    3.8118    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.4474    4.9444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    3.8118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0289    3.8118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    6.6069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    6.6069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7011    3.5218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    1.7118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.6069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    1.0118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8785    6.2713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6655    3.8118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8785    1.3523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3630    2.6036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6655    1.3953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7582    2.6036    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    7.3045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5162    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  2  9  2  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13  5  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  2  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  2  0  0  0  0
 20 21  1  0  0  0  0
 21 16  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 20  2  0  0  0  0
  6 25  1  0  0  0  0
 25  4  1  0  0  0  0
 25 26  2  0  0  0  0
 13 27  1  1  0  0  0
 21 28  1  1  0  0  0
 16 29  1  1  0  0  0
 11 30  2  0  0  0  0
 17 31  1  6  0  0  0
 14 32  1  0  0  0  0
 24 33  1  0  0  0  0
 23 34  1  6  0  0  0
 22 35  1  1  0  0  0
 34 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 31 39  1  0  0  0  0
 35 40  1  0  0  0  0
M  END
>  <Mol_ID> (584)
923

>  <Formula> (584)
C29H40N2O9

>  <MolWeight> (584)
560.6359

>  <Cat> (584)
S2713

>  <Name> (584)
Geldanamycin

>  <Synonyms> (584)
N/A

>  <Target> (584)
HSP

>  <Form> (584)
Free Base

>  <CAS> (584)
30562-34-6

>  <URL> (584)
http://www.selleckchem.com/products/geldanamycin.html

$$$$
A769662.cdx
csChFnd80/03062013462D

 26 29  0  0  0  0  0  0  0  0999 V2000
    3.6331    3.7810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.3810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.6810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.3810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.7810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.4785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.8785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.5785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.8785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.4785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.7785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.3834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4125    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7819    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.4819    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5452    2.2528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8514    1.5035    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2840    2.8350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3472    3.8754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9778    3.5843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7783    5.2023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2109    6.5337    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0443    4.6211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6486    3.1251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
 12 13  1  0  0  0  0
  4 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 14  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 18  1  0  0  0  0
 21 23  1  0  0  0  0
 22 25  1  0  0  0  0
 20 26  2  0  0  0  0
 23 24  3  0  0  0  0
M  END
>  <Mol_ID> (585)
924

>  <Formula> (585)
C20H12N2O3S

>  <MolWeight> (585)
360.38588

>  <Cat> (585)
S2697

>  <Name> (585)
A-769662

>  <Synonyms> (585)
N/A

>  <Target> (585)
AMPK

>  <Form> (585)
Free Base

>  <CAS> (585)
844499-71-4

>  <URL> (585)
http://www.selleckchem.com/products/a-769662.html

$$$$
KX2-391.cdx
csChFnd80/03062013462D

 32 35  0  0  0  0  0  0  0  0999 V2000
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
  2 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 26  1  0  0  0  0
 14 32  2  0  0  0  0
M  END
>  <Mol_ID> (586)
926

>  <Formula> (586)
C26H29N3O3

>  <MolWeight> (586)
431.52676

>  <Cat> (586)
S2700

>  <Name> (586)
KX2-391

>  <Synonyms> (586)
N/A

>  <Target> (586)
Src

>  <Form> (586)
Free Base

>  <CAS> (586)
897016-82-9

>  <URL> (586)
http://www.selleckchem.com/products/kx2-391.html

$$$$
GSK1838705A.cdx
csChFnd80/03062013462D

 39 43  0  0  0  0  0  0  0  0999 V2000
    3.6289    8.0278    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    6.6278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    5.9278    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    6.6278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    8.0278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    8.7278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413   10.1229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413   11.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538   12.2229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538   13.6229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413   14.3229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289   13.6229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289   12.2229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207   11.5254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   12.2229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207   10.1302    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.4327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207   14.3205    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.9302    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.5302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.8302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.7302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.8302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7117    0.3608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1041    0.2145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6735    1.4935    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3852    6.1952    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2081    7.3278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3852    8.4604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.5278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.9278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0382    1.7835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4693    3.1104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9717    0.7467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3363    1.0368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7675    2.3636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2699    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  8  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 12 18  1  0  0  0  0
  2 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 20  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 24  1  0  0  0  0
  4 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31  5  1  0  0  0  0
 21 32  1  0  0  0  0
 32 33  1  0  0  0  0
 28 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
M  END
>  <Mol_ID> (587)
928

>  <Formula> (587)
C27H29FN8O3

>  <MolWeight> (587)
532.5693632

>  <Cat> (587)
S2703

>  <Name> (587)
GSK1838705A

>  <Synonyms> (587)
N/A

>  <Target> (587)
IGF-1, ALK

>  <Form> (587)
Free Base

>  <CAS> (587)
1116235-97-2

>  <URL> (587)
http://www.selleckchem.com/products/gsk1838705a.html

$$$$
YO 01027.cdx
csChFnd80/03062013462D

 34 37  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.1927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6742    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8825    3.4951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    5.5879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0907    4.1927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.2474    3.4041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5852    3.8167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0967    5.1199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3967    6.3324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0123    6.5410    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9861    5.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6874    6.0985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6011    7.8742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4967    5.1199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1967    6.3324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4967    7.5448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0967    7.5448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9359    2.0392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9622    1.0869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3000    1.4996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6115    2.8645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  3  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 17 15  1  6  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 17  1  0  0  0  0
 23 24  2  0  0  0  0
 22 25  1  0  0  0  0
 20 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 21  1  0  0  0  0
 18 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 19  1  0  0  0  0
 13 34  1  6  0  0  0
M  END
>  <Mol_ID> (588)
929

>  <Formula> (588)
C26H23F2N3O3

>  <MolWeight> (588)
463.4759264

>  <Cat> (588)
S2711

>  <Name> (588)
YO-01027 (Dibenzazepine)

>  <Synonyms> (588)
N/A

>  <Target> (588)
Gamma-secretase

>  <Form> (588)
Free Base

>  <CAS> (588)
209984-56-5

>  <URL> (588)
http://www.selleckchem.com/products/yo-01027.html

$$$$
ZM336372.cdx
csChFnd80/03062013462D

 29 31  0  0  0  0  0  0  0  0999 V2000
    2.4165    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5156    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5156    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7280    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9404    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9404    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7280    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1487    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 16 19  1  0  0  0  0
 15 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 22  1  0  0  0  0
 26 29  1  0  0  0  0
M  END
>  <Mol_ID> (589)
930

>  <Formula> (589)
C23H23N3O3

>  <MolWeight> (589)
389.44702

>  <Cat> (589)
S2720

>  <Name> (589)
ZM 336372

>  <Synonyms> (589)
N/A

>  <Target> (589)
Raf

>  <Form> (589)
Free Base

>  <CAS> (589)
208260-29-1

>  <URL> (589)
http://www.selleckchem.com/products/zm-336372.html

$$$$
GSK1070916.cdx
csChFnd80/03062013462D

 38 42  0  0  0  0  0  0  0  0999 V2000
    8.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8497    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3937    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.2166    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3937    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6117    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3117    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7117    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4117    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7117    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3117    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4093    3.8207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8093    3.8207    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.5068    5.0289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5068    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8497    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9824    5.0180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5497    6.3495    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1497    6.3495    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7171    5.0180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3698    7.4782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7573    7.3324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3903    4.5869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3499    5.5237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0184    5.0911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7273    3.7217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7677    2.7849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0992    3.2175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4004    3.2906    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3636    4.2241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0368    3.7930    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6537    5.5887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.7265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7467    2.4283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
  6 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 20  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 27  1  0  0  0  0
 30 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
 35 37  1  0  0  0  0
 35 38  1  0  0  0  0
M  END
>  <Mol_ID> (590)
931

>  <Formula> (590)
C30H33N7O

>  <MolWeight> (590)
507.62932

>  <Cat> (590)
S2740

>  <Name> (590)
GSK1070916

>  <Synonyms> (590)
N/A 

>  <Target> (590)
Aurora Kinase

>  <Form> (590)
Free Base

>  <CAS> (590)
942918-07-2

>  <URL> (590)
http://www.selleckchem.com/products/gsk1070916.html

$$$$
JTC801.cdx
csChFnd80/03062013462D

 32 34  0  0  0  0  0  0  0  0999 V2000
    0.0000    6.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.9976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.2976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    8.3903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    9.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    9.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704   10.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580   11.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455   10.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    9.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953   10.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828   11.1903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    6.9951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035   11.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7124    4.5038    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
 12 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 13  1  0  0  0  0
  4 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 16 23  1  0  0  0  0
 18 24  1  0  0  0  0
 22 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 22  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
>  <Mol_ID> (591)
932

>  <Formula> (591)
C26H26ClN3O2

>  <MolWeight> (591)
447.95654

>  <Cat> (591)
S2722

>  <Name> (591)
JTC-801

>  <Synonyms> (591)
N/A

>  <Target> (591)
Opioid Receptor

>  <Form> (591)
Hydrochloride

>  <CAS> (591)
244218-51-7

>  <URL> (591)
http://www.selleckchem.com/products/jtc-801.html

$$$$
TG101348.cdx
csChFnd80/03062013462D

 37 40  0  0  0  0  0  0  0  0999 V2000
    7.2620    7.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    7.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    8.3903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    7.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    7.6927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1501    8.2621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2133    7.2217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9133    6.0093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2827    6.3004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    5.5951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    3.4951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    3.4951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    1.3976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.3976    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.6976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9355    2.6058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3307    0.1893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
  4 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
 18 22  1  0  0  0  0
 22 23  1  0  0  0  0
 19 24  1  0  0  0  0
 23 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 23  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 30 33  2  0  0  0  0
 31 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 34 37  1  0  0  0  0
M  END
>  <Mol_ID> (592)
933

>  <Formula> (592)
C27H36N6O3S

>  <MolWeight> (592)
524.67814

>  <Cat> (592)
S2736

>  <Name> (592)
Fedratinib (SAR302503, TG101348)

>  <Synonyms> (592)
N/A

>  <Target> (592)
JAK 

>  <Form> (592)
Free Base

>  <CAS> (592)
936091-26-8

>  <URL> (592)
http://www.selleckchem.com/products/tg-101348.html

$$$$
AZ3146.cdx
csChFnd80/03062013462D

 33 37  0  0  0  0  0  0  0  0999 V2000
    6.0496    5.4247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.0247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    3.3247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.0247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    5.4247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    6.1247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    3.3272    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    4.0247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.1223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.4247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    3.3247    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    4.0247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    5.4247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    6.1247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    5.4247    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.1247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    5.4247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.0247    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    3.3247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.0247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    1.9296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    1.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6472    3.5921    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.4701    4.7247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6472    5.8574    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.0783    2.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0783    7.1842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8653    4.7247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2554    1.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0783    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4098    0.4326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4098    1.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  1  9  1  0  0  0  0
  9 10  1  0  0  0  0
  8 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15  8  1  0  0  0  0
 10 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 10  1  0  0  0  0
 18 21  1  0  0  0  0
  3 22  1  0  0  0  0
 22 23  1  0  0  0  0
 12 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 13  1  0  0  0  0
 24 27  1  0  0  0  0
 26 28  1  0  0  0  0
 25 29  2  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 27  1  0  0  0  0
M  END
>  <Mol_ID> (593)
934

>  <Formula> (593)
C24H32N6O3

>  <MolWeight> (593)
452.54928

>  <Cat> (593)
S2731

>  <Name> (593)
AZ 3146

>  <Synonyms> (593)
N/A

>  <Target> (593)
Kinesin

>  <Form> (593)
Free Base

>  <CAS> (593)
1124329-14-1

>  <URL> (593)
http://www.selleckchem.com/products/az-3146.html

$$$$
CH2132799.cdx
csChFnd80/03062013462D

 26 29  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    6.2927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3448    0.7282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7372    0.5818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3066    1.8608    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    9.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6713    2.1509    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.0236    2.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9969    0.7943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3456    3.5074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  8  1  0  0  0  0
 12 14  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 10  1  0  0  0  0
 14 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 14  1  0  0  0  0
 17 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 23 26  2  0  0  0  0
M  END
>  <Mol_ID> (594)
935

>  <Formula> (594)
C15H19N7O3S

>  <MolWeight> (594)
377.42146

>  <Cat> (594)
S2699

>  <Name> (594)
CH5132799

>  <Synonyms> (594)
N/A

>  <Target> (594)
PI3K, mTOR

>  <Form> (594)
Free Base

>  <CAS> (594)
1007207-67-1

>  <URL> (594)
http://www.selleckchem.com/products/ch5132799.html

$$$$
GDC 0980.cdx
csChFnd80/03062013462D

 35 39  0  0  0  0  0  0  0  0999 V2000
   12.0705    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0705    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2829    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.4953    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4953    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.2829    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7036    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8622    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8622    4.1976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6498    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4374    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4374    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6498    2.0976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1059    4.6302    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.2830    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1059    2.3649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6748    1.0381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6498    6.2927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8622    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8622    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6498    9.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4374    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4374    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8879    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1903    4.7058    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8903    5.9182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1903    7.1307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7903    7.1307    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0903    5.9182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7903    4.7058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0927    8.3389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6976    8.3389    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7903    9.5471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.5471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.1307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  1  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  8  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 12  1  0  0  0  0
 16 17  1  0  0  0  0
 10 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 18  1  0  0  0  0
 15 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 25  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  6  0  0  0
M  END
>  <Mol_ID> (595)
936

>  <Formula> (595)
C23H30N8O3S

>  <MolWeight> (595)
498.6011

>  <Cat> (595)
S2696

>  <Name> (595)
Apitolisib (GDC-0980, RG7422)

>  <Synonyms> (595)
N/A 

>  <Target> (595)
mTOR, PI3K

>  <Form> (595)
Free Base

>  <CAS> (595)
1032754-93-0

>  <URL> (595)
http://www.selleckchem.com/products/GDC-0980-RG7422.html

$$$$
(+,-)-Octopamine hydrochloride.cdx
csChFnd80/03062013462D

 12 11  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.6728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.2728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.5728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.2728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.6728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.3728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.3703    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0496    3.6728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    5.7655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.3703    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2017    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <Mol_ID> (596)
944

>  <Formula> (596)
C8H12ClNO2

>  <MolWeight> (596)
189.63938

>  <Cat> (596)
S3188

>  <Name> (596)
(+,-)-Octopamine HCl

>  <Synonyms> (596)
N/A 

>  <Target> (596)
Dopamine Receptor

>  <Form> (596)
HCl

>  <CAS> (596)
770-05-8

>  <URL> (596)
http://www.selleckchem.com/products/octopamine-hcl.html

$$$$
Flavopiridol hydrochloride.cdx
csChFnd80/03062013462D

 30 32  0  0  0  0  0  0  0  0999 V2000
    1.2082    8.6455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    7.2455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.5455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    7.2455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    8.6455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    9.3455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.5455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    7.2455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    8.6455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    9.3455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455   10.7406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207   10.7406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.5479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.1504    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2082    4.4504    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2082    3.0504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.3504    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.0504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.4504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    5.8479    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.1479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.9552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    6.5479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    5.1479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    4.4479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    5.1479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    6.5479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    7.2479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.4504    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.9576    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
 10 11  2  0  0  0  0
  6 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 14  1  0  0  0  0
 14 20  1  6  0  0  0
 15 21  1  1  0  0  0
 17 22  1  0  0  0  0
  8 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
 24 29  1  0  0  0  0
M  END
>  <Mol_ID> (597)
945

>  <Formula> (597)
C21H21Cl2NO5

>  <MolWeight> (597)
438.30114

>  <Cat> (597)
S2679

>  <Name> (597)
Flavopiridol (Alvocidib) HCl

>  <Synonyms> (597)
N/A

>  <Target> (597)
CDK

>  <Form> (597)
Hydrochloride

>  <CAS> (597)
131740-09-5

>  <URL> (597)
http://www.selleckchem.com/products/flavopiridol-hydrochloride.html

$$$$
PH797804.cdx
csChFnd80/03062013462D

 30 32  0  0  0  0  0  0  0  0999 V2000
    4.8951   10.8909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2951   10.8909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9951   12.1033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2951   13.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8951   13.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1951   12.1033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1976   14.5240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8951   15.7322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8024   14.5240    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1049   13.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1976    9.6826    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9927    9.6826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7976    9.6826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0976    8.4702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7976    7.2578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1976    7.2578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8976    8.4702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000   10.8909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2927    8.4702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8951    6.0496    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    6.0496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7976    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1951    2.4207    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0024    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 11  1  0  0  0  0
 13 18  1  0  0  0  0
 17 19  2  0  0  0  0
 16 20  1  0  0  0  0
 15 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
 28 29  1  0  0  0  0
 26 30  1  0  0  0  0
M  END
>  <Mol_ID> (598)
946

>  <Formula> (598)
C22H19BrF2N2O3

>  <MolWeight> (598)
477.2986664

>  <Cat> (598)
S2726

>  <Name> (598)
PH-797804

>  <Synonyms> (598)
N/A

>  <Target> (598)
p38 MAPK

>  <Form> (598)
Free Base

>  <CAS> (598)
586379-66-0

>  <URL> (598)
http://www.selleckchem.com/products/ph-797804.html

$$$$
PF299804.cdx
csChFnd80/03062013462D

 33 36  0  0  0  0  0  0  0  0999 V2000
    3.6381    2.8003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8556    3.4989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4304    3.4989    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0730    2.8003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2904    3.4989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5078    2.8003    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2904    4.9058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4309    4.9080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2231    5.6064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0051    3.5069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2138    2.7979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7255    2.0925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7228    0.6995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9313    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9271    2.7917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1369    2.1009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1387    0.6994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3484    0.0045    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5574    0.7083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5560    2.1171    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3450    2.8034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5046    0.0022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3348    4.2005    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2976    0.7021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5316    4.9158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7474    4.2185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9528    4.9322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9436    6.3304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7151    7.0106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5166    6.3012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1399    7.0387    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.1699    4.2404    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  3  8  1  0  0  0  0
  3 12  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 18  2  0  0  0  0
 17 16  2  0  0  0  0
 16 13  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
 14 23  1  0  0  0  0
 22 24  1  0  0  0  0
 13  6  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 26  1  0  0  0  0
 29 32  1  0  0  0  0
 28 33  1  0  0  0  0
M  END
>  <Mol_ID> (599)
947

>  <Formula> (599)
C24H25ClFN5O2

>  <MolWeight> (599)
469.9390032

>  <Cat> (599)
S2727

>  <Name> (599)
Dacomitinib (PF299804, PF-00299804)

>  <Synonyms> (599)
N/A

>  <Target> (599)
EGFR

>  <Form> (599)
Free Base

>  <CAS> (599)
1110813-31-4

>  <URL> (599)
http://www.selleckchem.com/products/pf299804.html

$$$$
INK 128.cdx
csChFnd80/03062013462D

 23 26  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.1963    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0963    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.7963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    2.3636    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    3.4963    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    4.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1875    1.0368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2539    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5521    0.7467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.2914    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1875    5.9558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5569    6.2468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9895    7.5783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0527    8.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6833    8.3276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2507    6.9962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2685    8.1477    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1221    9.5401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7527    9.8311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1589   10.4736    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
  6 13  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 16 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 17  1  0  0  0  0
 21 23  1  0  0  0  0
M  END
>  <Mol_ID> (600)
949

>  <Formula> (600)
C15H15N7O

>  <MolWeight> (600)
309.3259

>  <Cat> (600)
S2811

>  <Name> (600)
INK 128 (MLN0128)

>  <Synonyms> (600)
N/A 

>  <Target> (600)
mTOR 

>  <Form> (600)
Free Base

>  <CAS> (600)
1224844-38-5

>  <URL> (600)
http://www.selleckchem.com/products/ink128.html

$$$$
SCH727965.cdx
csChFnd80/03062013462D

 29 32  0  0  0  0  0  0  0  0999 V2000
    0.0000   10.7827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.3827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.6827    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    9.3827    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   10.7827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   11.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.2875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    8.6851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    7.2851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.5851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    7.2851    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    8.6851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    9.3851    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3894    6.8525    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2123    7.9851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3894    9.1177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.1900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.4899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.0899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.3899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.9899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.2899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    0.9899    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    7.2704    2.3899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8206   10.4446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1852   10.7346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2604    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 10  2  0  0  0  0
 13 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 14  2  0  0  0  0
 12 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 21  1  0  0  0  0
 18 27  1  0  0  0  0
 27 28  1  0  0  0  0
 25 29  1  0  0  0  0
M  END
>  <Mol_ID> (601)
951

>  <Formula> (601)
C21H28N6O2

>  <MolWeight> (601)
396.48602

>  <Cat> (601)
S2768

>  <Name> (601)
Dinaciclib (SCH727965)

>  <Synonyms> (601)
N/A 

>  <Target> (601)
CDK

>  <Form> (601)
Free Base

>  <CAS> (601)
779353-01-4

>  <URL> (601)
http://www.selleckchem.com/products/dinaciclib-sch727965.html

$$$$
MK-5108.cdx
csChFnd80/03062013462D

 31 34  0  0  0  0  0  0  0  0999 V2000
    8.4702    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9074    2.0923    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5380    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8380    1.1710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7748    0.1306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.8927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4744    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    6.2927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0496    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    6.9903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    4.8903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.9903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    8.3879    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.9903    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12  8  2  0  0  0  0
  6 13  1  0  0  0  0
 14 13  1  6  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 14  1  0  0  0  0
 14 20  1  1  0  0  0
 17 23  1  6  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 24  1  0  0  0  0
 25 30  1  0  0  0  0
 26 31  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
M  END
>  <Mol_ID> (602)
952

>  <Formula> (602)
C22H21ClFN3O3S

>  <MolWeight> (602)
461.9368432

>  <Cat> (602)
S2770

>  <Name> (602)
MK-5108 (VX-689)

>  <Synonyms> (602)
N/A 

>  <Target> (602)
Aurora Kinase

>  <Form> (602)
Free Base

>  <CAS> (602)
1010085-13-8

>  <URL> (602)
http://www.selleckchem.com/products/mk-5108-vx-689.html

$$$$
CP868569.cdx
csChFnd80/03062013462D

 33 38  0  0  0  0  0  0  0  0999 V2000
    0.0000    7.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.5903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    5.5927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2043    4.2004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5737    3.9093    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2737    5.1217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3369    6.1621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6431    5.4128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0757    6.7443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1390    7.7847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7696    7.4936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4404    7.0344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3739    5.9976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3739    4.5976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9739    4.5976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9739    3.1976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3739    3.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7739    4.5976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  3 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 11  1  0  0  0  0
  8 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 17  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 21  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 28  1  0  0  0  0
 28 32  1  0  0  0  0
 14 33  1  0  0  0  0
M  END
>  <Mol_ID> (603)
953

>  <Formula> (603)
C26H29N5O2

>  <MolWeight> (603)
443.54076

>  <Cat> (603)
S2730

>  <Name> (603)
Crenolanib (CP-868596)

>  <Synonyms> (603)
N/A 

>  <Target> (603)
PDGFR

>  <Form> (603)
Free Base

>  <CAS> (603)
670220-88-9

>  <URL> (603)
http://www.selleckchem.com/products/crenolanib-cp-868596.html

$$$$
PAC1.cdx
csChFnd80/03062013462D

 29 31  0  0  0  0  0  0  0  0999 V2000
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    0.0049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    0.7024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    0.0049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5282    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5282    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  1  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  1  1  0  0  0  0
  3  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  3  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 20  1  0  0  0  0
 25 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
M  END
>  <Mol_ID> (604)
957

>  <Formula> (604)
C23H28N4O2

>  <MolWeight> (604)
392.49402

>  <Cat> (604)
S2738

>  <Name> (604)
PAC-1

>  <Synonyms> (604)
Procaspase activating compound 1

>  <Target> (604)
Caspase

>  <Form> (604)
Free Base

>  <CAS> (604)
315183-21-2

>  <URL> (604)
http://www.selleckchem.com/products/pac-1.html

$$$$
Tubastatin A hydrochloride.cdx
csChFnd80/03062013462D

 26 28  0  0  0  0  0  0  0  0999 V2000
    3.6247    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    5.5903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3904    6.4132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9578    7.7447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5578    7.7447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1252    6.4132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6210    8.7851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2516    8.4940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8190    7.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7557    6.1221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7598    6.1221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6966    7.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2640    8.4940    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8946    8.7851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1975    9.5308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4157    1.0573    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  2  0  0  0  0
  5 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 12  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 16  1  0  0  0  0
 13 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 14  1  0  0  0  0
 23 25  1  0  0  0  0
M  END
>  <Mol_ID> (605)
959

>  <Formula> (605)
C20H22ClN3O2

>  <MolWeight> (605)
371.86058

>  <Cat> (605)
S2627

>  <Name> (605)
Tubastatin A hydrochloride

>  <Synonyms> (605)
N/A

>  <Target> (605)
HDAC

>  <Form> (605)
Hydrochloride

>  <CAS> (605)
1310693-92-5

>  <URL> (605)
http://www.selleckchem.com/products/tubastatin-a-hcl.html

$$$$
AG-1478.cdx
csChFnd80/03062013462D

 22 24  0  0  0  0  0  0  0  0999 V2000
    2.7951    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1951    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8951    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1951    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7951    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0951    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8951    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2951    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9951    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2951    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9927    3.6331    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3927    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0976    4.8455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6976    4.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0927    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4927    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1927    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4927    4.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0927    4.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1903    1.2124    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  3  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  6 13  1  0  0  0  0
  5 14  1  0  0  0  0
 14 15  1  0  0  0  0
 13 16  1  0  0  0  0
 12 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 12  1  0  0  0  0
 18 22  1  0  0  0  0
M  END
>  <Mol_ID> (606)
960

>  <Formula> (606)
C16H14ClN3O2

>  <MolWeight> (606)
315.75426

>  <Cat> (606)
S2728

>  <Name> (606)
AG-1478 (Tyrphostin AG-1478)

>  <Synonyms> (606)
Tyrphostin AG-1478

>  <Target> (606)
EGFR

>  <Form> (606)
Free Base

>  <CAS> (606)
153436-53-4

>  <URL> (606)
http://www.selleckchem.com/products/ag-1478-tyrphostin-ag-1478.html

$$$$
PF-04691502.cdx
csChFnd80/03062013462D

 31 34  0  0  0  0  0  0  0  0999 V2000
    1.2082    8.3879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.2879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    9.0879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.2879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    6.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    9.0879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    9.0854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    8.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    9.0854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911   10.4854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786   11.1854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662   10.4854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207   10.4830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993   11.1830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075   10.4854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.0927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0580    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.6976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2209    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
  8 12  2  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 11  1  0  0  0  0
  6 18  1  0  0  0  0
  2 19  1  0  0  0  0
 15 20  1  0  0  0  0
 20 21  1  0  0  0  0
 22  7  1  6  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 22  1  0  0  0  0
 25 28  1  1  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
>  <Mol_ID> (607)
961

>  <Formula> (607)
C22H27N5O4

>  <MolWeight> (607)
425.48088

>  <Cat> (607)
S2743

>  <Name> (607)
PF-04691502

>  <Synonyms> (607)
N/A

>  <Target> (607)
mTOR, PI3K, Akt

>  <Form> (607)
Free Base

>  <CAS> (607)
1013101-36-4 

>  <URL> (607)
http://www.selleckchem.com/products/pf-04691502.html

$$$$
Fluticasone propionate.cdx
csChFnd80/03062013462D

 36 39  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    5.5951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.5951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6019    3.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    4.8951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6019    6.0278    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.8951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    7.4278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.7951    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.7951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8248    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0019    6.0278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2143    6.7278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4268    6.0278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6350    6.7253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2143    8.1229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3894    8.1278    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.8101    8.1253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1770    7.4278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9688    8.1253    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
  5 19  1  1  0  0  0
  9 20  1  1  0  0  0
 14 21  1  1  0  0  0
 12 22  1  1  0  0  0
 17 23  1  1  0  0  0
  7 24  1  6  0  0  0
 10 25  1  6  0  0  0
 11 26  1  6  0  0  0
 16 27  1  6  0  0  0
 17 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 29 32  2  0  0  0  0
 23 33  1  0  0  0  0
 23 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
M  END
>  <Mol_ID> (608)
966

>  <Formula> (608)
C25H31F3O5S

>  <MolWeight> (608)
500.5708496

>  <Cat> (608)
S1992

>  <Name> (608)
Fluticasone propionate (Flonase, Veramyst)

>  <Synonyms> (608)
N/A 

>  <Target> (608)
Glucocorticoid Receptor

>  <Form> (608)
Free Base

>  <CAS> (608)
80474-14-2

>  <URL> (608)
http://www.selleckchem.com/products/fluticasone-propionate-Flonase-Veramyst.html

$$$$
Clobetasol propionate.cdx
csChFnd80/03062013462D

 36 39  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6019    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8143    5.3326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6372    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    6.0326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3894    6.7326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1770    6.0326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    6.7326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3894    8.1278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6372    4.2000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0268    4.6326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2392    5.3326    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.8143    6.7278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
  5 19  1  1  0  0  0
  9 20  1  1  0  0  0
 14 21  1  1  0  0  0
 12 22  1  1  0  0  0
 17 23  1  1  0  0  0
 16 24  1  1  0  0  0
 14 25  1  6  0  0  0
 17 26  1  6  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 27 30  2  0  0  0  0
 10 31  1  6  0  0  0
 11 32  1  6  0  0  0
 16 33  1  6  0  0  0
 23 34  1  0  0  0  0
 34 35  1  0  0  0  0
 23 36  2  0  0  0  0
M  END
>  <Mol_ID> (609)
991

>  <Formula> (609)
C25H32ClFO5

>  <MolWeight> (609)
466.9699832

>  <Cat> (609)
S2584

>  <Name> (609)
Clobetasol propionate

>  <Synonyms> (609)
N/A

>  <Target> (609)
Glucocorticoid Receptor

>  <Form> (609)
Free Base

>  <CAS> (609)
25122-46-7

>  <URL> (609)
http://www.selleckchem.com/products/clobetasol-propionate.html

$$$$
Lonidamine.cdx
csChFnd80/03062013462D

 21 23  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.1963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.7963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    2.3636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    3.4963    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    4.6289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1875    5.9558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5521    6.2458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1875    1.0368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5521    0.7467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2539    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4889    5.2054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8583    5.4965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2909    6.8280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3542    7.8684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9847    7.5773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0578    3.8786    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.6556    7.1180    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 11 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 11  1  0  0  0  0
 15 20  1  0  0  0  0
 17 21  1  0  0  0  0
M  END
>  <Mol_ID> (610)
992

>  <Formula> (610)
C15H10Cl2N2O2

>  <MolWeight> (610)
321.1581

>  <Cat> (610)
S2610

>  <Name> (610)
Lonidamine

>  <Synonyms> (610)
N/A

>  <Target> (610)
Others

>  <Form> (610)
Free Base

>  <CAS> (610)
50264-69-2

>  <URL> (610)
http://www.selleckchem.com/products/lonidamine.html

$$$$
Tolfenamic acid.cdx
csChFnd80/03062013462D

 18 19  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    2.8000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  1  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  1  1  0  0  0  0
  3  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  3  1  0  0  0  0
  4 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 13 17  1  0  0  0  0
 12 18  1  0  0  0  0
M  END
>  <Mol_ID> (611)
999

>  <Formula> (611)
C14H12ClNO2

>  <MolWeight> (611)
261.70358

>  <Cat> (611)
S1959

>  <Name> (611)
Tolfenamic acid

>  <Synonyms> (611)
N/A

>  <Target> (611)
COX

>  <Form> (611)
Free Base

>  <CAS> (611)
13710-19-5

>  <URL> (611)
http://www.selleckchem.com/products/tolfenamic-acid.html

$$$$
10-DAB.cdx
csChFnd80/03062013462D

 41 45  0  0  0  0  0  0  0  0999 V2000
    6.2413    9.3431    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2413    7.9431    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4538    7.2431    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6662    7.9431    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6662    9.3431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4538   10.0431    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.1538    6.0306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3662    6.7306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4538   11.4382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2413   10.7431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0138    8.3041    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2514   10.3330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8514   10.3330    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0331    7.2455    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    7.2455    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    8.6455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    9.3455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    8.6455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    7.2455    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    6.5455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.3431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3331    9.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9854    8.2831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6137   11.6853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4363   11.6650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.8455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2413    6.5431    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.5479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8079    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0204    4.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5997    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8079    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5955    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5955    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8079    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0204    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0204    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7663    4.3410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9787    5.0410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5580    5.0385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7663    2.9458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  4  1  0  0  0  0
  6  9  1  1  0  0  0
  1 10  1  1  0  0  0
  4 11  1  6  0  0  0
  1 12  1  0  0  0  0
 12 13  1  0  0  0  0
  2 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 15  1  0  0  0  0
 18 21  1  0  0  0  0
 16 22  1  0  0  0  0
 16 23  1  0  0  0  0
 17 13  1  0  0  0  0
 12 24  2  0  0  0  0
 13 25  1  1  0  0  0
 15 26  1  1  0  0  0
  2 27  1  6  0  0  0
 19 28  1  6  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 29 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 32  1  0  0  0  0
 14 30  1  6  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 38 41  2  0  0  0  0
  3 40  1  6  0  0  0
M  END
>  <Mol_ID> (612)
1002

>  <Formula> (612)
C29H36O10

>  <MolWeight> (612)
544.59014

>  <Cat> (612)
S2409

>  <Name> (612)
10-DAB (10-Deacetylbaccatin)

>  <Synonyms> (612)
N/A 

>  <Target> (612)
Others

>  <Form> (612)
Free Base

>  <CAS> (612)
32981-86-5

>  <URL> (612)
http://www.selleckchem.com/products/10-dab-10-deacetylbaccatin.html

$$$$
Cephalomannine.cdx
csChFnd80/03062013462D

 61 66  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.4931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.3931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.4931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.1931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.1906    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8413    5.4931    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0496    6.1906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    5.4931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    7.5858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    7.5858    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.0979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6578    5.4931    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    8.2833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.6785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2166    7.5858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2166   10.3761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331   10.3761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2166   11.7712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3578    4.2806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7578    4.2806    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.4578    5.4931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7578    6.7055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3578    6.7055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6602    7.9137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8578    5.4931    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.5578    6.7055    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.8578    7.9179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4578    7.9179    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.5578    4.2806    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.9578    4.2806    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.6578    5.4931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9578    6.7055    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.7602    9.1262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6554    7.9137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2554    7.9137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2578    3.0682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6578    3.0682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5554    9.1262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4578   10.3344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7602   11.5426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8529   10.3344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1578    4.2806    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.8201    6.8454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3954    2.9283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1954    2.9283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5578    1.5760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5713    0.5895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9054    1.2149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2749    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0625    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8543    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0625    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8543    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6418    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4294    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4294    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6418    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6702    6.1931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8578    4.0931    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  7 12  1  6  0  0  0
  8 13  1  6  0  0  0
 14 10  1  6  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 18 20  1  0  0  0  0
 14 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 14  1  0  0  0  0
 25 26  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 24  1  0  0  0  0
 27 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 28  1  0  0  0  0
 30 35  1  1  0  0  0
 34 36  1  1  0  0  0
 28 37  1  1  0  0  0
 31 38  1  1  0  0  0
 32 39  1  1  0  0  0
 38 39  1  0  0  0  0
 29 40  2  0  0  0  0
 35 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
 22 44  1  0  0  0  0
 27 44  1  0  0  0  0
 23 45  1  0  0  0  0
 22 46  1  1  0  0  0
 31 47  1  6  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 48 50  1  0  0  0  0
 44 51  1  6  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 52 54  2  0  0  0  0
 53 55  2  0  0  0  0
 55 56  1  0  0  0  0
 56 57  2  0  0  0  0
 57 58  1  0  0  0  0
 58 59  2  0  0  0  0
 59 53  1  0  0  0  0
 23 60  1  0  0  0  0
 27 61  1  6  0  0  0
M  END
>  <Mol_ID> (613)
1003

>  <Formula> (613)
C45H53NO14

>  <MolWeight> (613)
831.90062

>  <Cat> (613)
S2408

>  <Name> (613)
Cephalomannine

>  <Synonyms> (613)
N/A

>  <Target> (613)
Others

>  <Form> (613)
Free Base

>  <CAS> (613)
71610-00-9

>  <URL> (613)
http://www.selleckchem.com/products/cephalomannine.html

$$$$
Genipin.cdx
csChFnd80/03062013462D

 18 19  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.7927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    4.1927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    4.8927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7564    2.3601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    4.6253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1875    5.9522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5521    6.2423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.5927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.3927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.2879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  3 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
  5 16  1  1  0  0  0
  4 17  1  1  0  0  0
  6 18  1  1  0  0  0
M  END
>  <Mol_ID> (614)
1004

>  <Formula> (614)
C11H14O5

>  <MolWeight> (614)
226.22586

>  <Cat> (614)
S2412

>  <Name> (614)
Genipin

>  <Synonyms> (614)
N/A

>  <Target> (614)
Others

>  <Form> (614)
Free Base

>  <CAS> (614)
6902-77-8

>  <URL> (614)
http://www.selleckchem.com/products/genipin.html

$$$$
Geniposidic acid.cdx
csChFnd80/03062013462D

 28 30  0  0  0  0  0  0  0  0999 V2000
    4.8371    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    6.2879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    5.5879    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2620    6.2879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2620    7.6879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0496    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5935    5.8552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4164    6.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5935    8.1205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6289    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    3.4951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4165    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6289    1.3951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8413    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2082    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    9.0879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.8879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    9.7879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413   10.4854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578   10.4854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0246    4.5284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3892    4.2383    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  3 10  1  6  0  0  0
 11 10  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 11  1  0  0  0  0
 14 17  1  6  0  0  0
 16 18  1  6  0  0  0
 15 19  1  1  0  0  0
 13 20  1  1  0  0  0
  5 21  1  6  0  0  0
  4 22  1  6  0  0  0
 20 23  1  0  0  0  0
  6 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
  7 27  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
>  <Mol_ID> (615)
1006

>  <Formula> (615)
C16H22O10

>  <MolWeight> (615)
374.33988

>  <Cat> (615)
S2413

>  <Name> (615)
Geniposidic acid

>  <Synonyms> (615)
N/A

>  <Target> (615)
Immunology & Inflammation related

>  <Form> (615)
Free Base

>  <CAS> (615)
27741-01-1

>  <URL> (615)
http://www.selleckchem.com/products/geniposidic-acid.html

$$$$
Cyproterone acetate.cdx
csChFnd80/03062013462D

 32 36  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    5.5951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    3.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    6.0278    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.7951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.7951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.8951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4162    6.9826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0330    7.3546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0995    8.3914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3977    7.6447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0019    6.0278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2143    5.3278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4225    6.0253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2143    3.9326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  7 18  1  0  0  0  0
  2 19  2  0  0  0  0
  1 20  1  6  0  0  0
  6 20  1  6  0  0  0
 10 21  1  6  0  0  0
 11 22  1  6  0  0  0
  5 23  1  1  0  0  0
  9 24  1  1  0  0  0
 12 25  1  1  0  0  0
 17 26  1  1  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 17 29  1  6  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
M  END
>  <Mol_ID> (616)
1015

>  <Formula> (616)
C24H29ClO4

>  <MolWeight> (616)
416.93766

>  <Cat> (616)
S2042

>  <Name> (616)
Cyproterone acetate

>  <Synonyms> (616)
N/A

>  <Target> (616)
Androgen Receptor/P450

>  <Form> (616)
Free Base

>  <CAS> (616)
427-51-0

>  <URL> (616)
http://www.selleckchem.com/products/cyproterone-acetate.html

$$$$
Cytidine.cdx
csChFnd80/03062013462D

 17 18  0  0  0  0  0  0  0  0999 V2000
    5.3789    5.0555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3789    3.6555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5914    2.9555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8038    3.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8038    5.0555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5914    5.7555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1707    5.7531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0120    5.7531    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1707    2.9579    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8917    3.5274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9550    2.4870    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6550    1.2745    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0244    1.5656    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5675    2.6328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0875    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0612    0.6321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.9073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  2  0  0  0  0
  5  8  1  0  0  0  0
  9  2  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  9  1  0  0  0  0
 11 14  1  1  0  0  0
 12 15  1  6  0  0  0
 13 16  1  6  0  0  0
 14 17  1  0  0  0  0
M  END
>  <Mol_ID> (617)
1016

>  <Formula> (617)
C9H13N3O5

>  <MolWeight> (617)
243.21662

>  <Cat> (617)
S2053

>  <Name> (617)
Cytidine

>  <Synonyms> (617)
N/A

>  <Target> (617)
Others

>  <Form> (617)
Free Base

>  <CAS> (617)
65-46-3

>  <URL> (617)
http://www.selleckchem.com/products/cytidine.html

$$$$
Doxifluridine.cdx
csChFnd80/03062013462D

 17 18  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1203    3.6233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0571    4.6637    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3571    5.8761    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9877    5.5850    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4446    4.5179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9509    6.5186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9245    7.1506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  2  0  0  0  0
  2  8  2  0  0  0  0
  3  9  1  0  0  0  0
 10  5  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 12 15  1  1  0  0  0
 14 16  1  6  0  0  0
 13 17  1  6  0  0  0
M  END
>  <Mol_ID> (618)
1017

>  <Formula> (618)
C9H11FN2O5

>  <MolWeight> (618)
246.1924432

>  <Cat> (618)
S2045

>  <Name> (618)
Doxifluridine

>  <Synonyms> (618)
N/A

>  <Target> (618)
Phosphorylase

>  <Form> (618)
Free Base

>  <CAS> (618)
436349

>  <URL> (618)
http://www.selleckchem.com/products/doxifluridine.html

$$$$
Gimeracil.cdx
csChFnd80/03062013462D

  9  9  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7976    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  1  8  1  0  0  0  0
  4  9  2  0  0  0  0
M  END
>  <Mol_ID> (619)
1018

>  <Formula> (619)
C5H4ClNO2

>  <MolWeight> (619)
145.54376

>  <Cat> (619)
S2055

>  <Name> (619)
Gimeracil

>  <Synonyms> (619)
N/A

>  <Target> (619)
Dehydrogenase

>  <Form> (619)
Free Base

>  <CAS> (619)
103766-25-2

>  <URL> (619)
http://www.selleckchem.com/products/gimeracil.html

$$$$
ML133 HCL.cdx
csChFnd80/03062013462D

 22 23  0  0  0  0  0  0  0  0999 V2000
    0.0000    6.3456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.9432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.2456    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.9432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    4.2456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    2.8456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    2.1456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    2.8456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    4.2456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    4.9456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    2.1481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    2.8456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3931    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  4  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (620)
1021

>  <Formula> (620)
C19H20ClNO

>  <MolWeight> (620)
313.8212

>  <Cat> (620)
S2825

>  <Name> (620)
ML133 HCL

>  <Synonyms> (620)
N/A 

>  <Target> (620)
Potassium Channel

>  <Form> (620)
Hydrochloride

>  <CAS> (620)
1222781-70-5

>  <URL> (620)
http://www.selleckchem.com/products/Ml-133-hcl.html

$$$$
CP 673451.cdx
csChFnd80/03062013462D

 31 35  0  0  0  0  0  0  0  0999 V2000
    0.0000    7.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.5903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0688    6.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0440    7.7766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7056    7.3661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3918    6.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4165    5.0478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7550    5.4583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4026    7.2317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7153    8.5914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0491    9.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3618   10.3601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6956   10.7691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    5.5927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1038    3.6882    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4362    3.9479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
 11 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 14 22  1  0  0  0  0
 15 23  1  0  0  0  0
  8 22  1  0  0  0  0
 22 24  1  0  0  0  0
 24 23  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 25  1  0  0  0  0
 30 31  1  0  0  0  0
  3 27  1  0  0  0  0
M  END
>  <Mol_ID> (621)
1022

>  <Formula> (621)
C24H27N5O2

>  <MolWeight> (621)
417.50348

>  <Cat> (621)
S1536

>  <Name> (621)
CP 673451

>  <Synonyms> (621)
CP673451 

>  <Target> (621)
Others

>  <Form> (621)
Free Base

>  <CAS> (621)
343787-29-1

>  <URL> (621)
http://www.selleckchem.com/products/CP-673451.html

$$$$
Thalidomide.cdx
csChFnd80/03062013462D

 19 21  0  0  0  0  0  0  0  0999 V2000
    6.4229    1.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    2.4641    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4229    3.5967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7544    3.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9668    3.8641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1792    3.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1792    1.7641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9668    1.0641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7544    1.7641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9903    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9903    4.9282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.6765    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    3.6765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.4641    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.5000    1.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    2.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    4.8890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  1  9  1  0  0  0  0
  4  9  2  0  0  0  0
  1 10  2  0  0  0  0
  3 11  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 12 17  1  0  0  0  0
 17 18  2  0  0  0  0
 13 19  2  0  0  0  0
  2 14  1  0  0  0  0
M  END
>  <Mol_ID> (622)
1024

>  <Formula> (622)
C13H10N2O4

>  <MolWeight> (622)
258.2295

>  <Cat> (622)
S1193

>  <Name> (622)
Thalidomide

>  <Synonyms> (622)
Thalomid 

>  <Target> (622)
E3 Ligase ,TNF-alpha

>  <Form> (622)
Free Base

>  <CAS> (622)
50-35-1

>  <URL> (622)
http://www.selleckchem.com/products/Thalidomide.html

$$$$
Finasteride.cdx
csChFnd80/03062013462D

 31 34  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    3.0674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    5.3326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.7024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.2000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6328    6.2523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0330    6.6595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0995    7.6963    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3977    6.9495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7995    8.9087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4995   10.1211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5870    9.6087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1518    8.5464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.1000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.1000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
  5 19  1  1  0  0  0
  9 20  1  1  0  0  0
 12 21  1  1  0  0  0
 17 22  1  1  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
  4 29  1  6  0  0  0
 10 30  1  6  0  0  0
 11 31  1  6  0  0  0
M  END
>  <Mol_ID> (623)
1025

>  <Formula> (623)
C23H36N2O2

>  <MolWeight> (623)
372.54414

>  <Cat> (623)
S1197

>  <Name> (623)
Finasteride

>  <Synonyms> (623)
N/A 

>  <Target> (623)
5-alpha Reductase

>  <Form> (623)
Free Base

>  <CAS> (623)
98319-26-7

>  <URL> (623)
http://www.selleckchem.com/products/Finasteride.html

$$$$
Dacarbazine.cdx
csChFnd80/03062013462D

 13 13  0  0  0  0  0  0  0  0999 V2000
    0.5124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0798    1.3315    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3451    1.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6765    1.7641    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6665    0.7742    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0188    1.1365    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3811    2.4888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0087    0.1465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  3  6  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
  4  9  1  0  0  0  0
M  END
>  <Mol_ID> (624)
1027

>  <Formula> (624)
C6H10N6O

>  <MolWeight> (624)
182.1832

>  <Cat> (624)
S1221

>  <Name> (624)
Dacarbazine (DTIC-Dome)

>  <Synonyms> (624)
DTIC 

>  <Target> (624)
DNA/RNA Synthesis

>  <Form> (624)
Free Base

>  <CAS> (624)
891986

>  <URL> (624)
http://www.selleckchem.com/products/Dacarbazine.html

$$$$
Tioxolone.cdx
csChFnd80/03062013462D

 11 12  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    0.2674    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    2.5326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1826    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  1 10  1  0  0  0  0
  8 11  2  0  0  0  0
M  END
>  <Mol_ID> (625)
1033

>  <Formula> (625)
C7H4O3S

>  <MolWeight> (625)
168.16986

>  <Cat> (625)
S2603

>  <Name> (625)
Tioxolone

>  <Synonyms> (625)
N/A 

>  <Target> (625)
Carbonic Anhydrase

>  <Form> (625)
Free Base

>  <CAS> (625)
4991-65-5

>  <URL> (625)
http://www.selleckchem.com/products/tioxolone.html

$$$$
PHA.cdx
csChFnd80/03062013462D

 16 18  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9121    2.2281    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8488    3.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1488    4.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7794    4.1899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2488    3.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9488    4.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2488    5.6934    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8488    5.6934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1513    6.9016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11  7  2  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 10  1  0  0  0  0
 15 16  2  0  0  0  0
M  END
>  <Mol_ID> (626)
1035

>  <Formula> (626)
C12H11N3O

>  <MolWeight> (626)
213.23524

>  <Cat> (626)
S2742

>  <Name> (626)
PHA-767491

>  <Synonyms> (626)
N/A 

>  <Target> (626)
CDK

>  <Form> (626)
Free Base

>  <CAS> (626)
845714-00-3

>  <URL> (626)
http://www.selleckchem.com/products/pha-767491.html

$$$$
TPCA-1.cdx
csChFnd80/03062013462D

 19 20  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5712    4.1923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9406    4.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    3.2710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7038    2.2306    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.5308    5.1291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8219    6.4985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2238    4.6274    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0330    3.1246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8558    4.2573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2482    4.1109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8176    2.8320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9947    1.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6024    1.8457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2099    2.6856    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  2  6  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  9 14  2  0  0  0  0
 12 15  1  0  0  0  0
  4  9  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 16 17  1  0  0  0  0
  1 16  1  0  0  0  0
M  END
>  <Mol_ID> (627)
1040

>  <Formula> (627)
C12H10FN3O2S

>  <MolWeight> (627)
279.2901032

>  <Cat> (627)
S2824

>  <Name> (627)
TPCA-1

>  <Synonyms> (627)
N/A 

>  <Target> (627)
IKK

>  <Form> (627)
Free Base

>  <CAS> (627)
507475-17-4

>  <URL> (627)
http://www.selleckchem.com/products/tpca-1.html

$$$$
Estradiol Valerate.cdx
csChFnd80/03062013462D

 29 32  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    6.0326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8101    6.7302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0183    6.0326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8101    8.1253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2266    6.7302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4348    6.0326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6430    6.7302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  1  0  0  0  0
  9 19  1  1  0  0  0
 12 20  1  1  0  0  0
 17 21  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 10 28  1  6  0  0  0
 11 29  1  6  0  0  0
M  END
>  <Mol_ID> (628)
1043

>  <Formula> (628)
C23H32O3

>  <MolWeight> (628)
356.49838

>  <Cat> (628)
S3149

>  <Name> (628)
Estradiol valerate

>  <Synonyms> (628)
N/A 

>  <Target> (628)
Estrogen/progestogen Receptor

>  <Form> (628)
Free Base

>  <CAS> (628)
979-32-8

>  <URL> (628)
http://www.selleckchem.com/products/estradiol-valerate.html

$$$$
Flumequine.cdx
csChFnd80/03062013462D

 19 21  0  0  0  0  0  0  0  0999 V2000
    4.8487    2.8017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8487    4.2017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6363    4.9017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4238    4.2017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4238    2.8017    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2114    2.1017    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.2114    0.7005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    0.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    2.1017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0614    2.1017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0614    0.7013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8482    0.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6363    6.3017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8487    7.0017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4238    7.0017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0611    4.9017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2735    0.0015    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
  1 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  9 13  1  0  0  0  0
  1 11  2  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
  3 14  1  0  0  0  0
  2 17  2  0  0  0  0
  6 18  1  0  0  0  0
 12 19  1  0  0  0  0
M  END
>  <Mol_ID> (629)
1054

>  <Formula> (629)
C14H12FNO3

>  <MolWeight> (629)
261.2483832

>  <Cat> (629)
S3181

>  <Name> (629)
Flumequine

>  <Synonyms> (629)
N/A 

>  <Target> (629)
Topoisomerase

>  <Form> (629)
Free Base

>  <CAS> (629)
42835-25-6

>  <URL> (629)
http://www.selleckchem.com/products/flumequine.html

$$$$
AZD 6482.cdx
csChFnd80/03062013462D

 30 33  0  0  0  0  0  0  0  0999 V2000
   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   10.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  2  7  2  0  0  0  0
  1  8  2  0  0  0  0
  1  9  1  0  0  0  0
 11 12  1  6  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 13 18  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 18 22  1  0  0  0  0
 13 19  1  0  0  0  0
 17 23  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 24 29  1  0  0  0  0
 15 26  1  0  0  0  0
 21 30  1  0  0  0  0
 11 19  1  0  0  0  0
 10 11  1  0  0  0  0
  3 10  1  0  0  0  0
M  END
>  <Mol_ID> (630)
1063

>  <Formula> (630)
C22H24N4O4

>  <MolWeight> (630)
408.45036

>  <Cat> (630)
S1462

>  <Name> (630)
AZD6482

>  <Synonyms> (630)
N/A 

>  <Target> (630)
PI3K

>  <Form> (630)
Free Base

>  <CAS> (630)
1173900-33-8

>  <URL> (630)
http://www.selleckchem.com/products/azd6482.html

$$$$
Varlitinib(ARRY-334543).cdx
csChFnd80/03062013462D

 32 36  0  0  0  0  0  0  0  0999 V2000
    8.4446    7.9737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4446    6.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6570    5.8737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8694    6.5737    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8694    7.9737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6570    8.6737    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2321    8.6737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0197    7.9737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0197    6.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2321    5.8737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8115    5.8761    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6032    6.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6570    4.4785    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8652    3.7810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8652    2.3810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0777    1.6810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2901    2.3810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2901    3.7810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0777    4.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0777    0.2858    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   14.4983    1.6834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7066    2.3810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9148    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0611    0.2911    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   18.4305    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1305    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1937    2.2528    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4569    7.9660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0875    8.2571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3875    7.0447    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3243    6.0043    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.8988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  2  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
  3 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 23  2  0  0  0  0
 12 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 12  2  0  0  0  0
 30 32  1  6  0  0  0
M  END
>  <Mol_ID> (631)
1064

>  <Formula> (631)
C22H19ClN6O2S

>  <MolWeight> (631)
466.94326

>  <Cat> (631)
S2755

>  <Name> (631)
Varlitinib

>  <Synonyms> (631)
ARRY334543

>  <Target> (631)
EGFR

>  <Form> (631)
Free Base

>  <CAS> (631)
845272-21-1

>  <URL> (631)
http://www.selleckchem.com/products/arry334543.html

$$$$
Tideglusib.cdx
csChFnd80/03062013462D

 24 27  0  0  0  0  0  0  0  0999 V2000
    5.0229    0.3903    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    1.5229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0229    2.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3544    2.2229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3544    0.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5903    3.9870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4870    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4870    3.0458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7660    2.4764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8986    3.2993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1776    2.7298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3239    1.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1913    0.5146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9123    1.0840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    0.3105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    0.3105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.7353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.9478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    5.1602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    5.1602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    3.9478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.7353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  3  6  2  0  0  0  0
  5  7  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  9 14  2  0  0  0  0
  8  9  1  0  0  0  0
  4  8  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 15 24  2  0  0  0  0
 19 24  1  0  0  0  0
  2 15  1  0  0  0  0
M  END
>  <Mol_ID> (632)
1069

>  <Formula> (632)
C19H14N2O2S

>  <MolWeight> (632)
334.39166

>  <Cat> (632)
S2823

>  <Name> (632)
Tideglusib

>  <Synonyms> (632)
N/A 

>  <Target> (632)
GSK-3

>  <Form> (632)
Free Base

>  <CAS> (632)
865854-05-3 

>  <URL> (632)
http://www.selleckchem.com/products/tideglusib.html

$$$$
ARN-509.cdx
csChFnd80/03062013462D

 33 36  0  0  0  0  0  0  0  0999 V2000
    7.7715    5.1562    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.7715    3.7562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6389    2.9333    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0715    1.6018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4715    1.6018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9041    2.9333    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3120    3.3644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2310    3.3644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2714    2.4276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6029    2.8602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8940    4.2296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8536    5.1664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5221    4.7338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0210    4.7338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6895    5.1664    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6491    4.2296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9402    2.8602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2716    2.4276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3222    4.6607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9034    1.9267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2515    0.4731    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1436    6.5311    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.2208    4.6607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2576    3.7272    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5109    6.0254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5845    4.1583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2525    0.2190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6353    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8543    1.3828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.0885    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5765    2.3578    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1934    0.5620    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9134    0.9367    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  2  1  0  0  0  0
  3  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  8  1  0  0  0  0
  7 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18  7  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
  4 21  2  0  0  0  0
 12 22  1  0  0  0  0
 11 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  1  0  0  0  0
  5 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29  5  1  0  0  0  0
 19 30  3  0  0  0  0
 20 31  1  0  0  0  0
 20 32  1  0  0  0  0
 20 33  1  0  0  0  0
M  END
>  <Mol_ID> (633)
1070

>  <Formula> (633)
C21H15F4N5O2S

>  <MolWeight> (633)
477.4347128

>  <Cat> (633)
S2840

>  <Name> (633)
ARN-509

>  <Synonyms> (633)
N/A 

>  <Target> (633)
Adrenergic Receptor

>  <Form> (633)
Free Base

>  <CAS> (633)
956104-40-8

>  <URL> (633)
http://www.selleckchem.com/products/arn-509.html

$$$$
carfilzomib(PR-171).cdx
csChFnd80/03062013462D

 52 55  0  0  0  0  0  0  0  0999 V2000
    1.2124    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.2927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    6.9903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    6.2927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4660    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    6.2927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    8.3854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8825    6.9903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.0907    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2989    6.9903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0907    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5072    6.2927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.7154    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9236    6.2927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7154    8.3854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1318    6.9903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.3401    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5483    6.9903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.3401    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.9483    6.9903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.2483    8.2027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1318    8.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8825    8.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2483    5.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5072    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0907    9.0830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0907   10.4830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3401    9.0830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4907    9.0830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7024   10.4353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6924    8.7207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4971    3.9076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1348    2.5553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1247    1.5654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4770    1.9277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8394    3.2800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8494    4.2700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  1  1  0  0  0
 27 28  1  0  0  0  0
 28 25  1  0  0  0  0
 23 29  1  1  0  0  0
 15 30  1  1  0  0  0
 25 31  1  0  0  0  0
 11 32  1  6  0  0  0
 19 33  1  6  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 35  1  0  0  0  0
 30 41  1  0  0  0  0
 41 42  1  0  0  0  0
 29 43  1  0  0  0  0
 41 44  1  0  0  0  0
 43 45  1  0  0  0  0
 43 46  1  0  0  0  0
 33 47  1  0  0  0  0
 47 48  2  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 50 51  1  0  0  0  0
 51 52  2  0  0  0  0
 52 47  1  0  0  0  0
M  END
>  <Mol_ID> (634)
1073

>  <Formula> (634)
C40H57N5O7

>  <MolWeight> (634)
719.90988

>  <Cat> (634)
S2853

>  <Name> (634)
Carfilzomib (PR-171)

>  <Synonyms> (634)
N/A 

>  <Target> (634)
Proteasome

>  <Form> (634)
Free Base

>  <CAS> (634)
868540-17-4

>  <URL> (634)
http://www.selleckchem.com/products/carfilzomib-pr-171.html

$$$$
VIOXX (rofecoxib).cdx
csChFnd80/03062013462D

 22 24  0  0  0  0  0  0  0  0999 V2000
    2.4207    3.9753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.5753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.8753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.5753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    3.9753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.6753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.8778    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.1778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    3.0902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9100    0.6695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.6729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3327    4.1035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2695    5.1439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5695    6.3563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2001    6.0652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6570    4.9980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6228    2.7388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5824    1.8020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8735    0.4326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2049    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2453    0.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9543    2.3062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  2  0  0  0  0
  5 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 11  1  0  0  0  0
 13 16  2  0  0  0  0
 12 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
M  END
>  <Mol_ID> (635)
1074

>  <Formula> (635)
C17H14O4S

>  <MolWeight> (635)
314.35566

>  <Cat> (635)
S3043

>  <Name> (635)
Rofecoxib (Vioxx)

>  <Synonyms> (635)
N/A 

>  <Target> (635)
COX

>  <Form> (635)
Free Base

>  <CAS> (635)
N/A 

>  <URL> (635)
http://www.selleckchem.com/products/rofecoxib-vioxx.html

$$$$
BML-190.cdx
csChFnd80/03062013462D

 30 33  0  0  0  0  0  0  0  0999 V2000
    4.0569    2.8056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0468    3.7956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9900    4.8826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3422    4.5203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7046    3.1680    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7146    2.1780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3623    2.5404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3780    2.3719    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9857    2.2255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4162    3.5045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4566    4.4413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4566    5.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6691    6.5413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8815    5.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8815    4.4413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6691    3.7413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2857    1.0131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6691    7.9413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8815    8.6413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3148    1.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6671    1.6938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0294    3.0461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3817    3.4085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3717    2.4185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0093    1.0662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6570    0.7039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8822    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7240    2.7809    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.4180    1.4580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  3  8  1  0  0  0  0
  1  5  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
  9 17  1  0  0  0  0
 12 17  2  0  0  0  0
 10 18  1  0  0  0  0
 19 20  1  0  0  0  0
 14 19  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 22 27  2  0  0  0  0
 21 28  2  0  0  0  0
 25 29  1  0  0  0  0
  9 21  1  0  0  0  0
  2 11  1  0  0  0  0
  1 30  2  0  0  0  0
M  END
>  <Mol_ID> (636)
1077

>  <Formula> (636)
C23H23ClN2O4

>  <MolWeight> (636)
426.89272

>  <Cat> (636)
S2854

>  <Name> (636)
BML-190

>  <Synonyms> (636)
Indomethacin Morpholinylamide 

>  <Target> (636)
Cannabinoid Receptor

>  <Form> (636)
Free Base

>  <CAS> (636)
2854-32-2

>  <URL> (636)
http://www.selleckchem.com/products/bml-190.html

$$$$
Semaxanib.cdx
csChFnd80/03062013462D

 18 20  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7563    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7563    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1890    3.8641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5584    4.1552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9792    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5988    3.2184    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8112    3.9184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5201    5.2878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1278    5.4341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0902    3.3490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4278    6.6466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  8 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 11  2  0  0  0  0
 14 17  1  0  0  0  0
 16 18  1  0  0  0  0
M  END
>  <Mol_ID> (637)
1078

>  <Formula> (637)
C15H14N2O

>  <MolWeight> (637)
238.28446

>  <Cat> (637)
S2845

>  <Name> (637)
Semaxanib (SU5416)

>  <Synonyms> (637)
N/A 

>  <Target> (637)
VEGFR

>  <Form> (637)
Free Base

>  <CAS> (637)
194413-58-6

>  <URL> (637)
http://www.selleckchem.com/products/semaxanib-su5416.html

$$$$
SAR131675.cdx
csChFnd80/03062013462D

 26 27  0  0  0  0  0  0  0  0999 V2000
    7.2773    5.1210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2773    3.7161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4940    3.0137    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7106    3.7161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7106    5.1210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4940    5.8234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0607    5.8234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8440    5.1210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8440    3.7161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0607    3.0137    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4940    1.6137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2815    0.9137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4940    7.2234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9231    5.8210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9231    7.2210    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1355    5.1210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1355    7.9210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9231    3.0161    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6316    3.0161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4218    2.3186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2120    1.6210    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    2.3217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2113    0.2210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2054    0.6276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5577    0.9899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5477    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  2  2  0  0  0  0
  3 11  1  0  0  0  0
 11 12  1  0  0  0  0
  6 13  2  0  0  0  0
  5 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  1  0  0  0  0
  4 18  1  0  0  0  0
  9 19  1  0  0  0  0
 19 20  3  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  1  0  0  0
 21 24  1  6  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
>  <Mol_ID> (638)
1079

>  <Formula> (638)
C18H22N4O4

>  <MolWeight> (638)
358.39168

>  <Cat> (638)
S2842

>  <Name> (638)
SAR131675

>  <Synonyms> (638)
N/A 

>  <Target> (638)
VEGFR

>  <Form> (638)
Free Base

>  <CAS> (638)
N/A

>  <URL> (638)
http://www.selleckchem.com/products/sar131675.html

$$$$
AM251.cdx
csChFnd80/03062013462D

 30 33  0  0  0  0  0  0  0  0999 V2000
    8.4544    3.2916    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1229    2.8590    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    3.9916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1229    5.1242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4544    4.6916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    3.9916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    5.2040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.7792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    2.7792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.5667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    1.5667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    3.9916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.9916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6903    6.4557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5870    5.5145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4407    6.9068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5733    7.7297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8522    7.1603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9986    5.7680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8660    4.9451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9849    7.9832    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    9.5870    2.4687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4407    1.0764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5733    0.2535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8522    0.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9986    2.2152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8660    3.0381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9849    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.1617    0.5069    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  1  5  1  0  0  0  0
  6  7  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  9 14  1  0  0  0  0
  8  9  1  0  0  0  0
  6  8  1  0  0  0  0
  3  6  1  0  0  0  0
  4 15  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 16 21  2  0  0  0  0
 19 22  1  0  0  0  0
  5 16  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 23 28  2  0  0  0  0
 26 29  1  0  0  0  0
 24 30  1  0  0  0  0
  1 23  1  0  0  0  0
M  END
>  <Mol_ID> (639)
1082

>  <Formula> (639)
C22H21Cl2IN4O

>  <MolWeight> (639)
555.23881

>  <Cat> (639)
S2819

>  <Name> (639)
AM251

>  <Synonyms> (639)
N/A 

>  <Target> (639)
Cannabinoid Receptor

>  <Form> (639)
Free Base

>  <CAS> (639)
183232-66-8

>  <URL> (639)
http://www.selleckchem.com/products/am251.html

$$$$
StemRegenin 1.cdx
csChFnd80/03062013462D

 31 35  0  0  0  0  0  0  0  0999 V2000
    1.3523    1.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3422    2.7046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6945    2.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0569    0.9899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0669    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7146    0.3623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4092    0.6276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3991    1.6176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7685    1.3265    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9937    4.2678    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1401    5.6601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5095    5.9512    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2095    4.7388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5789    4.4477    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0115    3.1162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0747    2.0758    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7053    2.3669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2727    3.6984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0789    7.2302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2560    8.3628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4712    7.3765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6338    3.0619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4213    3.7619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3809    2.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9503    1.5462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3427    1.6925    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.4213    5.1619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6338    5.8619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8462    5.1619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8462    3.7619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  7  8  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 10 18  1  0  0  0  0
 13 18  2  0  0  0  0
  9 17  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 12 19  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 22 26  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 22 30  2  0  0  0  0
 23 27  2  0  0  0  0
 15 24  1  0  0  0  0
  8  9  1  0  0  0  0
  4  7  1  0  0  0  0
  1 31  1  0  0  0  0
M  END
>  <Mol_ID> (640)
1083

>  <Formula> (640)
C24H23N5OS

>  <MolWeight> (640)
429.53732

>  <Cat> (640)
S2858

>  <Name> (640)
StemRegenin 1

>  <Synonyms> (640)
N/A 

>  <Target> (640)
AhR

>  <Form> (640)
Free Base

>  <CAS> (640)
1227633-49-9

>  <URL> (640)
http://www.selleckchem.com/products/stemRegenin-1.html

$$$$
Cyclocytidine hydrochloride.cdx
csChFnd80/03062013462D

 17 18  0  0  0  0  0  0  0  0999 V2000
    4.8287    5.9919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8287    4.5919    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    3.8919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2535    4.5919    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2535    5.9919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    6.6919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8387    3.6020    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4743    2.3545    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8571    2.5736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4864    3.2396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4131    1.8415    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7202    1.3398    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4660    6.6919    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2431    1.0817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1092    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7759    0.7856    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  4  5  1  0  0  0  0
  6  1  2  0  0  0  0
  7  8  1  0  0  0  0
  9  3  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  8  1  0  0  0  0
  1  2  1  0  0  0  0
  3  4  2  0  0  0  0
  5  6  1  0  0  0  0
  5 13  2  0  0  0  0
  7  2  1  1  0  0  0
  8  9  1  1  0  0  0
 11 14  1  1  0  0  0
 14 15  1  0  0  0  0
 12 16  1  6  0  0  0
M  END
>  <Mol_ID> (641)
1085

>  <Formula> (641)
C9H12ClN3O4

>  <MolWeight> (641)
261.66228

>  <Cat> (641)
S1973

>  <Name> (641)
Cyclocytidine HCl

>  <Synonyms> (641)
N/A 

>  <Target> (641)
DNA/RNA Synthesis

>  <Form> (641)
Hydrochloride

>  <CAS> (641)
10212-25-6

>  <URL> (641)
http://www.selleckchem.com/products/cyclocytidine-hcl.html

$$$$
IMD0354.cdx
csChFnd80/03062013462D

 25 26  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    4.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    3.5073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    5.6073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    5.6098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2873    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5039    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5039    5.6122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2873    6.3146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    5.6122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2873    7.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4997    8.4146    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0748    8.4146    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2873    9.1146    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.7164    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9288    4.2073    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.7164    2.1073    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.7164    4.9073    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  6 10  1  0  0  0  0
  3 11  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 14 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
M  END
>  <Mol_ID> (642)
1086

>  <Formula> (642)
C15H8ClF6NO2

>  <MolWeight> (642)
383.6729392

>  <Cat> (642)
S2864

>  <Name> (642)
IMD0354

>  <Synonyms> (642)
N/A

>  <Target> (642)
IKK

>  <Form> (642)
Free Base

>  <CAS> (642)
978-62-1

>  <URL> (642)
http://www.selleckchem.com/products/imd-0354.html

$$$$
T0070907.cdx
csChFnd80/03062013462D

 19 20  0  0  0  0  0  0  0  0999 V2000
    4.9000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    4.8497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.4249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    1.2124    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    8.4000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    1.2124    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.3000    6.0622    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  2  7  2  0  0  0  0
  1  8  2  0  0  0  0
  1  9  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 10 15  1  0  0  0  0
  9 12  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
  6 16  1  0  0  0  0
  3 19  1  0  0  0  0
M  END
>  <Mol_ID> (643)
1088

>  <Formula> (643)
C12H8ClN3O3

>  <MolWeight> (643)
277.66322

>  <Cat> (643)
S2871

>  <Name> (643)
T0070907

>  <Synonyms> (643)
N/A

>  <Target> (643)
PPAR

>  <Form> (643)
Free Base

>  <CAS> (643)
313516-66-4

>  <URL> (643)
http://www.selleckchem.com/products/t0070907.html

$$$$
E7050.cdx
csChFnd80/03062013462D

 46 51  0  0  0  0  0  0  0  0999 V2000
   13.3115   10.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    9.0879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7364    9.0879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7364   10.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240   11.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240   12.5830    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.9446   11.1854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1529   10.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3611   11.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1529    9.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5693   10.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7775   11.1854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.5693    9.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0611   12.3979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6611   12.3979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9858   10.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9858    9.0879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1982    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4106    9.0879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4106   10.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1982   11.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6189    8.3903    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    8.3903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3158    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3158    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    4.1976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 10  1  0  0  0  0
 13 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
 20 23  1  0  0  0  0
  2 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 25  1  0  0  0  0
 27 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 33  1  0  0  0  0
 37 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 40  1  0  0  0  0
 43 46  1  0  0  0  0
M  END
>  <Mol_ID> (644)
1089

>  <Formula> (644)
C33H37F2N7O4

>  <MolWeight> (644)
633.6881864

>  <Cat> (644)
S2859

>  <Name> (644)
Golvatinib (E7050) 

>  <Synonyms> (644)
E7050

>  <Target> (644)
c-Met, VEGFR

>  <Form> (644)
Free Base

>  <CAS> (644)
928037-13-2

>  <URL> (644)
http://www.selleckchem.com/products/golvatinib-e7050.html

$$$$
WHI-P154.cdx
csChFnd80/03062013462D

 23 25  0  0  0  0  0  0  0  0999 V2000
    4.9000    4.8497    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    3.6373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6000    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2000    3.6373    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  1 10  2  0  0  0  0
  5 10  1  0  0  0  0
 11 12  1  0  0  0  0
  8 11  1  0  0  0  0
 13 14  1  0  0  0  0
  7 13  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 16 21  2  0  0  0  0
 19 22  1  0  0  0  0
 18 23  1  0  0  0  0
 15 16  1  0  0  0  0
  4 15  1  0  0  0  0
M  END
>  <Mol_ID> (645)
1091

>  <Formula> (645)
C16H14BrN3O3

>  <MolWeight> (645)
376.20466

>  <Cat> (645)
S2867

>  <Name> (645)
WHI-P154

>  <Synonyms> (645)
N/A

>  <Target> (645)
JAK, EGFR

>  <Form> (645)
Free Base

>  <CAS> (645)
211555-04-3

>  <URL> (645)
http://www.selleckchem.com/products/whi-p154.html

$$$$
Forskolin.cdx
csChFnd80/03062013462D

 30 32  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.5951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    6.2976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    6.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    1.4024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    1.4024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
  6 15  1  6  0  0  0
  4 16  1  6  0  0  0
 10 17  1  6  0  0  0
 14 18  2  0  0  0  0
 12 19  1  0  0  0  0
 19 20  2  0  0  0  0
  3 21  1  0  0  0  0
  3 22  1  0  0  0  0
  5 23  1  1  0  0  0
  9 24  1  1  0  0  0
  7 25  1  1  0  0  0
  8 26  1  1  0  0  0
 12 27  1  1  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
M  END
>  <Mol_ID> (646)
1095

>  <Formula> (646)
C22H34O7

>  <MolWeight> (646)
410.50116

>  <Cat> (646)
S2449

>  <Name> (646)
Forskolin

>  <Synonyms> (646)
Coleonol

>  <Target> (646)
cAMP

>  <Form> (646)
Free Base

>  <CAS> (646)
66575-29-9

>  <URL> (646)
http://www.selleckchem.com/products/forskolin.html

$$$$
Beclomethasone dipropionate.cdx
csChFnd80/03062013462D

 38 41  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6019    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0330    5.9595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0995    6.9963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3977    6.2495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7348    6.7062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8013    7.7430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2324    9.0699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4366    7.4529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0055    6.1261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8248    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2079    1.4477    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5180    5.3126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7304    6.0126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7304    7.4078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9386    5.3150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9386    3.9199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
  5 27  1  1  0  0  0
  9 28  1  1  0  0  0
 12 29  1  1  0  0  0
 16 30  1  1  0  0  0
 10 31  1  6  0  0  0
 11 32  1  6  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 17 33  1  6  0  0  0
 14 38  1  1  0  0  0
M  END
>  <Mol_ID> (647)
1101

>  <Formula> (647)
C28H37ClO7

>  <MolWeight> (647)
521.04218

>  <Cat> (647)
S3078

>  <Name> (647)
Beclomethasone dipropionate 

>  <Synonyms> (647)
Beclometasone dipropionate

>  <Target> (647)
Glucocorticoid Receptor

>  <Form> (647)
Free Base

>  <CAS> (647)
1327543

>  <URL> (647)
http://www.selleckchem.com/products/beclomethasone-dipropionate.html

$$$$
Foscarnet Sodium.cdx
csChFnd80/03062013462D

 10  6  0  0  0  0  0  0  0  0999 V2000
    1.4000    2.1000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1876    4.2000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.8000    2.1000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.4000    0.7000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2400    1.4140    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    0.8400    1.4140    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    1.5400    0.0140    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  2  0  0  0  0
M  END
>  <Mol_ID> (648)
1106

>  <Formula> (648)
CNa3O5P

>  <MolWeight> (648)
191.950771

>  <Cat> (648)
S3076

>  <Name> (648)
Foscarnet Sodium

>  <Synonyms> (648)
N/A

>  <Target> (648)
Reverse Transcriptase

>  <Form> (648)
Sodium

>  <CAS> (648)
63585-09-1
63585-09-1

>  <URL> (648)
http://www.selleckchem.com/products/foscarnet-sodium.html

$$$$
Acesulfame potassium.cdx
csChFnd80/03062013462D

 11 10  0  0  0  0  0  0  0  0999 V2000
    2.5912    2.3562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3787    3.0562    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3787    4.4562    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5912    5.1562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8036    4.4562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8036    3.0562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5912    6.5562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0160    2.3562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8999    1.7406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.2993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5183    0.0000    0.0000 K   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  4  7  2  0  0  0  0
  6  8  1  0  0  0  0
  2  9  2  0  0  0  0
  2 10  2  0  0  0  0
M  END
>  <Mol_ID> (649)
1107

>  <Formula> (649)
C4H5KNO4S

>  <MolWeight> (649)
202.2501

>  <Cat> (649)
S2884

>  <Name> (649)
Acesulfame Potassium 

>  <Synonyms> (649)
N/A

>  <Target> (649)
Others

>  <Form> (649)
Potassium Salt

>  <CAS> (649)
55589-62-3

>  <URL> (649)
http://www.selleckchem.com/products/acesulfame-potassium.html

$$$$
Apocynin (acetovanillone).cdx
csChFnd80/03062013462D

 12 12  0  0  0  0  0  0  0  0999 V2000
    4.2000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    3.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  9  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
M  END
>  <Mol_ID> (650)
1108

>  <Formula> (650)
C9H10O3

>  <MolWeight> (650)
166.1739

>  <Cat> (650)
S2425

>  <Name> (650)
Apocynin (Acetovanillone)

>  <Synonyms> (650)
N/A

>  <Target> (650)
NADPH oxidase

>  <Form> (650)
Free Base

>  <CAS> (650)
498-02-2

>  <URL> (650)
http://www.selleckchem.com/products/apocynin-acetovanillone.html

$$$$
Schisandrin B.cdx
csChFnd80/03062013462D

 29 32  0  0  0  0  0  0  0  0999 V2000
    4.6194    3.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5559    4.6647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4069    4.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6194    2.2395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9451    4.6647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8366    5.8772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1762    3.6375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4069    5.2844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4069    1.5158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6148    1.1989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6643    5.8772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9268    3.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5424    7.1033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7235    5.8772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1762    2.2259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8052    4.0584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3074    5.8185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0445    1.1989    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9585    7.1033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9268    2.2395    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8637    8.2752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0902    6.7279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8777    1.7781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.9181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6780    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6371    8.2752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1936    1.7464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5288    9.4288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9810    8.2752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  2  0  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 15  2  0  0  0  0
 10 18  1  0  0  0  0
 11 19  2  0  0  0  0
 12 20  1  0  0  0  0
 13 21  1  0  0  0  0
 13 19  1  0  0  0  0
 14 22  1  0  0  0  0
 15 23  1  0  0  0  0
 16 24  1  0  0  0  0
 18 25  1  6  0  0  0
 18 20  1  0  0  0  0
 19 26  1  0  0  0  0
 20 27  1  6  0  0  0
 21 28  1  0  0  0  0
 23 24  1  0  0  0  0
 26 29  1  0  0  0  0
M  END
>  <Mol_ID> (651)
1109

>  <Formula> (651)
C23H28O6

>  <MolWeight> (651)
400.46482

>  <Cat> (651)
S3600

>  <Name> (651)
Schisandrin B

>  <Synonyms> (651)
N/A

>  <Target> (651)
Others

>  <Form> (651)
Free Base

>  <CAS> (651)
61281-37-6

>  <URL> (651)
http://www.selleckchem.com/products/schisandrin-b.html

$$$$
Gambogic acid.cdx
csChFnd80/03062013462D

 46 51  0  0  0  0  0  0  0  0999 V2000
    4.5346    3.5731    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5362    2.1731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3612    4.2489    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7110    4.2489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5209    5.3686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7110    1.4974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3553    1.4974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1736    3.6029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9223    3.5731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1562    2.1731    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0705    6.6563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9223    2.1731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7013    0.0184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1032    4.2489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2302    7.7760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1032    1.4974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2781    3.5731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1048    5.6061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8403    7.6082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7798    9.0636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2781    2.1731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1049    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4771    4.2489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2475    6.2574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2907    6.3206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.7280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4771    1.4974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6703    3.5731    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2475    7.6146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6703    2.1731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8412    3.6942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1032    8.2844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3918    8.2661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9717    2.7631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3704    3.2696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4930    2.3064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8958    2.8397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2007    0.8560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4818    4.7139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9612    4.3029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5636    5.9388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2013    4.5865    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9636    5.9388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2013    7.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7236    5.6012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8490    4.2242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  6  1  0  0  0  0
  2  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  2  0  0  0  0
  7 10  1  0  0  0  0
  8 10  1  0  0  0  0
  9 14  1  0  0  0  0
  9 12  2  0  0  0  0
 11 15  2  0  0  0  0
 12 16  1  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  0  0  0  0
 16 21  2  0  0  0  0
 16 22  1  0  0  0  0
 17 23  1  0  0  0  0
 17 21  1  0  0  0  0
 18 24  1  0  0  0  0
 19 25  1  0  0  0  0
 19 26  2  0  0  0  0
 21 27  1  0  0  0  0
 23 28  1  0  0  0  0
 24 29  2  0  0  0  0
 27 30  2  0  0  0  0
 28 31  1  0  0  0  0
 28 30  1  0  0  0  0
 29 32  1  0  0  0  0
 29 33  1  0  0  0  0
 31 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 28 39  1  1  0  0  0
  8 40  2  0  0  0  0
  3  5  1  1  0  0  0
 41 42  1  0  0  0  0
 42  1  1  0  0  0  0
 41 43  1  0  0  0  0
 41 44  1  0  0  0  0
  3 45  1  0  0  0  0
 45 41  1  0  0  0  0
 42 46  1  6  0  0  0
 10 46  1  6  0  0  0
M  END
>  <Mol_ID> (652)
1110

>  <Formula> (652)
C38H44O8

>  <MolWeight> (652)
628.75116

>  <Cat> (652)
S2448

>  <Name> (652)
Gambogic Acid

>  <Synonyms> (652)
N/A

>  <Target> (652)
Bcl-2,Caspase

>  <Form> (652)
Free Base

>  <CAS> (652)
2752-65-0

>  <URL> (652)
http://www.selleckchem.com/products/gambogic-acid.html

$$$$
U-104.cdx
csChFnd80/03062013462D

 21 22  0  0  0  0  0  0  0  0999 V2000
    4.8497    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.8000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  2  6  2  0  0  0  0
  5  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  5  1  0  0  0  0
  3 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16  3  1  0  0  0  0
 14 17  1  0  0  0  0
  9 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 18 21  2  0  0  0  0
M  END
>  <Mol_ID> (653)
1113

>  <Formula> (653)
C13H12FN3O3S

>  <MolWeight> (653)
309.3160832

>  <Cat> (653)
S2866

>  <Name> (653)
U-104

>  <Synonyms> (653)
N/A

>  <Target> (653)
Carbonic Anhydrase

>  <Form> (653)
Free Base

>  <CAS> (653)
178606-66-1

>  <URL> (653)
http://www.selleckchem.com/products/u-104.html

$$$$
Camostat mesilate.cdx
csChFnd80/03062013462D

 34 34  0  0  0  0  0  0  0  0999 V2000
    6.0622    7.2430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.5430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.6430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.5430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.2430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.1430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.3430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.2430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.5430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.6430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.2430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.1430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.3430    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.5430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.6430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    5.1430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.3430    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.2430    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    5.1430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    6.5430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    4.4430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    7.2430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    6.5430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    7.2430    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    5.1430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    8.6430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    6.5430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3770    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.7770    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9770    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3770    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3770    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
  9 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
 16 19  2  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  2  0  0  0  0
 30 34  2  0  0  0  0
M  END
>  <Mol_ID> (654)
1115

>  <Formula> (654)
C21H26N4O8S

>  <MolWeight> (654)
494.51814

>  <Cat> (654)
S2874

>  <Name> (654)
Camostat Mesilate (FOY-305)

>  <Synonyms> (654)
N/A

>  <Target> (654)
HCV Protease

>  <Form> (654)
Mesilate

>  <CAS> (654)
59721-29-8

>  <URL> (654)
http://www.selleckchem.com/products/camostat-mesilate-foy-305.html

$$$$
GW4064.cdx
csChFnd80/03062013462D

 36 39  0  0  0  0  0  0  0  0999 V2000
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5109    4.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8179    4.4608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6990    5.5488    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.9365    6.7229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5842    6.3606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1803    3.1085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1903    2.1185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5527    0.7662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9050    0.4039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8949    1.3938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5326    2.7461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5225    3.7361    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   13.8380    2.4809    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   13.4962    7.2416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7152    8.6244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1892    6.7399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  6  1  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  2  0  0  0  0
  6 34  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 14  9  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 16  1  0  0  0  0
 13 14  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 22 18  2  0  0  0  0
 19 20  2  0  0  0  0
 19 23  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 31  1  0  0  0  0
 23 24  2  0  0  0  0
 28 23  1  0  0  0  0
 24 25  1  0  0  0  0
 24 30  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
M  END
>  <Mol_ID> (655)
1117

>  <Formula> (655)
C28H22Cl3NO4

>  <MolWeight> (655)
542.83758

>  <Cat> (655)
S2782

>  <Name> (655)
GW 4064

>  <Synonyms> (655)
N/A

>  <Target> (655)
FXR

>  <Form> (655)
Free Base

>  <CAS> (655)
278779-30-9

>  <URL> (655)
http://www.selleckchem.com/products/gw-4064.html

$$$$
VU 0364770.cdx
csChFnd80/03062013462D

 16 17  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 10 15  2  0  0  0  0
 12 16  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
>  <Mol_ID> (656)
1118

>  <Formula> (656)
C12H9ClN2O

>  <MolWeight> (656)
232.66566

>  <Cat> (656)
S2862

>  <Name> (656)
VU 0364770

>  <Synonyms> (656)
N/A

>  <Target> (656)
GluR

>  <Form> (656)
Free Base

>  <CAS> (656)
61350-00-3

>  <URL> (656)
http://www.selleckchem.com/products/vu-0364770.html

$$$$
IEM 1754 dihydrobroMide.cdx
csChFnd80/03062013462D

 20 20  0  0  0  0  0  0  0  0999 V2000
    8.8488    0.8748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0613    1.5748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6364    1.5748    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2695    0.8772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4777    1.5748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6859    0.8772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8942    1.5748    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.1024    0.8772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3106    1.5748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3106    2.9699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6106    0.3623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0106    0.3623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6629    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0152    1.5748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3629    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5231    3.6699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8754    3.3076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8231    2.4575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8395    1.8350    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    9.4395    1.8350    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 12 15  1  0  0  0  0
 14 15  1  0  0  0  0
 10 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 14  1  0  0  0  0
 16 18  1  0  0  0  0
 18 12  1  0  0  0  0
M  END
>  <Mol_ID> (657)
1120

>  <Formula> (657)
C16H32Br2N2

>  <MolWeight> (657)
412.24668

>  <Cat> (657)
S2860

>  <Name> (657)
IEM 1754 dihydrobroMide

>  <Synonyms> (657)
N/A

>  <Target> (657)
5-HT Receptor

>  <Form> (657)
DihydrobroMide

>  <CAS> (657)
162831-31-4

>  <URL> (657)
http://www.selleckchem.com/products/iem-1754-dihydrobromide.html

$$$$
IKK-16.cdx
csChFnd80/03062013462D

 35 40  0  0  0  0  0  0  0  0999 V2000
   12.9671    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2671    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8671    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1671    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8671    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2671    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7720    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0744    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6744    2.4207    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9744    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6744    4.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0744    4.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7744    3.6331    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.3331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.9331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    2.5005    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    4.7657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.2331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.9331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.3331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.0331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3622    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0598    0.0042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0598    2.4207    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.3598    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0598    4.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4598    4.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1598    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4598    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1574    6.0538    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.5880    7.3327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6284    8.2695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8408    7.5695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5497    6.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
  8 13  2  0  0  0  0
  7  8  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 17 18  2  0  0  0  0
 14 18  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 14 22  2  0  0  0  0
 15 19  2  0  0  0  0
 10 17  1  0  0  0  0
  4  7  1  0  0  0  0
 23 24  2  0  0  0  0
  1 23  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 25 30  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 31 35  1  0  0  0  0
 28 31  1  0  0  0  0
 17 16  1  0  0  0  0
 23 25  1  0  0  0  0
M  END
>  <Mol_ID> (658)
1122

>  <Formula> (658)
C28H29N5OS

>  <MolWeight> (658)
483.62776

>  <Cat> (658)
S2882

>  <Name> (658)
IKK-16

>  <Synonyms> (658)
N/A

>  <Target> (658)
IKK

>  <Form> (658)
Free Base

>  <CAS> (658)
873225-46-8

>  <URL> (658)
http://www.selleckchem.com/products/ikk-16.html

$$$$
Betulinic acid.cdx
csChFnd80/03062013462D

 37 41  0  0  0  0  0  0  0  0999 V2000
    8.5250    6.2476    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7513    5.5461    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3134    5.5461    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8194    7.6016    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7513    4.1532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7715    6.4928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1051    5.1784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3134    4.1532    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1067    6.2476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2025    7.7438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8971    8.6560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5250    3.4517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4730    3.8442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0811    6.1742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1067    3.4517    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3134    2.7504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8855    5.5461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3682    9.9657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8855    4.1532    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1166    2.0538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6739    3.4517    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9149    1.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6739    2.0538    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4622    4.1532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4622    1.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2360    3.4517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2360    2.0538    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    1.3377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5397    4.8547    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3134    6.9491    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6627    4.8621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0986    4.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6627    0.6657    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8777    2.7522    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4637    0.3635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8245    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5262    8.3971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  6  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  7  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 30  1  1  0  0  0
  4 10  1  0  0  0  0
  4 11  1  6  0  0  0
  5 12  1  0  0  0  0
  6 10  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  2  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  6  0  0  0
  8 12  1  0  0  0  0
  9 17  1  0  0  0  0
 11 18  2  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  0  0  0  0
 15 32  1  1  0  0  0
 17 19  1  0  0  0  0
 19 21  1  0  0  0  0
 19 34  1  6  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 21 31  1  1  0  0  0
 22 23  1  0  0  0  0
 23 25  1  0  0  0  0
 23 33  1  6  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 35  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  1  0  0  0
 25 36  1  0  0  0  0
 11 37  1  0  0  0  0
M  END
>  <Mol_ID> (659)
1124

>  <Formula> (659)
C30H48O3

>  <MolWeight> (659)
456.70032

>  <Cat> (659)
S3603

>  <Name> (659)
Betulinic acid

>  <Target> (659)
N/A

>  <Form> (659)
Free Base

>  <CAS> (659)
472-15-1

>  <URL> (659)
http://www.selleckchem.com/products/betulinic-acid.html

$$$$
Triptolide.cdx
csChFnd80/03062013462D

 27 33  0  0  0  0  0  0  0  0999 V2000
    6.1099    4.3264    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3399    3.6242    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1099    5.7263    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8800    3.6242    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3399    2.2287    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5697    4.3264    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6089    3.0092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3399    6.4242    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8800    2.2287    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6502    4.3264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1099    1.5265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5697    5.7263    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7560    3.6459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5872    7.1262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6502    1.5265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4203    3.6242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7777    6.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4203    2.2287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3493    0.1266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8156    5.6827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7777    7.4227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3782    1.2516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9711    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8800    1.1645    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3223    5.0263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8800    5.0193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  1  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5  7  1  1  0  0  0
  6 12  1  0  0  0  0
  6 13  1  1  0  0  0
  8 14  1  6  0  0  0
  8 12  1  0  0  0  0
  9 15  1  0  0  0  0
  9 11  1  0  0  0  0
  9 25  1  6  0  0  0
 10 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 14  1  6  0  0  0
 15 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 18  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 22 24  2  0  0  0  0
 22 23  1  0  0  0  0
  3 26  1  1  0  0  0
  1 26  1  1  0  0  0
  4 27  1  1  0  0  0
M  END
>  <Mol_ID> (660)
1125

>  <Formula> (660)
C20H24O6

>  <MolWeight> (660)
360.40096

>  <Cat> (660)
S3604

>  <Name> (660)
Triptolide

>  <Synonyms> (660)
N/A

>  <Target> (660)
NF-¦ÊB

>  <Form> (660)
Free Base

>  <CAS> (660)
38748-32-2

>  <URL> (660)
http://www.selleckchem.com/products/triptolide.html

$$$$
PF-562271.cdx
csChFnd80/03062013462D

 35 38  0  0  0  0  0  0  0  0999 V2000
    1.2124    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8807    1.6674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.7036    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8807    3.9326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1036    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
  4 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 16 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 19 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 26  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 30  1  0  0  0  0
 33 35  2  0  0  0  0
M  END
>  <Mol_ID> (661)
1126

>  <Formula> (661)
C21H20F3N7O3S

>  <MolWeight> (661)
507.4888096

>  <Cat> (661)
S2890

>  <Name> (661)
PF-562271

>  <Synonyms> (661)
N/A

>  <Form> (661)
Free Base

>  <CAS> (661)
717907-75-0

>  <URL> (661)
http://www.selleckchem.com/products/pf-562271.html

$$$$
Tempol.cdx
csChFnd80/03062013462D

 12 12  0  0  0  0  0  0  0  0999 V2000
    2.1051    1.3866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4034    2.5977    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5017    1.3866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7860    0.9143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3547    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1051    3.8088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.5977    0.0000 O   0  4  0  0  0  0  0  0  0  0  0  0
    4.2034    2.5977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5017    3.8088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3547    5.1954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7860    4.2811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6034    2.5977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8  9  1  0  0  0  0
M  RAD  1   7   2
M  END
>  <Mol_ID> (662)
1128

>  <Formula> (662)
C9H18NO2 *

>  <MolWeight> (662)
172.24472

>  <Cat> (662)
S2910

>  <Name> (662)
Tempol (4-Hydroxy-TEMPO)

>  <Synonyms> (662)
N/A

>  <Target> (662)
Immunology & Inflammation related

>  <Form> (662)
Free Base

>  <CAS> (662)
2226-96-2

>  <URL> (662)
http://www.selleckchem.com/products/tempol-4-hydroxy-tempo.html

$$$$
VU 0361737.cdx
csChFnd80/03062013462D

 18 19  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 10 15  2  0  0  0  0
 16 17  1  0  0  0  0
 12 16  1  0  0  0  0
 13 18  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
>  <Mol_ID> (663)
1129

>  <Formula> (663)
C13H11ClN2O2

>  <MolWeight> (663)
262.69164

>  <Cat> (663)
S2892

>  <Name> (663)
VU 0361737

>  <Synonyms> (663)
N/A

>  <Target> (663)
GluR

>  <Form> (663)
Free Base

>  <CAS> (663)
1161205-04-4

>  <URL> (663)
http://www.selleckchem.com/products/vu-0361737.html

$$$$
GW 441756.cdx
csChFnd80/03062013462D

 21 24  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1890    3.8641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5584    4.1552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5988    3.2184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8112    3.9184    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5201    5.2878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1278    5.4341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3430    6.4204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7736    7.6994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3813    7.8457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5584    6.7131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9792    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0902    3.3490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  4  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 11  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 15  1  0  0  0  0
  8 20  2  0  0  0  0
 13 21  1  0  0  0  0
M  END
>  <Mol_ID> (664)
1130

>  <Formula> (664)
C17H13N3O

>  <MolWeight> (664)
275.30462

>  <Cat> (664)
S2891

>  <Name> (664)
GW 441756

>  <Synonyms> (664)
N/A

>  <Target> (664)
Others

>  <Form> (664)
Free Base

>  <CAS> (664)
504433-23-2

>  <URL> (664)
http://www.selleckchem.com/products/gw-441756.html

$$$$
BI-D1870.cdx
csChFnd80/03062013462D

 28 30  0  0  0  0  0  0  0  0999 V2000
    1.2082    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.9879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    8.3854    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.1903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    6.2903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    4.1903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    4.8903    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.8993    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    6.9903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    8.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    6.9879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  6  9  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
 13 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 14  1  0  0  0  0
 20 21  1  0  0  0  0
 19 22  2  0  0  0  0
 17 23  1  0  0  0  0
 18 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
M  END
>  <Mol_ID> (665)
1131

>  <Formula> (665)
C19H23F2N5O2

>  <MolWeight> (665)
391.4150264

>  <Cat> (665)
S2843

>  <Name> (665)
BI-D1870

>  <Synonyms> (665)
N/A

>  <Target> (665)
S6 Kinase

>  <Form> (665)
Free Base

>  <CAS> (665)
501437-28-1

>  <URL> (665)
http://www.selleckchem.com/products/bi-d1870.html

$$$$
Tyrphostin AG 17.cdx
csChFnd80/03062013462D

 21 21  0  0  0  0  0  0  0  0999 V2000
    2.4249    4.2031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.7940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6304    4.8974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6219    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.0940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9017    4.2104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9062    2.7943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6219    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1142    4.9104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3200    4.2142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3200    2.8179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5357    4.9160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3200    1.4179    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7481    5.6160    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8344    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4095    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8344    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7  8  2  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  3  0  0  0  0
 13 15  3  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
M  END
>  <Mol_ID> (666)
1134

>  <Formula> (666)
C18H22N2O

>  <MolWeight> (666)
282.38008

>  <Cat> (666)
S2895

>  <Name> (666)
Tyrphostin 9 (SF 6847)

>  <Synonyms> (666)
Tyrphostin AG 17, Malonaben, NSC 242557, RG-50872

>  <Target> (666)
EGFR

>  <Form> (666)
Free Base

>  <CAS> (666)
10537-47-0

>  <URL> (666)
http://www.selleckchem.com/products/tyrphostin-9-sf-6847.html

$$$$
ZM323881 HCl.cdx
csChFnd80/03062013462D

 29 31  0  0  0  0  0  0  0  0999 V2000
   14.7000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2000    2.4249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    6.0622    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2000    4.8497    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    3.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6000    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.4000    4.8497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1319    0.7834    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
  8 17  2  0  0  0  0
 12 17  1  0  0  0  0
 18 19  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 20 25  2  0  0  0  0
 19 20  1  0  0  0  0
 15 18  1  0  0  0  0
  7 11  1  0  0  0  0
  5  7  1  0  0  0  0
  2 26  1  0  0  0  0
  4 27  1  0  0  0  0
  1 28  1  0  0  0  0
M  END
>  <Mol_ID> (667)
1135

>  <Formula> (667)
C22H19ClFN3O2

>  <MolWeight> (667)
411.8565632

>  <Cat> (667)
S2896

>  <Name> (667)
ZM 323881 HCl

>  <Synonyms> (667)
N/A

>  <Target> (667)
VEGFR

>  <Form> (667)
Hydrochloride

>  <CAS> (667)
193000-39-4

>  <URL> (667)
http://www.selleckchem.com/products/zm-323881-hcl.html

$$$$
ZM306416.cdx
csChFnd80/03062013462D

 23 25  0  0  0  0  0  0  0  0999 V2000
    4.8450    2.0978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8450    0.6978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0526    2.8088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0526    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0526    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2737    2.0978    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4252    2.0978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4252    0.6978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2737    0.6978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2737    4.8978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2130    2.8088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2130    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2737    6.2978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4859    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0143    0.6888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4859    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0616    7.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.6936    4.8978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6936    6.2978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9058    7.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 11  2  0  0  0  0
  9 13  1  0  0  0  0
  9 10  1  0  0  0  0
 10 14  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  2  0  0  0  0
 18 21  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 13 23  1  0  0  0  0
M  END
>  <Mol_ID> (668)
1136

>  <Formula> (668)
C16H13ClFN3O2

>  <MolWeight> (668)
333.7447232

>  <Cat> (668)
S2897

>  <Name> (668)
ZM 306416

>  <Synonyms> (668)
N/A

>  <Target> (668)
VEGFR

>  <Form> (668)
Free Base

>  <CAS> (668)
690206-97-4

>  <URL> (668)
http://www.selleckchem.com/products/zm-306416.html

$$$$
CCG 50014.cdx
csChFnd80/03062013462D

 22 24  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.9341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.2341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.9341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.0341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0317    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    1.2365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    1.9341    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3285    1.3647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2653    2.4051    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5653    3.6175    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.1959    3.3264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6186    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1591    4.2599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6528    2.2592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2222    0.9803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6146    0.8339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4375    1.9665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8680    3.2455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4757    3.3918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8250    1.8207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  9  1  0  0  0  0
 10 14  2  0  0  0  0
 13 15  2  0  0  0  0
 11 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
 19 22  1  0  0  0  0
M  END
>  <Mol_ID> (669)
1137

>  <Formula> (669)
C16H13FN2O2S

>  <MolWeight> (669)
316.3500232

>  <Cat> (669)
S2901

>  <Name> (669)
CCG 50014

>  <Synonyms> (669)
N/A

>  <Target> (669)
Others

>  <Form> (669)
Free Base

>  <CAS> (669)
883050-24-6

>  <URL> (669)
http://www.selleckchem.com/products/ccg-50014.html

$$$$
S-Ruxolitinib.cdx
csChFnd80/03062013462D

 23 26  0  0  0  0  0  0  0  0999 V2000
    1.2083    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0931    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2083    2.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    0.6929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7478    2.5258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5709    1.3929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7480    0.2605    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2083    4.2003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0813    5.0191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5139    6.3505    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9141    6.3505    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3465    5.0191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7371    7.4831    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1678    8.7622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1295    7.3367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8679    9.9745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9311   11.0150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6521   10.4457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7984    9.0533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9496    8.4653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7726    9.5979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  6  4  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  2  0  0  0  0
  9  5  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
 14 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 13  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  6  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 16  1  0  0  0  0
 17 22  1  0  0  0  0
 22 23  3  0  0  0  0
M  END
>  <Mol_ID> (670)
1138

>  <Formula> (670)
C17H18N6

>  <MolWeight> (670)
306.36502

>  <Cat> (670)
S2902

>  <Name> (670)
S-Ruxolitinib

>  <Synonyms> (670)
N/A

>  <Target> (670)
JAK

>  <Form> (670)
Free Base

>  <CAS> (670)
941685-37-6

>  <URL> (670)
http://www.selleckchem.com/products/s-ruxolitinib.html

$$$$
Naltrexone hydrochloride.cdx
csChFnd80/03062013462D

 26 30  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.4207    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9000    3.6331    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2000    4.8455    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8000    4.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    1.2082    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3000    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6876    0.5082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9976    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0024    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5976    4.8413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5623    6.1978    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2100    5.8355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9146    5.8355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1271    6.5355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5271    6.5355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8271    7.7479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9015    2.7269    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14  8  1  0  0  0  0
 11 15  1  6  0  0  0
  3 15  1  0  0  0  0
 12 16  2  0  0  0  0
  2 17  1  0  0  0  0
  8 18  1  1  0  0  0
  9 19  1  1  0  0  0
 19 20  1  0  0  0  0
  7 21  1  1  0  0  0
 20 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 23  1  0  0  0  0
M  END
>  <Mol_ID> (671)
1153

>  <Formula> (671)
C20H24ClNO4

>  <MolWeight> (671)
377.86186

>  <Cat> (671)
S2103

>  <Name> (671)
Naltrexone HCl

>  <Synonyms> (671)
N/A

>  <Target> (671)
Opioid Receptor

>  <Form> (671)
HCl

>  <CAS> (671)
16676-29-2

>  <URL> (671)
http://www.selleckchem.com/products/naltrexone-hcl.html

$$$$
PF477736.cdx
csChFnd80/03062013462D

 31 35  0  0  0  0  0  0  0  0999 V2000
    7.2578    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0141    1.6601    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8370    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0141    3.9253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2370    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    1.3951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.3951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.4878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0599    1.6601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3914    2.0927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.3914    3.4927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.0599    3.9253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5201    4.3128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5061    5.2361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7880    6.4379    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4007    6.6258    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3888    5.6583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0912    6.1708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  8 10  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 12 15  2  0  0  0  0
 13 16  1  6  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 14  1  0  0  0  0
 10 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 10  2  0  0  0  0
 24 26  1  0  0  0  0
  9 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30  6  1  0  0  0  0
 30 31  2  0  0  0  0
M  END
>  <Mol_ID> (672)
1154

>  <Formula> (672)
C22H25N7O2

>  <MolWeight> (672)
419.4796

>  <Cat> (672)
S2904

>  <Name> (672)
PF 477736

>  <Synonyms> (672)
PF-00477736

>  <Target> (672)
Chk

>  <Form> (672)
Free Base

>  <CAS> (672)
952021-60-2

>  <URL> (672)
http://www.selleckchem.com/products/pf-477736.html

$$$$
GW9662.cdx
csChFnd80/03062013462D

 19 20  0  0  0  0  0  0  0  0999 V2000
    4.1958    2.4066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5063    3.6162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5958    2.4066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5063    1.2308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1063    3.6162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3020    1.2098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3020    3.6162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1063    1.2308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1958    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    2.4066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    4.8301    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    7.7020    1.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0893    6.0399    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.3915    2.4066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3915    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7915    2.4066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7915    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4808    1.2308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  8 10  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  2  0  0  0  0
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 19  2  0  0  0  0
M  END
>  <Mol_ID> (673)
1155

>  <Formula> (673)
C13H9ClN2O3

>  <MolWeight> (673)
276.67516

>  <Cat> (673)
S2915

>  <Name> (673)
GW9662

>  <Synonyms> (673)
N/A

>  <Target> (673)
PPAR

>  <Form> (673)
Free Base

>  <CAS> (673)
22978-25-2

>  <URL> (673)
http://www.selleckchem.com/products/gw9662.html

$$$$
Go 6983.cdx
csChFnd80/03062013462D

 33 37  0  0  0  0  0  0  0  0999 V2000
    2.4165    7.8868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    6.4868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    5.7868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.4868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    7.8868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    8.5868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    8.5843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.8868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1728    6.0542    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9957    7.1868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1728    8.3194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6039    4.7273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6704    3.6905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1015    2.3636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1680    1.3269    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5991    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8033    1.6169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6393   11.6201    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5067   10.7972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9393    9.4657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3393    9.4657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7719   10.7972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0988   11.2283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1798   11.2283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5102    7.8139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5102    6.4139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7226    5.7139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9351    6.4139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9351    7.8139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7226    8.5139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1787    8.2465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3558    7.1139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1787    5.9812    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  5  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 18  1  0  0  0  0
 22 23  2  0  0  0  0
 19 24  2  0  0  0  0
 11 20  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 25  1  0  0  0  0
 25 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 26  1  0  0  0  0
 31 21  1  0  0  0  0
M  END
>  <Mol_ID> (674)
1156

>  <Formula> (674)
C26H26N4O3

>  <MolWeight> (674)
442.50964

>  <Cat> (674)
S2911

>  <Name> (674)
Go 6983

>  <Synonyms> (674)
N/A

>  <Target> (674)
PKC

>  <Form> (674)
Free Base

>  <CAS> (674)
133053-19-7

>  <URL> (674)
http://www.selleckchem.com/products/go-6983.html

$$$$
Dapivirine.cdx
csChFnd80/03062013462D

 25 27  0  0  0  0  0  0  0  0999 V2000
    4.9000    3.6373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    4.8497    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0000    2.4249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    4.8497    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    2.4249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  4  1  1  0  0  0  0
  9  2  1  0  0  0  0
 11  2  1  0  0  0  0
  3  5  1  0  0  0  0
  6  3  1  0  0  0  0
  7  3  2  0  0  0  0
  5  4  1  0  0  0  0
 14  4  2  0  0  0  0
 12  6  2  0  0  0  0
 24  6  1  0  0  0  0
 13  7  1  0  0  0  0
 23  7  1  0  0  0  0
  8 10  3  0  0  0  0
 18  9  2  0  0  0  0
 10 16  1  0  0  0  0
 17 11  1  0  0  0  0
 12 15  1  0  0  0  0
 15 13  2  0  0  0  0
 18 14  1  0  0  0  0
 25 15  1  0  0  0  0
 16 20  1  0  0  0  0
 19 16  2  0  0  0  0
 21 17  2  0  0  0  0
 22 17  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  2  0  0  0  0
M  END
>  <Mol_ID> (675)
1157

>  <Formula> (675)
C20H19N5

>  <MolWeight> (675)
329.39836

>  <Cat> (675)
S2914

>  <Name> (675)
Dapivirine (TMC120)

>  <Synonyms> (675)
N/A

>  <Target> (675)
Reverse Transcriptase

>  <Form> (675)
Free Base

>  <CAS> (675)
244767-67-7

>  <URL> (675)
http://www.selleckchem.com/products/dapivirine.html

$$$$
IOX2.cdx
csChFnd80/03062013462D

 26 28  0  0  0  0  0  0  0  0999 V2000
    9.6995    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
  6  7  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
  8 17  1  0  0  0  0
 12 17  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 19 24  2  0  0  0  0
 18 19  1  0  0  0  0
  8 18  1  0  0  0  0
  9 25  2  0  0  0  0
 11 26  1  0  0  0  0
  6 10  1  0  0  0  0
  2  6  1  0  0  0  0
M  END
>  <Mol_ID> (676)
1160

>  <Formula> (676)
C19H16N2O5

>  <MolWeight> (676)
352.34074

>  <Cat> (676)
S2919

>  <Name> (676)
IOX2

>  <Synonyms> (676)
N/A

>  <Target> (676)
HIF

>  <Form> (676)
Free Base

>  <CAS> (676)
931398-72-0

>  <URL> (676)
http://www.selleckchem.com/products/iox2.html

$$$$
PF 573228.cdx
csChFnd80/03062013462D

 34 37  0  0  0  0  0  0  0  0999 V2000
   15.9124    2.4249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.6124    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8124    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4124    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7124    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4124    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8124    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5124    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0124    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3124    2.4249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6124    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2124    3.6373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5124    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2124    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6124    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3124    4.8497    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5124    7.2746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    6.5746    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.8124    8.4870    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.7249    7.9746    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.1124    4.8497    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4124    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0124    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3124    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    7.2746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3124    7.2746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.6373    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.9373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.3373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  1 10  1  0  0  0  0
  5 10  2  0  0  0  0
  2 11  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 13 18  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 16 19  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 25 30  2  0  0  0  0
 31 32  2  0  0  0  0
 31 33  2  0  0  0  0
 31 34  1  0  0  0  0
 27 31  1  0  0  0  0
 24 25  1  0  0  0  0
 23 24  1  0  0  0  0
 15 23  1  0  0  0  0
 12 13  1  0  0  0  0
  7 12  1  0  0  0  0
M  END
>  <Mol_ID> (677)
1161

>  <Formula> (677)
C22H20F3N5O3S

>  <MolWeight> (677)
491.4861096

>  <Cat> (677)
S2013

>  <Name> (677)
PF 573228

>  <Synonyms> (677)
N/A

>  <Target> (677)
FAK

>  <Form> (677)
Free Base

>  <CAS> (677)
869288-64-2

>  <URL> (677)
http://www.selleckchem.com/products/pf-573228.html

$$$$
Salubrinal.cdx
csChFnd80/03062013462D

 30 32  0  0  0  0  0  0  0  0999 V2000
   14.5329    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3205    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7453    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5329    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1080    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3205    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7453    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9578    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7453    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8903    2.8030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5329    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9578    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6805    2.1046    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8903    4.2061    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.4668    2.8054    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.2550    2.1057    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4668    4.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0422    2.8059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8300    2.1060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0422    4.2061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6175    2.8061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4051    2.1061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2021    2.8007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4050    0.7021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1945    0.0032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2543    4.9061    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.6792    4.9061    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.4668    5.6061    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 11  2  0  0  0  0
  8 12  2  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  2  0  0  0  0
 26 27  1  0  0  0  0
 17 28  1  0  0  0  0
 17 29  1  0  0  0  0
 17 30  1  0  0  0  0
M  END
>  <Mol_ID> (678)
1163

>  <Formula> (678)
C21H17Cl3N4OS

>  <MolWeight> (678)
479.80988

>  <Cat> (678)
S2923

>  <Name> (678)
Salubrinal

>  <Synonyms> (678)
N/A

>  <Target> (678)
PERK

>  <Form> (678)
Free Base

>  <CAS> (678)
137975-06-5

>  <URL> (678)
http://www.selleckchem.com/products/salubrinal.html

$$$$
Ki16198.cdx
csChFnd80/03062013462D

 33 35  0  0  0  0  0  0  0  0999 V2000
    0.0000    8.4073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    7.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    8.4073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    9.1097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167   10.5097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3532   11.3355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9191   12.6716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5142   12.6716    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0801   11.3355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6847   10.9029    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    4.2000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7420   13.8043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7251   11.8397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0566   11.4070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4340   13.2091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0970   12.3438    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4285   11.9112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8059   13.7132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7206   10.5370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0567   10.1029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1007   11.0429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8086   12.4171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4725   12.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6802    9.6002    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11  7  1  0  0  0  0
  8 12  1  0  0  0  0
  3 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
  9 21  1  0  0  0  0
 12 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 26  1  0  0  0  0
 28 33  1  0  0  0  0
M  END
>  <Mol_ID> (679)
1164

>  <Formula> (679)
C24H25ClN2O5S

>  <MolWeight> (679)
488.9837

>  <Cat> (679)
S2906

>  <Name> (679)
Ki16198

>  <Synonyms> (679)
N/A 

>  <Target> (679)
LPA Receptor

>  <Form> (679)
Free Base

>  <CAS> (679)
355025-13-7

>  <URL> (679)
http://www.selleckchem.com/products/ki16198.html

$$$$
MLN0905.cdx
csChFnd80/03062013462D

 34 37  0  0  0  0  0  0  0  0999 V2000
    5.5966    3.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5966    1.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8091    1.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0215    1.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0215    3.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8091    4.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1161    1.0371    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4810    1.3486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0884    2.6100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4810    3.8714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1161    4.1829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4332    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0206    6.2354    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6557    6.5470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7034    5.5207    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2444    7.8801    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3884    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6884    2.4249    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0884    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1760    0.5124    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.3508    0.2579    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.8843    8.1906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4716    9.5284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1067    9.8399    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1545    8.8136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5671    7.4758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9320    7.1643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4206   10.5511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6182    6.4531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2580    6.7636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3091    5.7409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9489    6.0513    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.0286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5377    7.3845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  5  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 11  1  0  0  0  0
 14 16  1  0  0  0  0
  2 17  1  0  0  0  0
  8 21  2  0  0  0  0
 16 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 22  1  0  0  0  0
 23 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
M  END
>  <Mol_ID> (680)
1165

>  <Formula> (680)
C24H25F3N6S

>  <MolWeight> (680)
486.5557096

>  <Cat> (680)
S2898

>  <Name> (680)
MLN0905

>  <Synonyms> (680)
N/A

>  <Target> (680)
PLK

>  <Form> (680)
Free Base

>  <CAS> (680)
1228960-69-7

>  <URL> (680)
http://www.selleckchem.com/products/mln0905.html

$$$$
icotinib.cdx
csChFnd80/03062013462D

 29 32  0  0  0  0  0  0  0  0999 V2000
   10.6503    3.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8627    2.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0752    3.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0752    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8627    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6503    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8627    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8627    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4421    5.5878    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4421    6.9830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6545    7.6830    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6545    9.0830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4421    9.7830    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2296    9.0830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2296    7.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0172    9.7830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8048    9.0830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8048    7.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0172    6.9830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5923    9.7830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3799    9.0830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3799    7.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5923    6.9830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3899   10.0729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9900   10.0729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.0830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9900    6.6930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3899    6.6930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  3  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 15  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 22 23  1  0  0  0  0
 23 18  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 22  1  0  0  0  0
 24 21  1  0  0  0  0
M  END
>  <Mol_ID> (681)
1166

>  <Formula> (681)
C22H21N3O4

>  <MolWeight> (681)
391.41984

>  <Cat> (681)
S2922

>  <Name> (681)
Icotinib

>  <Synonyms> (681)
BPI-2009H 

>  <Target> (681)
EGFR

>  <Form> (681)
Free Base

>  <CAS> (681)
610798-31-7

>  <URL> (681)
http://www.selleckchem.com/products/icotinib.html

$$$$
TAK 715.cdx
csChFnd80/03062013462D

 29 32  0  0  0  0  0  0  0  0999 V2000
    4.2000   10.5863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000   10.5863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    9.3738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    9.3738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.5863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000   11.7987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000   11.7987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000   11.7987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    9.3738    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    8.1614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    6.9489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    5.7365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    5.7365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    6.9489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    8.1614    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2923    4.3777    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.5834    3.0083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3710    2.3083    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3306    3.2451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    4.5241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9612    2.9540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5285    1.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1591    1.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2224    2.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6550    3.7034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0244    3.9944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7265    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8624    2.4389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9504    3.3199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  2  7  2  0  0  0  0
  1  8  2  0  0  0  0
  1  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 10 15  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 16 20  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 21 26  2  0  0  0  0
 23 27  1  0  0  0  0
 19 21  1  0  0  0  0
 28 29  1  0  0  0  0
 17 28  1  0  0  0  0
 12 20  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
>  <Mol_ID> (682)
1167

>  <Formula> (682)
C24H21N3OS

>  <MolWeight> (682)
399.50804

>  <Cat> (682)
S2928

>  <Name> (682)
TAK 715

>  <Synonyms> (682)
N/A 

>  <Target> (682)
p38 MAPK

>  <Form> (682)
Free Base

>  <CAS> (682)
303162-79-0

>  <URL> (682)
http://www.selleckchem.com/products/tak-715.html

$$$$
TDZD-8.cdx
csChFnd80/03062013462D

 15 16  0  0  0  0  0  0  0  0999 V2000
    2.0923    0.6457    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3923    1.8581    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    2.8985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6081    2.3291    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4617    0.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0380    4.2680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5021    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8205    3.0291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0329    2.3291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2454    3.0291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4578    2.3291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4578    0.9291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2454    0.2291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0329    0.9291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  3  6  2  0  0  0  0
  5  7  2  0  0  0  0
  2  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 10 15  2  0  0  0  0
  4  9  1  0  0  0  0
M  END
>  <Mol_ID> (683)
1168

>  <Formula> (683)
C10H10N2O2S

>  <MolWeight> (683)
222.2636

>  <Cat> (683)
S2926

>  <Name> (683)
TDZD-8

>  <Synonyms> (683)
N/A

>  <Target> (683)
GSK-3

>  <Form> (683)
Free Base

>  <CAS> (683)
327036-89-5 

>  <URL> (683)
http://www.selleckchem.com/products/tdzd-8.html

$$$$
Felbamate.cdx
csChFnd80/03062013462D

 17 17  0  0  0  0  0  0  0  0999 V2000
    3.6331    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.9098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.3098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  8 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
M  END
>  <Mol_ID> (684)
1170

>  <Formula> (684)
C11H14N2O4

>  <MolWeight> (684)
238.23986

>  <Cat> (684)
S1330

>  <Name> (684)
Felbamate

>  <Synonyms> (684)
Felbatol

>  <Target> (684)
NMDAR

>  <Form> (684)
Free Base

>  <CAS> (684)
25451-15-4

>  <URL> (684)
http://www.selleckchem.com/products/Felbamate.html

$$$$
Oxcarbazepine.cdx
csChFnd80/03062013462D

 19 21  0  0  0  0  0  0  0  0999 V2000
    3.2370    2.4097    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6370    2.4097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5098    3.5043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1983    4.8692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9370    5.4766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6756    4.8692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3641    3.5043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6493    5.8214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3115    5.4087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0263    3.0916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1484    1.1065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5328    0.8978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4057    1.9924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8942    3.2956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2891    5.7390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6316    1.1527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4175    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2404    1.0485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  1  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  7  1  0  0  0  0
  2 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15  3  1  0  0  0  0
  4 16  2  0  0  0  0
  1 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
M  END
>  <Mol_ID> (685)
1172

>  <Formula> (685)
C15H12N2O2

>  <MolWeight> (685)
252.26798

>  <Cat> (685)
S1391

>  <Name> (685)
Oxcarbazepine

>  <Synonyms> (685)
Trileptal

>  <Target> (685)
Sodium Channel

>  <Form> (685)
Free Base

>  <CAS> (685)
28721-07-5

>  <URL> (685)
http://www.selleckchem.com/products/Oxcarbazepine.html

$$$$
Linezolid.cdx
csChFnd80/03062013462D

 35 37  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.8000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.6827    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    5.5976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3158    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    4.8976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3158    6.9903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7322    5.5951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.9404    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1487    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3569    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5651    5.5951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7322    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    7.6879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9404    7.6879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3569    3.5024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  2 11  1  0  0  0  0
  6 12  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  3  0  0  0  0
 15 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 15  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 27 32  1  6  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 30 35  2  0  0  0  0
M  END
>  <Mol_ID> (686)
1180

>  <Formula> (686)
C23H23N7O5

>  <MolWeight> (686)
477.47262

>  <Cat> (686)
S1497

>  <Name> (686)
Pralatrexate(Folotyn)

>  <Synonyms> (686)
Folotyn

>  <Target> (686)
DHFR

>  <Form> (686)
Free Base

>  <CAS> (686)
146464-95-1

>  <URL> (686)
http://www.selleckchem.com/products/Pralatrexate(Folotyn).html

$$$$
Diclazuril.cdx
csChFnd80/03062013462D

 26 28  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.0976    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8976    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.2704    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    7.6927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    6.2927    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
  2 15  1  0  0  0  0
 10 16  1  0  0  0  0
 16 17  3  0  0  0  0
 14 18  1  0  0  0  0
 12 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 19  1  0  0  0  0
 24 25  2  0  0  0  0
 22 26  2  0  0  0  0
M  END
>  <Mol_ID> (687)
1191

>  <Formula> (687)
C17H9Cl3N4O2

>  <MolWeight> (687)
407.63796

>  <Cat> (687)
S2028

>  <Name> (687)
Diclazuril

>  <Synonyms> (687)
N/A

>  <Target> (687)
Antifection

>  <Form> (687)
Free Base

>  <CAS> (687)
101831-37-2

>  <URL> (687)
http://www.selleckchem.com/products/diclazuril.html

$$$$
Rebamipide.cdx
csChFnd80/03062013462D

 26 28  0  0  0  0  0  0  0  0999 V2000
    3.6331    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.8976    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4702    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    6.9903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    6.9903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  2  6  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 15  1  0  0  0  0
 12 20  2  0  0  0  0
  1 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25  1  1  0  0  0  0
 23 26  1  0  0  0  0
M  END
>  <Mol_ID> (688)
1194

>  <Formula> (688)
C19H15ClN2O4

>  <MolWeight> (688)
370.7864

>  <Cat> (688)
S2032

>  <Name> (688)
Rebamipide

>  <Synonyms> (688)
N/A

>  <Target> (688)
Others

>  <Form> (688)
Free Base

>  <CAS> (688)
90098-04-7

>  <URL> (688)
http://www.selleckchem.com/products/rebamipide.html

$$$$
ADENOSINE (adenosine).cdx
csChFnd80/03062013462D

 30 32  0  0  0  0  0  0  0  0999 V2000
    3.6205    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6205    0.7000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8329    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8329    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2578    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2578    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4122    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8329    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    6.2903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6247    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    6.2879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2082    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    6.9903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    9.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    8.3903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2578    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    9.0879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    9.0879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  2 11  1  6  0  0  0
  6 12  1  6  0  0  0
  5 13  1  1  0  0  0
 10 14  1  1  0  0  0
  9 15  1  1  0  0  0
 14 16  1  0  0  0  0
 12 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 17 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 17  1  0  0  0  0
 24 28  2  0  0  0  0
 26 29  1  1  0  0  0
 20 30  1  1  0  0  0
 17 16  1  6  0  0  0
M  END
>  <Mol_ID> (689)
1196

>  <Formula> (689)
C24H36O5

>  <MolWeight> (689)
404.53964

>  <Cat> (689)
S2061

>  <Name> (689)
Lovastatin (Mevacor)

>  <Synonyms> (689)
N/A

>  <Target> (689)
HMG-CoA Reductase

>  <Form> (689)
Free Base

>  <CAS> (689)
75330-75-5

>  <URL> (689)
http://www.selleckchem.com/products/lovastatin-mevacor.html

$$$$
Lafutidine.cdx
csChFnd80/03062013462D

 30 32  0  0  0  0  0  0  0  0999 V2000
   13.0940    3.7785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0940    2.3785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3064    1.6785    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5189    2.3785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5189    3.7785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3064    4.4785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3064    5.8737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0940    6.5737    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0940    7.9737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8816    8.6737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6691    7.9737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6691    6.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8816    5.8737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8858    1.6810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6775    2.3785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6775    3.7785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4693    4.4761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2611    3.7785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0529    4.4761    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8404    3.7761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6322    4.4737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8404    2.3810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    3.7761    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
    2.2157    4.4737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    2.3810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    2.2528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    0.2911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  8  1  0  0  0  0
  2 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 26  1  0  0  0  0
M  END
>  <Mol_ID> (690)
1199

>  <Formula> (690)
C22H29N3O4S

>  <MolWeight> (690)
431.54836

>  <Cat> (690)
S2065

>  <Name> (690)
Lafutidine

>  <Synonyms> (690)
N/A

>  <Target> (690)
Histamine Receptor

>  <Form> (690)
Free Base

>  <CAS> (690)
118288-08-7

>  <URL> (690)
http://www.selleckchem.com/products/lafutidine.html

$$$$
Famotidine.cdx
csChFnd80/03062013462D

 20 20  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.7354    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    3.4379    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    2.7379    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    3.4379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    2.7379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    3.4379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    2.7379    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.4913    3.4379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7037    2.7379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    4.8379    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5142    4.6545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9191    4.6545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8506    1.3407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2247    1.0486    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.9272    2.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9871    3.3093    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3195    2.4116    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.1424    1.2790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5347    1.4253    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.5730    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  4 10  2  0  0  0  0
  2 11  2  0  0  0  0
  2 12  2  0  0  0  0
  9 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16  9  1  0  0  0  0
 15 17  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 17 18  1  0  0  0  0
M  END
>  <Mol_ID> (691)
1205

>  <Formula> (691)
C8H15N7O2S3

>  <MolWeight> (691)
337.4454

>  <Cat> (691)
S2078

>  <Name> (691)
Famotidine (Pepcid)

>  <Synonyms> (691)
N/A

>  <Target> (691)
Histamine Receptor

>  <Form> (691)
Free Base

>  <CAS> (691)
76824-35-6

>  <URL> (691)
http://www.selleckchem.com/products/famotidine-pepcid.html

$$$$
Bexarotene.cdx
csChFnd80/03062013462D

 26 28  0  0  0  0  0  0  0  0999 V2000
    2.4249    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124   10.3051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124   10.3051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    5.0803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    5.0803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    9.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  2  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13  4  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
  5 22  1  0  0  0  0
 13 23  2  0  0  0  0
 15 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
M  END
>  <Mol_ID> (692)
1212

>  <Formula> (692)
C24H28O2

>  <MolWeight> (692)
348.47792

>  <Cat> (692)
S2098

>  <Name> (692)
Bexarotene

>  <Synonyms> (692)
N/A

>  <Target> (692)
Retinoid Receptor

>  <Form> (692)
Free Base

>  <CAS> (692)
153559-49-0

>  <URL> (692)
http://www.selleckchem.com/products/bexarotene.html

$$$$

csChFnd80/03062013462D

 60 59  0  0  0  0  0  0  0  0999 V2000
    0.0000    7.4979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.7979    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    8.0103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    5.5854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.0979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.7979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.0979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.7979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.1979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.8979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.1979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.8979    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4870    8.1979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    8.8979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    8.1979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   10.2979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    8.8979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    8.1979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    8.8979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492   10.2979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617   10.9979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617   12.3979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741   13.0979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741   14.4979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244   10.2979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368   10.9979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9597    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7473    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5348    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3224    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9597    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1722    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3224    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1100    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9688    8.4458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1812    7.7458    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   17.8812    8.9582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4812    6.5334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3936    7.0458    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.6061    7.7458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8185    7.0458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0309    7.7458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0309    9.1458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8185    9.8458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6061    9.1458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2434    9.8458    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   24.4558    9.1458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6682    9.8458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8807    9.1458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2434   11.2458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.0931    9.8458    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.3055    9.1458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.5180    9.8458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.5180   11.2458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.7304   11.9458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.7304   13.3458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.9428   14.0458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.9428   15.4458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0931   11.2458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3055   11.9458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  1  2  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  6 11  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 12 16  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 17 18  1  0  0  0  0
 25 26  1  0  0  0  0
 17 25  1  0  0  0  0
 15 17  1  0  0  0  0
  9 12  1  0  0  0  0
  5  6  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 27 31  2  0  0  0  0
 27 32  1  0  0  0  0
 30 33  2  0  0  0  0
 30 34  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  2  0  0  0  0
 36 39  1  0  0  0  0
 35 36  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 40 45  2  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 46 50  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 51 52  1  0  0  0  0
 59 60  1  0  0  0  0
 51 59  1  0  0  0  0
 49 51  1  0  0  0  0
 43 46  1  0  0  0  0
 39 40  1  0  0  0  0
M  END
>  <Mol_ID> (693)
1219

>  <Formula> (693)
C44H76N4O10S2

>  <MolWeight> (693)
885.22504

>  <Cat> (693)
S2118

>  <Name> (693)
Ibutilide fumarate

>  <Synonyms> (693)
N/A

>  <Target> (693)
Sodium Channel

>  <Form> (693)
Fumarate

>  <CAS> (693)
122647-32-9

>  <URL> (693)
http://www.selleckchem.com/products/ibutilide-fumarate.html

$$$$
CAPEX (fluocinolone acetonide).cdx
csChFnd80/03062013462D

 36 40  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.3124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.2124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0580    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.3124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    4.0124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    4.0124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    5.4124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.4124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6019    3.5798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    4.7124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6019    5.8451    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    1.2149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7563    5.1451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7563    6.5451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    6.9777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.1100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.7124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1455    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    6.8124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2395    7.1974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2448    3.5837    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.6124    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.6124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4563    7.7575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1563    6.5451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9395    8.4098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2395    9.6222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0271    7.8974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8355    0.2225    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 17  1  0  0  0  0
  5 22  1  1  0  0  0
 14 23  1  1  0  0  0
  9 24  1  1  0  0  0
  7 25  1  1  0  0  0
 12 26  1  1  0  0  0
 17 27  1  1  0  0  0
 16 28  1  1  0  0  0
 10 29  1  6  0  0  0
 11 30  1  6  0  0  0
 20 31  1  0  0  0  0
 20 32  1  0  0  0  0
 27 33  1  0  0  0  0
 33 34  1  0  0  0  0
 27 35  2  0  0  0  0
  7 36  1  0  0  0  0
M  END
>  <Mol_ID> (694)
1223

>  <Formula> (694)
C24H30F2O6

>  <MolWeight> (694)
452.4882064

>  <Cat> (694)
S2470

>  <Name> (694)
Fluocinolone acetonide (Flucort-N)

>  <Synonyms> (694)
Flucort-N

>  <Target> (694)
Glucocorticoid Receptor

>  <Form> (694)
Free Base

>  <CAS> (694)
67-73-2

>  <URL> (694)
http://www.selleckchem.com/products/Fluocinolone-acetonide(Flucort-N).html

$$$$
Pazopanib.cdx
csChFnd80/03062013462D

 31 34  0  0  0  0  0  0  0  0999 V2000
   14.4663    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6787    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6787    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4663    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2539    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2539    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4663    5.6000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.0663    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8663    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4663    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.8912    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0414    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8290    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6166    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4041    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4041    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6166    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8290    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1917    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1917    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2229    1.6674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2229    3.9326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5544    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7668    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9792    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9792    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7668    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5544    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7903    5.2641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  7  8  2  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  1  7  1  0  0  0  0
  2 11  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 13 18  2  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 21 29  2  0  0  0  0
 24 29  1  0  0  0  0
 23 30  1  0  0  0  0
 22 31  1  0  0  0  0
 19 27  1  0  0  0  0
 15 19  1  0  0  0  0
 12 13  1  0  0  0  0
  5 12  1  0  0  0  0
M  END
>  <Mol_ID> (695)
1234

>  <Formula> (695)
C21H23N7O2S

>  <MolWeight> (695)
437.51802

>  <Cat> (695)
S3012

>  <Name> (695)
Pazopanib

>  <Synonyms> (695)
N/A

>  <Target> (695)
VEGFR

>  <Form> (695)
Free Base

>  <CAS> (695)
444731-52-6

>  <URL> (695)
http://www.selleckchem.com/products/pazopanib.html

$$$$
aspirin.cdx
csChFnd80/03062013462D

 13 13  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    4.2097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    4.9097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    4.9097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    2.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    0.7073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
M  END
>  <Mol_ID> (696)
1236

>  <Formula> (696)
C9H8O4

>  <MolWeight> (696)
180.15742

>  <Cat> (696)
S3017

>  <Name> (696)
Aspirin (Acetylsalicylic acid)

>  <Synonyms> (696)
N/A

>  <Target> (696)
COX

>  <Form> (696)
Free Base

>  <CAS> (696)
50-78-2

>  <URL> (696)
http://www.selleckchem.com/products/aspirin-acetylsalicylic-acid.html

$$$$
Proparacaine hydrochloride.cdx
csChFnd80/03062013462D

 22 21  0  0  0  0  0  0  0  0999 V2000
    4.8497    3.6146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    1.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    3.6146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    4.3171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.3146    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.5098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.5098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    4.3146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    3.6146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    4.3146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    3.6146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    5.7146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3452    4.3146    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5577    3.6146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7701    4.3146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3452    5.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    6.4146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2707    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  5 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 12 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (697)
1240

>  <Formula> (697)
C16H27ClN2O3

>  <MolWeight> (697)
330.85018

>  <Cat> (697)
S1828

>  <Name> (697)
Proparacaine HCl

>  <Synonyms> (697)
N/A

>  <Target> (697)
Sodium Channel

>  <Form> (697)
Hydrochloride

>  <CAS> (697)
1452000

>  <URL> (697)
http://www.selleckchem.com/products/proparacaine-hcl.html

$$$$
S.A.S.-500 (sulfasalazine).cdx
csChFnd80/03062013462D

 28 30  0  0  0  0  0  0  0  0999 V2000
    2.4249    6.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.2903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.9879    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1413    8.2003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5413    8.2003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    4.1927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    4.8903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7322    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5198    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.0878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.2879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  2  0  0  0  0
  4  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  4  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 17 20  1  0  0  0  0
 16 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
  1 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28  1  1  0  0  0  0
M  END
>  <Mol_ID> (698)
1241

>  <Formula> (698)
C18H14N4O5S

>  <MolWeight> (698)
398.39256

>  <Cat> (698)
S1576

>  <Name> (698)
Sulfasalazine (Azulfidine)

>  <Synonyms> (698)
Azulfidine, Salazopyrin, Sulphasalazine

>  <Target> (698)
COX,NF-¦ÊB

>  <Form> (698)
Free Base

>  <CAS> (698)
599-79-1

>  <URL> (698)
http://www.selleckchem.com/products/Sulfasalazine(Azulfidine).html

$$$$
LY 2484595.cdx
csChFnd80/03062013462D

 48 52  0  0  0  0  0  0  0  0999 V2000
    2.4207    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.8951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    6.8051    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    4.3803    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2927    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0331    1.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.2331    1.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    5.5927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2620    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1294    2.6771    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5620    1.3456    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9620    1.3456    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3946    2.6771    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7820    0.2169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6348    4.8157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9684    5.2418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4668    6.5501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7546    7.7554    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3682    7.9502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3516    6.9877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0430    9.3119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7011    9.7111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6845    8.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0097    7.3869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3473    9.1464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0561   10.2710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    6.2927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9671    8.4554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1795    7.7554    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.1795    6.3554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3919    5.6554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6044    6.3554    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.6044    7.7554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3919    8.4554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8272    7.3931    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.8126    5.6579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8168    7.0554    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.0208    6.3554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8126    4.2627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  1  9  1  0  0  0  0
  3 13  1  0  0  0  0
 17  8  1  6  0  0  0
  8 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 18  2  0  0  0  0
 21 23  1  0  0  0  0
 17 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 17  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 29  1  0  0  0  0
 32 34  1  0  0  0  0
 30 35  1  0  0  0  0
 17 36  1  1  0  0  0
 27 37  1  0  0  0  0
 38 37  1  6  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 38  1  0  0  0  0
 38 44  1  1  0  0  0
 41 45  1  1  0  0  0
 41 46  1  6  0  0  0
 45 47  1  0  0  0  0
 45 48  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
M  END
>  <Mol_ID> (699)
1242

>  <Formula> (699)
C31H36F6N6O2

>  <MolWeight> (699)
638.6469592

>  <Cat> (699)
S2925

>  <Name> (699)
Evacetrapib (LY2484595)

>  <Synonyms> (699)
N/A

>  <Target> (699)
CETP

>  <Form> (699)
Free Base

>  <CAS> (699)
1186486-62-3

>  <URL> (699)
http://www.selleckchem.com/products/evacetrapib-ly2484595.html

$$$$
BAY 11-7082.cdx
csChFnd80/03062013462D

 14 14  0  0  0  0  0  0  0  0999 V2000
    4.1952    1.4193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6187    1.4193    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4958    0.2064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4958    2.6366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0171    1.4193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6187    2.8219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6187    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0976    0.2064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0976    2.6366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7163    2.6155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3984    1.4193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1145    2.6155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5131    2.6155    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  2  7  2  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  3  0  0  0  0
M  END
>  <Mol_ID> (700)
1243

>  <Formula> (700)
C10H9NO2S

>  <MolWeight> (700)
207.24896

>  <Cat> (700)
S2913

>  <Name> (700)
BAY 11-7082 (BAY 11-7821)

>  <Synonyms> (700)
N/A

>  <Target> (700)
I¦ÊB/IKK

>  <Form> (700)
Free Base

>  <CAS> (700)
19542-67-7

>  <URL> (700)
http://www.selleckchem.com/products/bay-11-7082-bay-11-7821.html

$$$$
Apoptosis Activator II.cdx
csChFnd80/03062013462D

 20 22  0  0  0  0  0  0  0  0999 V2000
    1.7641    3.5544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1641    3.5544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8641    4.7668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1641    5.9792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7641    5.9792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0641    4.7668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3315    2.2229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4641    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5967    2.2229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4641    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9282    1.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9182    2.7802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2705    2.4179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2604    3.4078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8981    4.7601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5458    5.1225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5558    4.1325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8880    5.7501    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.6127    3.0455    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  2  1  0  0  0  0
  7 10  2  0  0  0  0
  8 11  2  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 16 19  1  0  0  0  0
 15 20  1  0  0  0  0
M  END
>  <Mol_ID> (701)
1244

>  <Formula> (701)
C15H9Cl2NO2

>  <MolWeight> (701)
306.14346

>  <Cat> (701)
S2927

>  <Name> (701)
Apoptosis Activator 2

>  <Synonyms> (701)
N/A

>  <Target> (701)
Caspase

>  <Form> (701)
Free Base

>  <CAS> (701)
79183-19-0

>  <URL> (701)
http://www.selleckchem.com/products/apoptosis-activator-2.html

$$$$
GNF-2.cdx
csChFnd80/03062013462D

 27 29  0  0  0  0  0  0  0  0999 V2000
    2.0927    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4927    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1927    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4927    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0927    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3927    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3951    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0927    4.8413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6331    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5879    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2878    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6879    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3879    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6879    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2878    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3854    3.6331    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7854    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4854    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8854    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5854    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8854    4.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4854    4.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9854    3.6331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6830    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3830    6.0538    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.4748    5.5389    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.8912    4.1438    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  3 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
M  END
>  <Mol_ID> (702)
1245

>  <Formula> (702)
C18H13F3N4O2

>  <MolWeight> (702)
374.3166296

>  <Cat> (702)
S2899

>  <Name> (702)
GNF-2

>  <Synonyms> (702)
N/A

>  <Target> (702)
Bcr-Abl

>  <Form> (702)
Free Base

>  <CAS> (702)
778270-11-4

>  <URL> (702)
http://www.selleckchem.com/products/gnf-2.html

$$$$
Pifithrin-¦Á.cdx
csChFnd80/03062013462D

 21 22  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    0.9674    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    3.2326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9744    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    4.6326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    5.3302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1728    4.6326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    6.7253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1728    3.2326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3852    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5977    3.2326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5977    4.6326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3852    5.3326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8059    2.5351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3223    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 13  1  0  0  0  0
 17 20  1  0  0  0  0
M  END
>  <Mol_ID> (703)
1246

>  <Formula> (703)
C16H19BrN2OS

>  <MolWeight> (703)
367.30386

>  <Cat> (703)
S2929

>  <Name> (703)
Pifithrin-¦Á (PFT¦Á) HBr

>  <Synonyms> (703)
N/A

>  <Target> (703)
p53

>  <Form> (703)
HBr

>  <CAS> (703)
63208-82-2

>  <URL> (703)
http://www.selleckchem.com/products/pifithrin-alpha.html

$$$$
ZAGAM (sparfloxacin).cdx
csChFnd80/03062013462D

 28 31  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.0976    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.2903    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    7.6879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    3.4927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    7.6879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7786    0.8851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1786    0.8851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    5.5927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    7.6854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  6  0  0  0
  1  8  1  6  0  0  0
  5  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 10 15  1  0  0  0  0
 14 16  1  0  0  0  0
 13 17  1  0  0  0  0
 11 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 12  1  0  0  0  0
 21 22  2  0  0  0  0
 18 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 23  1  0  0  0  0
 20 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
M  END
>  <Mol_ID> (704)
1252

>  <Formula> (704)
C19H22F2N4O3

>  <MolWeight> (704)
392.3997864

>  <Cat> (704)
S1884

>  <Name> (704)
Sparfloxacin

>  <Synonyms> (704)
N/A

>  <Target> (704)
Antifection

>  <Form> (704)
Free Base

>  <CAS> (704)
110871-86-8

>  <URL> (704)
http://www.selleckchem.com/products/sparfloxacin.html

$$$$
OSI-906.cdx
csChFnd80/03062013462D

 32 37  0  0  0  0  0  0  0  0999 V2000
    5.3092    8.2165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3092    6.8165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5216    6.1165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7340    6.8165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7340    8.2165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5216    8.9165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9465    6.1165    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1589    6.8165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1589    8.2165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9465    8.9165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3671    6.1190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3671    4.7190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5796    4.0190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7920    4.7190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7920    6.1190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5796    6.8190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1009    6.1190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8220    6.6884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8852    5.6480    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5852    4.4355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9546    4.7266    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1220    7.9008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7220    7.9008    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0220    6.6884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7220    5.4760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8195    9.1090    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0177    3.1610    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7107    2.6593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3523    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5194    1.8540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5748    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
  2 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 17  1  0  0  0  0
 18 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 19  1  0  0  0  0
 22 26  1  0  0  0  0
 27 20  1  6  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 27  1  0  0  0  0
 29 31  1  1  0  0  0
 29 32  1  6  0  0  0
M  END
>  <Mol_ID> (705)
1256

>  <Formula> (705)
C26H23N5O

>  <MolWeight> (705)
421.49372

>  <Cat> (705)
S1091

>  <Name> (705)
OSI-906 (Linsitinib)

>  <Synonyms> (705)
N/A

>  <Target> (705)
IGF-1R

>  <Form> (705)
Free Base

>  <CAS> (705)
867160-71-2

>  <URL> (705)
http://www.selleckchem.com/products/OSI-906.html

$$$$
aicar.cdx
csChFnd80/03062013462D

 18 19  0  0  0  0  0  0  0  0999 V2000
    2.8045    1.1326    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2045    1.1326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6371    2.4641    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5045    3.2870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3719    2.4641    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0404    2.8967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9686    2.8967    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9816    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0274    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1012    2.0738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2339    2.8967    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8012    4.2282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4012    4.2282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5783    5.3608    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6241    5.3608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0165    5.2145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0547    6.6398    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  5  6  1  1  0  0  0
  3  7  1  1  0  0  0
  1  8  1  6  0  0  0
  2  9  1  6  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  2  0  0  0  0
 13 14  2  0  0  0  0
 14  7  1  0  0  0  0
 13 12  1  0  0  0  0
 14 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
M  END
>  <Mol_ID> (706)
1257

>  <Formula> (706)
C9H14N4O5

>  <MolWeight> (706)
258.23126

>  <Cat> (706)
S1802

>  <Name> (706)
AICAR (Acadesine)

>  <Synonyms> (706)
AICAR, AICA-riboside

>  <Target> (706)
AMPK

>  <Form> (706)
Free Base

>  <CAS> (706)
2627-69-2

>  <URL> (706)
http://www.selleckchem.com/products/Acadesine.html

$$$$
Cobicistat (GS-9350).cdx
csChFnd80/03062013462D

 54 58  0  0  0  0  0  0  0  0999 V2000
    3.4707    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6831    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8914    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0996    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3078    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8914    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0996    6.2879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5160    4.8927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.7243    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9325    4.8927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7243    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1917    4.7621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2550    3.7217    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.9550    2.5093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3244    2.8004    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3875    1.2348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2075    0.1061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1407    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.3490    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5572    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7654    4.8927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.9736    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.1819    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3901    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1819    6.2879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.5983    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8065    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9529    2.8028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3223    2.5117    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.0223    3.7242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0855    4.7646    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   16.7654    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5572    6.9854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5572    8.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3447    9.0854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1323    8.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1323    6.9854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3447    6.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1407    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3532    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3532    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5656    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7780    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7780    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5656    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5160    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7243    6.9854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7243    8.3854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9367    9.0854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9367   10.4854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7243   11.1854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5118   10.4854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5118    9.0854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  1 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15  1  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 10 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 28  1  0  0  0  0
 22 33  1  6  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 34  1  0  0  0  0
 19 40  1  6  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 46 41  1  0  0  0  0
  8 47  1  1  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 49  1  0  0  0  0
M  END
>  <Mol_ID> (707)
1258

>  <Formula> (707)
C40H53N7O5S2

>  <MolWeight> (707)
776.02272

>  <Cat> (707)
S2900

>  <Name> (707)
Cobicistat (GS-9350)

>  <Synonyms> (707)
N/A

>  <Target> (707)
P450 (e.g. CYP17)

>  <Form> (707)
Free Base

>  <CAS> (707)
1004316-88-4

>  <URL> (707)
http://www.selleckchem.com/products/cobicistat-gs-9350.html

$$$$
Cabozantinib£¨XL-184) malate.cdx
csChFnd80/03062013462D

 46 49  0  0  0  0  0  0  0  0999 V2000
    4.8413    7.5051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.1051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    5.4051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    6.1051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    7.5051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    8.2051    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    8.2051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    7.5051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    6.1051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    5.4051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    8.2027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    5.4076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.1051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.5051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.0100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    3.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    1.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    1.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    1.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    3.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    4.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    1.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3158    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    1.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    3.3051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7322    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    3.3051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9404    1.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1529    1.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3653    1.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3653    3.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1529    4.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9404    3.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5735    4.0076    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.6158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8057    7.5609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0181    8.2609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2264    7.5633    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.2264    6.1681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4346    8.2609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5975    8.2584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8057    6.1657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4346    9.6560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6428    7.5633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  2  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 11 14  1  0  0  0  0
  3 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 23 26  2  0  0  0  0
 25 27  1  0  0  0  0
 25 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 29  1  0  0  0  0
 32 35  1  0  0  0  0
 24 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 24  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  1  0  0  0
 40 42  1  0  0  0  0
 38 43  2  0  0  0  0
 38 44  1  0  0  0  0
 42 45  2  0  0  0  0
 42 46  1  0  0  0  0
M  END
>  <Mol_ID> (708)
1260

>  <Formula> (708)
C32H30FN3O10

>  <MolWeight> (708)
635.5931032

>  <Cat> (708)
S4001

>  <Name> (708)
Cabozantinib malate

>  <Synonyms> (708)
N/A

>  <Target> (708)
VEGFR

>  <Form> (708)
Malate

>  <CAS> (708)
1140909-48-3

>  <URL> (708)
http://www.selleckchem.com/products/cabozantinib-malate.html

$$$$
PF-04708671.cdx
csChFnd80/03062013462D

 28 31  0  0  0  0  0  0  0  0999 V2000
    3.7302   10.5244    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5958    9.1251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8724    8.5723    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.1044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2190    0.6971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4379    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6535    0.7107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6395    2.1287    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4129    2.8172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4129    4.2172    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6200    4.9299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6104    6.3289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3862    7.0266    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1767    6.3150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1836    4.9054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3862    8.4267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0893   10.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7961    9.6243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1858    9.6380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8703   10.8589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1549   12.0520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7677   12.0324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2703   10.8589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6703   10.8589    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.2703   12.2670    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.2703    9.4670    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  0  0  0  0
  1  2  1  0  0  0  0
  3 20  1  0  0  0  0
 19  1  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  4  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  4 16  1  0  0  0  0
 16 17  1  0  0  0  0
 13 18  1  0  0  0  0
 18  2  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 19  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
M  END
>  <Mol_ID> (709)
1261

>  <Formula> (709)
C19H21F3N6

>  <MolWeight> (709)
390.4054496

>  <Cat> (709)
S2163

>  <Name> (709)
PF-4708671

>  <Synonyms> (709)
PF-04708671

>  <Target> (709)
S6 Kinase

>  <Form> (709)
Free Base

>  <CAS> (709)
1255517-76-0

>  <URL> (709)
http://www.selleckchem.com/products/pf-4708671.html

$$$$
PF-04981517.cdx
csChFnd80/03062013462D

 34 39  0  0  0  0  0  0  0  0999 V2000
    6.0251    5.0163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5967    3.6805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4263    2.5588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2842    3.2599    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6084    1.4255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2803    1.8578    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8244    2.4303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2812    6.1847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6423    3.5714    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4818    6.7261    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3804    5.3318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1809    7.2519    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1692    0.1363    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4009    1.1334    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7737    5.3668    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0327    3.5753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4456    4.9151    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8791    6.2744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5869    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1789    4.8840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3006    5.7213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0145    5.1761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3650    7.5751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3728    1.1995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9785    7.7777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6280    5.3785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1100    6.6794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9122    8.3425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9373    6.7573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8915    4.5256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.8390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2264    7.3064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1806    5.0787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3481    6.4652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  2  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  3  2  0  0  0  0
  8  1  2  0  0  0  0
  9  7  1  0  0  0  0
 10 11  2  0  0  0  0
 11  1  1  0  0  0  0
 12  8  1  0  0  0  0
 13  5  2  0  0  0  0
 14  7  1  0  0  0  0
 17 15  1  6  0  0  0
 16  9  1  0  0  0  0
 17 16  1  0  0  0  0
 18  8  1  0  0  0  0
 19 13  1  0  0  0  0
 20  9  1  0  0  0  0
 21 20  1  0  0  0  0
 22 18  2  0  0  0  0
 23 18  1  0  0  0  0
 24  6  1  0  0  0  0
 25 23  2  0  0  0  0
 26 22  1  0  0  0  0
 27 25  1  0  0  0  0
 28 12  1  0  0  0  0
 29 15  1  0  0  0  0
 30 15  1  0  0  0  0
 31 27  1  0  0  0  0
 32 29  1  0  0  0  0
 33 30  1  0  0  0  0
 34 32  1  0  0  0  0
 12 10  1  0  0  0  0
  6  5  1  0  0  0  0
 27 26  2  0  0  0  0
 19 14  2  0  0  0  0
 21 17  1  0  0  0  0
 34 33  1  0  0  0  0
M  END
>  <Mol_ID> (710)
1262

>  <Formula> (710)
C26H32N8

>  <MolWeight> (710)
456.58588

>  <Cat> (710)
S2921

>  <Name> (710)
PF-4981517

>  <Synonyms> (710)
PF-04981517

>  <Target> (710)
P450

>  <Form> (710)
Free Base

>  <CAS> (710)
1390637-82-7

>  <URL> (710)
http://www.selleckchem.com/products/pf-4981517.html

$$$$
PF-04171426.cdx
csChFnd80/03062013462D

 23 24  0  0  0  0  0  0  0  0999 V2000
    5.9975    1.4353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7865    2.1336    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1636    2.1848    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3563    0.0767    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7930    3.5305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5690    1.4416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2594    1.3070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7532    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7860    4.5172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3452    2.1401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4576    2.0118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7925    5.9268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3585    1.1469    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3389    3.5369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6685    1.3199    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4512    3.4151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0100    6.6253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0100    8.0221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2338    5.9268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2338    8.7269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4256    6.6253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4256    8.0221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  1  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
 11 15  1  0  0  0  0
 11 16  2  0  0  0  0
 12 17  1  0  0  0  0
 13 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
  7  8  2  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <Mol_ID> (711)
1263

>  <Formula> (711)
C15H24N4O4

>  <MolWeight> (711)
324.37546

>  <Cat> (711)
S2224

>  <Name> (711)
UK 383367

>  <Synonyms> (711)
UK-383367

>  <Target> (711)
Procollagen C Proteinase

>  <Form> (711)
Free Base

>  <CAS> (711)
348622-88-8

>  <URL> (711)
http://www.selleckchem.com/products/uk-383367.html

$$$$
PF-06405761.cdx
csChFnd80/03062013462D

 24 26  0  0  0  0  0  0  0  0999 V2000
    5.7386    1.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4398    0.3713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8421    0.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4353    2.8012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8353    2.8071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5440    1.5911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9437    1.5968    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6452    2.8177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9347    4.0327    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5263    4.0287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0438    2.8177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6340    5.2439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3400    1.5893    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6408    2.8004    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8519    3.4996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9415    4.0116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4295    2.1010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2158    2.8071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0003    2.1060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2242    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4336    0.7051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2158    4.2057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0046    4.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  6  2  0  0  0  0
  5  4  2  0  0  0  0
  4  1  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  1  0  0  0  0
  1 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
 18 23  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (712)
1265

>  <Formula> (712)
C16H17N3O4S

>  <MolWeight> (712)
347.38888

>  <Cat> (712)
S1216

>  <Name> (712)
PFI-1(PF-6405761) 

>  <Synonyms> (712)
PF-06405761

>  <Target> (712)
Epigenetic Reader Domain

>  <Form> (712)
Free Base

>  <CAS> (712)
1403764-72-6

>  <URL> (712)
http://www.selleckchem.com/products/pfl-1.html

$$$$
SL327.cdx
csChFnd80/03062013462D

 23 24  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    4.8927    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8927    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.5903    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.5927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.7976    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.7049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  5 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
 20 23  1  0  0  0  0
 13 14  3  0  0  0  0
M  END
>  <Mol_ID> (713)
1266

>  <Formula> (713)
C16H12F3N3S

>  <MolWeight> (713)
335.3467896

>  <Cat> (713)
S1066

>  <Name> (713)
SL327

>  <Synonyms> (713)
N/A

>  <Target> (713)
MEK

>  <Form> (713)
Free Base

>  <CAS> (713)
305350-87-2

>  <URL> (713)
http://www.selleckchem.com/products/SL327.html

$$$$
Ampiroxicam.cdx
csChFnd80/03062013462D

 31 33  0  0  0  0  0  0  0  0999 V2000
    7.2715    3.8560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.1722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0651    3.1749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2715    5.2560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.7600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7016    3.8560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0651    1.7573    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8526    3.8749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4834    5.9557    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.2723    1.0764    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.7016    1.0764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9163    3.1722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8526    1.0573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6425    3.1763    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8526    5.2776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4834    7.3560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6956    5.2558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1675    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3748    0.0019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9163    1.7600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4289    3.8769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6959    8.0560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2147    3.1657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4339    5.2955    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9083    7.3560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6959    9.4560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.8776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2147    5.9734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1207    8.0560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.2955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3332    7.3560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7 10  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  2  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
 10 18  2  0  0  0  0
 10 19  2  0  0  0  0
 11 20  2  0  0  0  0
 12 20  1  0  0  0  0
 14 21  1  0  0  0  0
 16 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  2  0  0  0  0
 22 25  1  0  0  0  0
 22 26  2  0  0  0  0
 23 27  2  0  0  0  0
 24 28  1  0  0  0  0
 25 29  1  0  0  0  0
 27 30  1  0  0  0  0
 28 30  2  0  0  0  0
 29 31  1  0  0  0  0
M  END
>  <Mol_ID> (714)
1268

>  <Formula> (714)
C20H21N3O7S

>  <MolWeight> (714)
447.46164

>  <Cat> (714)
S4011

>  <Name> (714)
Ampiroxicam

>  <Synonyms> (714)
N/A

>  <Target> (714)
COX

>  <Form> (714)
Free Base

>  <CAS> (714)
99464-64-9

>  <URL> (714)
http://www.selleckchem.com/products/ampiroxicam.html

$$$$
Avanafil.cdx
csChFnd80/03062013462D

 34 37  0  0  0  0  0  0  0  0999 V2000
    8.4898    4.9035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7023    4.2035    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7023    2.8035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1289    2.8114    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9147    2.1035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9115    0.7059    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1283    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3457    0.7023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3490    2.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2774    4.2035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4898    6.3035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2774    7.0035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2774    8.4035    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4898    9.1035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7023    8.4035    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7023    7.0035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9539   10.8937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6224   11.3264    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4898   10.5035    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3572   11.3264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7898   12.6578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1898   12.6578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2450    9.5243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0650    6.3035    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0650    4.9035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6332    4.9079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8525    4.2035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8529    2.8019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6357    2.0949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4082    4.2025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4241    2.8050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2116    2.1050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1957    4.9025    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 10  2  0  0  0  0
 11  1  1  0  0  0  0
  2  3  1  0  0  0  0
  3  5  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  2  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
 11 12  2  0  0  0  0
 11 16  1  0  0  0  0
 12 24  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 19  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 18 17  1  1  0  0  0
 17 23  1  0  0  0  0
 18 19  1  0  0  0  0
 22 18  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 24 25  1  0  0  0  0
 25 27  1  0  0  0  0
 26 27  2  0  0  0  0
 26 30  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 31  1  0  0  0  0
 30 31  2  0  0  0  0
 30 34  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
M  END
>  <Mol_ID> (715)
1273

>  <Formula> (715)
C23H26ClN7O3

>  <MolWeight> (715)
483.95064

>  <Cat> (715)
S4019

>  <Name> (715)
Avanafil

>  <Synonyms> (715)
N/A

>  <Target> (715)
PDE

>  <Form> (715)
Free Base

>  <CAS> (715)
330784-47-9

>  <URL> (715)
http://www.selleckchem.com/products/avanafil.html

$$$$
sennoside B.cdx
csChFnd80/03062013462D

 62 69  0  0  0  0  0  0  0  0999 V2000
    7.2780   10.4953    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2780    9.0953    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0634   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4925   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4925    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0634    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0634   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8581   10.4953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4925   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7070   10.4953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4925    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7070    9.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0634    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8581    9.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2780   13.2953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8581   13.2953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6437   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7070   13.2953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9217   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2780    6.2953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7070    6.2953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9217    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8581    6.2953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6437    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2780   14.6953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6437   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8581   14.6953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4289   10.4953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7070   14.6953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9217   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2780    4.8952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9217    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7070    4.8952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1267    9.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8581    4.8952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6437    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2144   11.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4289    9.0953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9217   15.3998    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3416    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1267   10.4953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6437    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1267   14.6953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9217   16.7998    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6437    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4289    4.8952    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3416   15.3998    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1267   17.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7070   17.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4289    2.0956    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2144    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4289    6.2953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3416   16.7998    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.5559   14.6953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1267   18.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2144    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4289    0.6956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5559   17.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5559   13.2953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2144    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  6  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  2  0  0  0  0
  6 13  2  0  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  2  0  0  0  0
  8 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 15  1  0  0  0  0
 10 19  2  0  0  0  0
 11 20  1  0  0  0  0
 11 21  2  0  0  0  0
 12 22  1  0  0  0  0
 13 23  1  0  0  0  0
 13 20  1  0  0  0  0
 14 24  2  0  0  0  0
 15 25  2  0  0  0  0
 16 26  1  0  0  0  0
 16 27  1  0  0  0  0
 17 28  1  0  0  0  0
 17 26  2  0  0  0  0
 18 29  1  0  0  0  0
 18 30  2  0  0  0  0
 19 30  1  0  0  0  0
 20 31  2  0  0  0  0
 21 32  1  0  0  0  0
 21 33  1  0  0  0  0
 22 34  1  0  0  0  0
 22 32  2  0  0  0  0
 23 35  1  0  0  0  0
 23 36  2  0  0  0  0
 24 36  1  0  0  0  0
 28 37  1  0  0  0  0
 28 38  2  0  0  0  0
 39 29  1  1  0  0  0
 34 40  1  0  0  0  0
 34 41  2  0  0  0  0
 42 35  1  6  0  0  0
 39 43  1  0  0  0  0
 39 44  1  0  0  0  0
 42 45  1  0  0  0  0
 42 46  1  0  0  0  0
 43 47  1  0  0  0  0
 44 48  1  0  0  0  0
 44 49  1  6  0  0  0
 45 50  1  0  0  0  0
 46 51  1  0  0  0  0
 46 52  1  1  0  0  0
 47 53  1  0  0  0  0
 47 54  1  1  0  0  0
 48 55  1  1  0  0  0
 48 53  1  0  0  0  0
 50 56  1  0  0  0  0
 50 57  1  6  0  0  0
 51 58  1  6  0  0  0
 51 56  1  0  0  0  0
 53 59  1  6  0  0  0
 54 60  1  0  0  0  0
 56 61  1  1  0  0  0
 57 62  1  0  0  0  0
M  END
>  <Mol_ID> (716)
1277

>  <Formula> (716)
C42H38O20

>  <MolWeight> (716)
862.73912

>  <Cat> (716)
S4018

>  <Name> (716)
Sennoside B

>  <Synonyms> (716)
N/A

>  <Target> (716)
Others

>  <Form> (716)
Free Base

>  <CAS> (716)
128-57-4

>  <URL> (716)
http://www.selleckchem.com/products/sennoside-b.html

$$$$
JNK-IN-8.cdx
csChFnd80/03062013462D

 38 41  0  0  0  0  0  0  0  0999 V2000
   10.5000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2000    2.4249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8000    2.4249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.5000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9000    3.6373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.6000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9000    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5000    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8000    4.8497    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.7000    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1000    6.0622    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.4000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    3.6373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    6.0622    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.2746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  2  7  2  0  0  0  0
  1  8  2  0  0  0  0
  1  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 10 15  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 17 22  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 23 28  2  0  0  0  0
 19 24  1  0  0  0  0
 16 17  1  0  0  0  0
 13 16  1  0  0  0  0
 12 29  1  0  0  0  0
  9 10  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 31 35  2  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 34 36  1  0  0  0  0
 30 31  1  0  0  0  0
  4 30  1  0  0  0  0
M  END
>  <Mol_ID> (717)
1280

>  <Formula> (717)
C29H29N7O2

>  <MolWeight> (717)
507.58626

>  <Cat> (717)
S4901

>  <Name> (717)
JNK-IN-8

>  <Synonyms> (717)
N/A

>  <Target> (717)
Free Base

>  <Form> (717)
Free Base

>  <CAS> (717)
1410880-22-6

>  <URL> (717)
http://www.selleckchem.com/products/jnk-in-8.html

$$$$
QNZ.cdx
csChFnd80/03062013462D

 27 30  0  0  0  0  0  0  0  0999 V2000
    1.2124    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  1 10  2  0  0  0  0
  5 10  1  0  0  0  0
  4 11  1  0  0  0  0
  7 12  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 15 20  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 22 27  2  0  0  0  0
 21 22  1  0  0  0  0
 18 21  1  0  0  0  0
 14 15  1  0  0  0  0
 11 13  1  0  0  0  0
M  END
>  <Mol_ID> (718)
1282

>  <Formula> (718)
C22H20N4O

>  <MolWeight> (718)
356.4204

>  <Cat> (718)
S4902

>  <Name> (718)
QNZ (EVP4593)

>  <Synonyms> (718)
N/A

>  <Target> (718)
NF-¦ÊB

>  <Form> (718)
Free Base

>  <CAS> (718)
545380-34-5

>  <URL> (718)
http://www.selleckchem.com/products/qnz-evp4593.html

$$$$
SC-514.cdx
csChFnd80/03062013462D

 14 15  0  0  0  0  0  0  0  0999 V2000
    4.6891    2.0150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0533    0.7676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6705    0.9866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4516    2.3695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6991    3.0050    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.0572    1.2432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0672    2.2332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7029    3.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0857    3.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3046    1.8787    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2084    3.0030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2084    4.3984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.3054    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6839    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  6 10  1  0  0  0  0
  1  7  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
  4 11  1  0  0  0  0
  3 14  1  0  0  0  0
M  END
>  <Mol_ID> (719)
1283

>  <Formula> (719)
C9H8N2OS2

>  <MolWeight> (719)
224.30262

>  <Cat> (719)
S4907

>  <Name> (719)
SC-514 

>  <Synonyms> (719)
N/A

>  <Target> (719)
I¦ÊB/IKK

>  <Form> (719)
Free Base

>  <CAS> (719)
354812-17-2

>  <URL> (719)
http://www.selleckchem.com/products/sc-514.html

$$$$
SN-38.cdx
csChFnd80/03062013462D

 29 33  0  0  0  0  0  0  0  0999 V2000
    6.0313    4.5815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3587    4.1635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0313    5.9726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8320    3.8835    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1892    5.2943    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9238    2.8806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8320    6.6707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3930    6.3955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6228    4.5815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5854    5.1419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3198    2.7234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6228    5.9726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8320    8.0715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4234    3.8835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1458    3.8589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4161    6.2675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8802    1.4404    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4234    6.6707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5098    8.5337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2093    4.5815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5467    3.7016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2763    1.2830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2093    5.9726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1070    2.4186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8416    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.6707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5279    1.0781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5178    0.0882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5414    2.0646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5  8  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 12  2  0  0  0  0
 10 15  1  0  0  0  0
 10 16  2  0  0  0  0
 11 17  1  0  0  0  0
 11 15  2  0  0  0  0
 12 18  1  0  0  0  0
 13 19  1  0  0  0  0
 14 20  2  0  0  0  0
 15 21  1  0  0  0  0
 17 22  1  0  0  0  0
 18 23  2  0  0  0  0
 20 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  2  0  0  0  0
 22 24  1  0  0  0  0
 23 26  1  0  0  0  0
 17 27  1  6  0  0  0
 17 28  1  1  0  0  0
 27 29  1  0  0  0  0
M  END
>  <Mol_ID> (720)
1284

>  <Formula> (720)
C22H20N2O5

>  <MolWeight> (720)
392.4046

>  <Cat> (720)
S4908

>  <Name> (720)
SN-38

>  <Synonyms> (720)
N/A

>  <Target> (720)
Topoisomerase

>  <Form> (720)
Free Base

>  <CAS> (720)
86639-52-3

>  <URL> (720)
http://www.selleckchem.com/products/sn-38.html

$$$$
JZL184.cdx
csChFnd80/03062013462D

 38 43  0  0  0  0  0  0  0  0999 V2000
    7.2762    6.4561    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4898    5.7567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4911    4.3556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2795    3.6561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0656    4.3555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0649    5.7555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2762    7.8561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4887    8.5561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0638    8.5561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2795    2.2561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2795    0.8561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8490    1.9678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9960    0.5755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7174    0.0054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7801    1.0454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4795    2.2582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3792    1.0442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6795    2.2561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3789    3.4696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7789    3.4703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7102    1.9612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5645    0.5688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8438    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7801    1.0409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0795    2.2530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1801    1.0416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8795    2.2561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1789    3.4664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7789    3.4657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8514    7.8561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6381    8.5566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4259    7.8583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.4589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.7577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8501    6.4571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.7589    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.2124    4.3589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.4589    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  1  7  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 12 16  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 16 20  2  0  0  0  0
 15 17  2  0  0  0  0
 10 18  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 21 25  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 25 29  2  0  0  0  0
 24 26  2  0  0  0  0
 10 27  1  0  0  0  0
  4 10  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 30 35  2  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 33 36  1  0  0  0  0
  9 30  1  0  0  0  0
M  END
>  <Mol_ID> (721)
1285

>  <Formula> (721)
C27H24N2O9

>  <MolWeight> (721)
520.48746

>  <Cat> (721)
S4904

>  <Name> (721)
JZL184

>  <Synonyms> (721)
N/A

>  <Target> (721)
Lipase

>  <Form> (721)
Free Base

>  <CAS> (721)
1101854-58-3

>  <URL> (721)
http://www.selleckchem.com/products/jzl184.html

$$$$
Nabumetone.cdx
csChFnd80/03062013462D

 17 18  0  0  0  0  0  0  0  0999 V2000
    2.1000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2000    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
  1 16  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Mol_ID> (722)
1286

>  <Formula> (722)
C15H16O2

>  <MolWeight> (722)
228.28634

>  <Cat> (722)
S4051

>  <Name> (722)
Nabumetone

>  <Synonyms> (722)
Arthaxan, Relafen

>  <Target> (722)
COX

>  <Form> (722)
Free Base

>  <CAS> (722)
42924-53-8

>  <URL> (722)
http://www.selleckchem.com/products/nabumetone.html

$$$$
Vitamin D3.cdx
csChFnd80/03062013462D

 29 31  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.9879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8413    8.3879    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6289    9.0879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    6.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1728    6.5552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9957    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1728    8.8205    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9872    9.7754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9872    5.6004    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6039   10.1473    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9686   10.4374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6174   11.1339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3997   11.7643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7644   12.0543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1955   13.3812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2090   14.3677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5601   13.6713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  5  7  2  0  0  0  0
  6  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 10  1  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
 18 17  1  1  0  0  0
 18 12  1  0  0  0  0
 12 19  1  1  0  0  0
 11 20  1  6  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  6  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
  2 29  1  6  0  0  0
M  END
>  <Mol_ID> (723)
1292

>  <Formula> (723)
C27H44O

>  <MolWeight> (723)
384.63766

>  <Cat> (723)
S4063

>  <Name> (723)
Vitamin D3 (Cholecalciferol)

>  <Synonyms> (723)
N/A

>  <Target> (723)
Vitamin

>  <Form> (723)
Free Base

>  <CAS> (723)
67-97-0

>  <URL> (723)
http://www.selleckchem.com/products/vitamin-d3-cholecalciferol.html

$$$$
Nafcillin sodium monohydrate.cdx
csChFnd80/03062013462D

 32 34  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8901    3.0368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3207    4.3157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9284    4.1694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9916    5.2098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2216    2.6042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2620    3.5409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8901    5.5947    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8901    6.9947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2901    5.5947    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2901    6.9947    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6216    5.1621    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.4445    6.2947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6216    7.4273    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.6570    6.9947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3813    5.2543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0542    8.7588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0711    4.2119    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9002    7.9847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1175    9.7992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4237    9.0499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8563   10.3814    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
    9.6082    1.5545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  2  1  0  0  0  0
  5 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13  6  1  0  0  0  0
 13 14  2  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 17 12  1  6  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 18  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 20  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 23 26  1  1  0  0  0
 19 27  1  1  0  0  0
 18 28  2  0  0  0  0
 26 29  2  0  0  0  0
 26 30  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
>  <Mol_ID> (724)
1293

>  <Formula> (724)
C21H23N2NaO6S

>  <MolWeight> (724)
454.47189

>  <Cat> (724)
S4042

>  <Name> (724)
Nafcillin Sodium

>  <Synonyms> (724)
N/A

>  <Target> (724)
Antifection

>  <Form> (724)
sodium Salt

>  <CAS> (724)
7177-50-6

>  <URL> (724)
http://www.selleckchem.com/products/nafcillin-sodium.html

$$$$
norethindrone.cdx
csChFnd80/03062013462D

 26 29  0  0  0  0  0  0  0  0999 V2000
    7.2768    2.8008    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2768    4.1994    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0626    2.0998    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6110    2.3681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6110    4.6321    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0626    4.9006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2799    5.6714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8526    2.8008    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0626    0.6972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4326    3.5022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4186    6.0232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8212    5.3333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8526    4.1994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6383    2.0998    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8526    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2290    7.4094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6383    0.6972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4243    2.8008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4243    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2141    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2141    0.6972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2799    1.2467    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0117    3.2037    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8487    1.7156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6383    3.0814    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 23  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  1  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 24  1  1  0  0  0
  4 10  1  0  0  0  0
  5 11  1  6  0  0  0
  5 12  1  1  0  0  0
  5 10  1  0  0  0  0
  6 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 13  1  0  0  0  0
  8 25  1  6  0  0  0
  9 15  1  0  0  0  0
 11 16  3  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 26  1  1  0  0  0
 15 17  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
M  END
>  <Mol_ID> (725)
1294

>  <Formula> (725)
C20H26O2

>  <MolWeight> (725)
298.41924

>  <Cat> (725)
S4040

>  <Name> (725)
Norethindrone (Norethisterone)

>  <Synonyms> (725)
N/A

>  <Target> (725)
Others

>  <Form> (725)
Free Base

>  <CAS> (725)
68-22-4

>  <URL> (725)
http://www.selleckchem.com/products/norethindrone-norethisterone.html

$$$$
olsalazine sodium.cdx
csChFnd80/03062013462D

 24 23  0  0  0  0  0  0  0  0999 V2000
    2.0951    2.4792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4951    2.4792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1951    3.6916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4951    4.9040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0951    4.9040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3951    3.6916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5903    3.6916    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2879    2.4834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6879    2.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3879    1.2709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7879    1.2709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4879    2.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7879    3.6958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3879    3.6958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3976    1.2709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0024    1.2709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0951    0.0627    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   10.4854    4.9040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8806    4.9040    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.7879    6.1123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8830    2.4834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4076    0.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   13.1056    4.9583    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
  6 15  1  0  0  0  0
  1 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 13 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 12 22  1  0  0  0  0
M  END
>  <Mol_ID> (726)
1295

>  <Formula> (726)
C14H8N2Na2O6

>  <MolWeight> (726)
346.20266

>  <Cat> (726)
S4041

>  <Name> (726)
Olsalazine Sodium

>  <Synonyms> (726)
N/A

>  <Target> (726)
Antifection

>  <Form> (726)
Disodium Salt

>  <CAS> (726)
6054-98-4

>  <URL> (726)
http://www.selleckchem.com/products/olsalazine-sodium.html

$$$$
Diphemanil methylsulfate.cdx
csChFnd80/03062013462D

 27 28  0  0  0  0  0  0  0  0999 V2000
    6.3913    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3913    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6037    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1789    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1789    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6037    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6037    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8162    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1789    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9664    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1789    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6037    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8162    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0286    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9664    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7540    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3913    7.0000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   10.0286    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7540    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4914    8.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2912    8.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3434    6.0237    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3534    5.0338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3545    7.0126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3344    5.0327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3333    7.0137    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000    5.3973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2  5  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  2  0  0  0  0
  9 15  2  0  0  0  0
 10 16  1  0  0  0  0
 11 17  1  0  0  0  0
 12 17  1  0  0  0  0
 13 18  2  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 19  2  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 22 25  2  0  0  0  0
 22 26  1  0  0  0  0
 23 27  1  0  0  0  0
M  CFW   0 B_NG_STER 2
M  END
>  <Mol_ID> (727)
1299

>  <Formula> (727)
C21H27NO4S

>  <MolWeight> (727)
389.50838

>  <Cat> (727)
S4034

>  <Name> (727)
Diphemanil Methylsulfate

>  <Synonyms> (727)
N/A

>  <Target> (727)
AChR

>  <Form> (727)
Methylsulfate

>  <CAS> (727)
62-97-5

>  <URL> (727)
http://www.selleckchem.com/products/diphemanil-methylsulfate.html

$$$$
Estradiol benzoate.cdx
csChFnd80/03062013462D

 31 35  0  0  0  0  0  0  0  0999 V2000
    6.0513    4.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0498    2.7971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.0955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4750    2.7945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4762    4.1945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2644    4.8955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    2.0934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8999    2.7924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9011    4.1924    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6893    4.8934    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1141    4.8913    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1153    6.2913    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9035    6.9924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6904    6.2934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4452    4.4576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2691    5.5895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4472    6.7228    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.8795    8.0495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2629    7.6836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9011    5.5924    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1141    3.4913    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6893    3.4934    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8416    2.0995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6329    2.7973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6329    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
 17 18  1  1  0  0  0
 12 19  1  1  0  0  0
  9 20  1  1  0  0  0
 11 21  1  6  0  0  0
 10 22  1  6  0  0  0
  2 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 25  1  0  0  0  0
M  END
>  <Mol_ID> (728)
1305

>  <Formula> (728)
C25H28O3

>  <MolWeight> (728)
376.48802

>  <Cat> (728)
S4110

>  <Name> (728)
Estradiol Benzoate

>  <Synonyms> (728)
N/A

>  <Target> (728)
Estrogen/progestogen Receptor

>  <Form> (728)
Free Base

>  <CAS> (728)
50-50-0

>  <URL> (728)
http://www.selleckchem.com/products/estradiol-benzoate.html

$$$$
Bisacodyl.cdx
csChFnd80/03062013462D

 27 29  0  0  0  0  0  0  0  0999 V2000
    7.2578    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    2.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    2.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.8879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    6.2830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    2.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    2.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    4.1854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2621    6.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    8.3830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    9.0830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    8.3830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8401    6.9806    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
  4 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 12 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
  8 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27  8  1  0  0  0  0
M  END
>  <Mol_ID> (729)
1308

>  <Formula> (729)
C22H19NO4

>  <MolWeight> (729)
361.39056

>  <Cat> (729)
S4047

>  <Name> (729)
Bisacodyl

>  <Synonyms> (729)
N/A

>  <Target> (729)
Others

>  <Form> (729)
Free Base

>  <CAS> (729)
30652-11-0

>  <URL> (729)
http://www.selleckchem.com/products/bisacodyl.html

$$$$
Estradiol cypionate.cdx
csChFnd80/03062013462D

 32 36  0  0  0  0  0  0  0  0999 V2000
    1.2060    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2060    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4185    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6309    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6309    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4185    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8433    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0558    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0558    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8433    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2682    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2682    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0558    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8433    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5997    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4226    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5997    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0341    5.9592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2682    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0590    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8445    1.3951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2686    1.3951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3831    6.3218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7442    7.6694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3696    5.3353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7172    5.6964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0783    7.0440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3853    7.5457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3121    8.9438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9598    9.3062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1973    8.1320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
 17 18  1  1  0  0  0
 12 19  1  1  0  0  0
  9 20  1  1  0  0  0
 10 21  1  6  0  0  0
 11 22  1  6  0  0  0
  2 23  1  0  0  0  0
 18 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 28  1  0  0  0  0
M  END
>  <Mol_ID> (730)
1311

>  <Formula> (730)
C26H36O3

>  <MolWeight> (730)
396.56224

>  <Cat> (730)
S4046

>  <Name> (730)
Estradiol Cypionate

>  <Synonyms> (730)
N/A

>  <Target> (730)
Estrogen/progestogen Receptor

>  <Form> (730)
Free Base

>  <CAS> (730)
313-06-4

>  <URL> (730)
http://www.selleckchem.com/products/estradiol-cypionate.html

$$$$
Griseofulvin.cdx
csChFnd80/03062013462D

 24 26  0  0  0  0  0  0  0  0999 V2000
    2.4165    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1728    1.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9957    2.7951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1485    3.9278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6957    1.5827    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.0957    1.5827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7957    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0957    4.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6957    4.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.1485    5.3221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4534    5.3815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5222    6.2783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9981    0.3745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1909    2.7951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  9  5  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  8  1  0  0  0  0
  6 15  1  0  0  0  0
 15 16  1  0  0  0  0
  2 17  1  0  0  0  0
 17 18  1  0  0  0  0
  3 19  1  0  0  0  0
  9 20  2  0  0  0  0
 14 21  1  0  0  0  0
 21 22  1  0  0  0  0
 10 23  1  1  0  0  0
 12 24  2  0  0  0  0
  8  9  1  1  0  0  0
  8  7  1  6  0  0  0
M  END
>  <Mol_ID> (731)
1312

>  <Formula> (731)
C17H17ClO6

>  <MolWeight> (731)
352.76628

>  <Cat> (731)
S4071

>  <Name> (731)
Griseofulvin

>  <Synonyms> (731)
N/A

>  <Target> (731)
Microtubule Associated

>  <Form> (731)
Free Base

>  <CAS> (731)
126-07-8

>  <URL> (731)
http://www.selleckchem.com/products/griseofulvin.html

$$$$
Mefenamic acid.cdx
csChFnd80/03062013462D

 18 19  0  0  0  0  0  0  0  0999 V2000
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  2  7  2  0  0  0  0
  1  8  2  0  0  0  0
  1  9  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 11 16  2  0  0  0  0
 13 17  1  0  0  0  0
 12 18  1  0  0  0  0
 10 11  1  0  0  0  0
  3 10  1  0  0  0  0
M  END
>  <Mol_ID> (732)
1314

>  <Formula> (732)
C15H15NO2

>  <MolWeight> (732)
241.2851

>  <Cat> (732)
S4078

>  <Name> (732)
Mefenamic Acid

>  <Synonyms> (732)
N/A

>  <Target> (732)
COX

>  <Form> (732)
Free Base

>  <CAS> (732)
61-68-7

>  <URL> (732)
http://www.selleckchem.com/products/mefenamic-acid.html

$$$$
Pirarubicin.cdx
csChFnd80/03062013462D

 47 52  0  0  0  0  0  0  0  0999 V2000
    2.4207    6.2927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    4.8927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.2927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    6.9927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    6.9903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    8.3903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2662    9.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662   10.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538   11.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413   10.4903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8413    9.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    9.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911   10.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786   11.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    9.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159   10.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035   11.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3284    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5408    9.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5408   10.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3284   11.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331   11.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2808   10.8255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2943   11.8120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8152   12.5711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    9.7903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    7.6903    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786   12.5854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.9951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035   12.5854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    6.9951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3284    6.9951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1201    6.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  1  0  0  0
  1  8  1  6  0  0  0
  3  9  1  6  0  0  0
  2 10  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 11  1  0  0  0  0
  7 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 17  1  0  0  0  0
 18 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 19  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 25  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 29  1  0  0  0  0
 21 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 35 38  2  0  0  0  0
 21 39  1  1  0  0  0
 17 40  1  6  0  0  0
 26 41  1  0  0  0  0
 23 42  1  0  0  0  0
 30 43  2  0  0  0  0
 27 44  2  0  0  0  0
 31 45  1  0  0  0  0
 45 46  1  0  0  0  0
 11 47  1  1  0  0  0
M  END
>  <Mol_ID> (733)
1317

>  <Formula> (733)
C32H37NO12

>  <MolWeight> (733)
627.63568

>  <Cat> (733)
S1393

>  <Name> (733)
Pirarubicin

>  <Synonyms> (733)
N/A

>  <Target> (733)
Topoisomerase

>  <Form> (733)
Free Base

>  <CAS> (733)
72496-41-4

>  <URL> (733)
http://www.selleckchem.com/products/Pirarubicin.html

$$$$
DYRENIUM (triamterene).cdx
csChFnd80/03062013462D

 19 21  0  0  0  0  0  0  0  0999 V2000
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  4  1  0  0  0  0
  1 11  1  0  0  0  0
  5 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
M  END
>  <Mol_ID> (734)
1324

>  <Formula> (734)
C12H11N7

>  <MolWeight> (734)
253.26264

>  <Cat> (734)
S4080

>  <Name> (734)
Triamterene

>  <Synonyms> (734)
N/A

>  <Target> (734)
Sodium Channel

>  <Form> (734)
Free Base

>  <CAS> (734)
396-01-0

>  <URL> (734)
http://www.selleckchem.com/products/triamterene.html

$$$$
Histamine dihydrochloride.cdx
csChFnd80/03062013462D

 10  8  0  0  0  0  0  0  0  0999 V2000
    5.9466    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7342    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0929    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2256    2.2528    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5217    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4623    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1623    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3093    2.3834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    6.5012    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.5012    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  7  1  0  0  0  0
M  END
>  <Mol_ID> (735)
1331

>  <Formula> (735)
C5H11Cl2N3

>  <MolWeight> (735)
184.06694

>  <Cat> (735)
S4118

>  <Name> (735)
Histamine 2HCl

>  <Synonyms> (735)
N/A

>  <Target> (735)
Histamine Receptor

>  <Form> (735)
Dihydrochloride

>  <CAS> (735)
56-92-8

>  <URL> (735)
https://www.selleckchem.com/products/histamine-2hcl.html

$$$$
sodium phenylbutyrate.cdx
csChFnd80/03062013462D

 13 13  0  0  0  0  0  0  0  0999 V2000
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  1  5  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  6 11  2  0  0  0  0
  4  6  1  0  0  0  0
  1 12  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
>  <Mol_ID> (736)
1334

>  <Formula> (736)
C10H11NaO2

>  <MolWeight> (736)
186.18291

>  <Cat> (736)
S4125

>  <Name> (736)
Sodium Phenylbutyrate

>  <Synonyms> (736)
N/A

>  <Target> (736)
HDAC

>  <Form> (736)
Sodium Salt

>  <CAS> (736)
1716-12-7

>  <URL> (736)
https://www.selleckchem.com/products/sodium-phenylbutyrate.html

$$$$
Sulconazle Nitrate.cdx
csChFnd80/03062013462D

 28 29  0  0  0  0  0  0  0  0999 V2000
    6.2085    9.0221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5779    9.3131    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    8.1007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3411    7.0603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.6297    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.9297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.5297    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6373    4.8297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.4297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.7297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.4297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.5297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7297    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.7297    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.8297    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.5297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.8297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.5297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.8297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.4297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.7297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.4297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.7297    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.9117    0.7000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.6992    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9117    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1241    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  6  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
  8 13  2  0  0  0  0
 11 14  1  0  0  0  0
  9 15  1  0  0  0  0
  7  8  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 18 23  2  0  0  0  0
 16 17  1  0  0  0  0
 21 24  1  0  0  0  0
  7 16  1  0  0  0  0
  5  6  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 25 28  1  0  0  0  0
M  END
>  <Mol_ID> (737)
1335

>  <Formula> (737)
C18H16Cl3N3O3S

>  <MolWeight> (737)
460.76194

>  <Cat> (737)
S4120

>  <Name> (737)
Sulconazole Nitrate

>  <Synonyms> (737)
N/A

>  <Target> (737)
Antifection

>  <Form> (737)
Nitrate

>  <CAS> (737)
82382-23-8

>  <URL> (737)
https://www.selleckchem.com/products/sulconazole-nitrate.html

$$$$
Azithromycin dihydrate.cdx
csChFnd80/03062013462D

 54 54  0  0  0  0  0  0  0  0999 V2000
   13.1061    7.9911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1693    6.9507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8904    6.3813    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4904    6.3813    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2114    6.9507    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   12.6924   11.9273    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3924   10.7149    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.5387    9.3226    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.5598   12.7502    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2746    7.9911    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8301    9.3012    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9883   10.7149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6883   11.9273    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8210   12.7502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1904   13.0413    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1292   14.0292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7328   12.8641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2543   11.8181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1814    5.0118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6177   10.0012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7695    8.4227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6479   12.8641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7382   10.3290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9311    9.1762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9922    5.8181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7540   10.3089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1120    4.6010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3885    5.8181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1904   14.4413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1019    3.6111    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7396    2.2588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7295    1.2688    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.0818    1.6312    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.4442    2.9835    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.4542    3.9734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7965    3.3458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3212    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0718    0.6412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5827    0.4658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3139    1.0575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.2911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.9911    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    7.2911    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    7.9911    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    9.3911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   10.0911    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    9.3911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   11.4911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.2911    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.8911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.8911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.9911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9765   10.2401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0497    8.1181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  1  1  0  0  0  0
  9  6  1  0  0  0  0
 10  5  1  0  0  0  0
 11 10  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15  9  1  0  0  0  0
 12 11  1  0  0  0  0
  9 16  1  6  0  0  0
  6 17  1  1  0  0  0
  7 18  1  6  0  0  0
  3 19  1  6  0  0  0
 11 20  1  6  0  0  0
 11 21  1  1  0  0  0
 13 22  1  1  0  0  0
  7 23  1  1  0  0  0
  8 24  1  1  0  0  0
  2 25  2  0  0  0  0
 24 26  1  0  0  0  0
  4 27  1  1  0  0  0
  5 28  1  0  0  0  0
 15 29  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 30  1  0  0  0  0
 30 27  1  6  0  0  0
 34 36  1  1  0  0  0
 32 37  1  1  0  0  0
 33 38  1  6  0  0  0
 32 39  1  6  0  0  0
 39 40  1  0  0  0  0
 10 41  1  1  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 42  1  0  0  0  0
 42 41  1  1  0  0  0
 46 48  1  1  0  0  0
 44 49  1  1  0  0  0
 43 50  1  6  0  0  0
 49 51  1  0  0  0  0
 49 52  1  0  0  0  0
M  END
>  <Mol_ID> (738)
1341

>  <Formula> (738)
C38H76N2O14

>  <MolWeight> (738)
785.01504

>  <Cat> (738)
S4147

>  <Name> (738)
Azithromycin Dihydrate

>  <Synonyms> (738)
N/A

>  <Target> (738)
Antifection

>  <Form> (738)
Free Base

>  <CAS> (738)
117772-70-0

>  <URL> (738)
http://www.selleckchem.com/products/azithromycin-dihydrate.html

$$$$
Amfenac Sodium£¨monohydrate£©.cdx
csChFnd80/03062013462D

 21 20  0  0  0  0  0  0  0  0999 V2000
    2.4231    2.0984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6350    1.3987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4231    3.5013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2095    1.3937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8474    2.0987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6350    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2090    4.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6350    4.2009    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0776    1.3837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8472    3.5032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2090    5.6052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    2.0990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0755    4.2072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4205    6.3047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    3.5032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4205    7.7042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6322    5.6051    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.7434    5.6385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5609    5.5989    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  7 12  2  0  0  0  0
  7 13  1  0  0  0  0
  9 12  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 17  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
M  END
>  <Mol_ID> (739)
1345

>  <Formula> (739)
C15H14NNaO4

>  <MolWeight> (739)
295.26573

>  <Cat> (739)
S4149

>  <Name> (739)
Amfenac Sodium (monohydrate)

>  <Synonyms> (739)
N/A

>  <Target> (739)
COX

>  <Form> (739)
Free Base

>  <CAS> (739)
61618-27-7

>  <URL> (739)
http://www.selleckchem.com/products/amfenac-sodium-monohydrate.html

$$$$
Benzydamine hydrochloride.cdx
csChFnd80/03062013462D

 24 25  0  0  0  0  0  0  0  0999 V2000
    0.0000    7.4301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.0301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.3301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.0301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.4301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.1301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    5.5975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    6.7301    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    7.8627    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1875    4.2706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1875    9.1896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5521    9.4797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4889    8.4393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8583    8.7303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2909   10.0618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3542   11.1022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9847   10.8111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5521    3.9806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9832    2.6537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3479    2.3636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7790    1.0368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1437    0.7467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8952    5.2864    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  7 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 10 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
M  END
>  <Mol_ID> (740)
1346

>  <Formula> (740)
C19H24ClN3O

>  <MolWeight> (740)
345.86636

>  <Cat> (740)
S4165

>  <Name> (740)
Benzydamine Hydrochloride

>  <Synonyms> (740)
N/A

>  <Target> (740)
Immunology & Inflammation related

>  <Form> (740)
Hydrochloride

>  <CAS> (740)
132-69-4

>  <URL> (740)
http://www.selleckchem.com/products/benzydamine-hcl.html

$$$$
Cetylpyridinium chloride.cdx
csChFnd80/03062013462D

 23 22  0  0  0  0  0  0  0  0999 V2000
    2.4179    2.1744    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.2349    2.8005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4437    0.7131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6304    2.8744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2523    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8313    2.1810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0494    2.8842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2590    2.1859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4728    2.8867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6846    2.1871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8974    2.8873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1096    2.1874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1096    0.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8972    0.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6848    0.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4724    0.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2599    0.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0475    0.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8351    0.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6226    0.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5853    4.1464    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  2  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (741)
1349

>  <Formula> (741)
C21H38ClN

>  <MolWeight> (741)
339.98612

>  <Cat> (741)
S4172

>  <Name> (741)
Cetylpyridinium Chloride

>  <Synonyms> (741)
N/A

>  <Target> (741)
Antifection

>  <Form> (741)
Chloride

>  <CAS> (741)
123-03-5

>  <URL> (741)
http://www.selleckchem.com/products/cetylpyridinium-chloride.html

$$$$
Chlorpropamide.cdx
csChFnd80/03062013462D

 17 17  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.8073    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.5582    1.5949    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1582    4.0198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    3.5073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9582    1.5949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6582    2.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6582    0.3824    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0582    0.3824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7582    1.5949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1582    1.5949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  2  0  0  0  0
  9 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Mol_ID> (742)
1350

>  <Formula> (742)
C10H13ClN2O3S

>  <MolWeight> (742)
276.73982

>  <Cat> (742)
S4166

>  <Name> (742)
Chlorpropamide

>  <Synonyms> (742)
N/A

>  <Target> (742)
Others

>  <Form> (742)
Free Base

>  <CAS> (742)
94-20-2

>  <URL> (742)
http://www.selleckchem.com/products/chlorpropamide.html

$$$$
Chlorquinaldol.cdx
csChFnd80/03062013462D

 14 15  0  0  0  0  0  0  0  0999 V2000
    2.4249    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  1 10  2  0  0  0  0
  5 10  1  0  0  0  0
  9 11  1  0  0  0  0
  2 12  1  0  0  0  0
  8 13  1  0  0  0  0
  6 14  1  0  0  0  0
M  END
>  <Mol_ID> (743)
1351

>  <Formula> (743)
C10H7Cl2NO

>  <MolWeight> (743)
228.07468

>  <Cat> (743)
S4192

>  <Name> (743)
Chlorquinaldol

>  <Synonyms> (743)
N/A

>  <Target> (743)
Antifection

>  <Form> (743)
Free Base

>  <CAS> (743)
72-80-0

>  <URL> (743)
http://www.selleckchem.com/products/chlorquinaldol.html

$$$$
Clofazimine.cdx
csChFnd80/03062013462D

 33 37  0  0  0  0  0  0  0  0999 V2000
    3.6445    5.6266    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8435    6.3195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4320    6.3195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6445    4.2200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8435    7.7055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0424    5.6266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4320    7.7055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    5.6266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4320    3.5201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8435    3.5201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6445    8.4052    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0424    8.4052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2549    6.3195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    8.4052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4320    2.1135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8435    2.1135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2549    7.7055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    5.6266    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.7055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6445    1.4136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    8.4052    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.2200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6445    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    9.8118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    3.5201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2549    3.5201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869   10.5119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2549   10.5119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869   11.9185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2549   11.9185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744   12.6114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744   14.0181    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  2  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 11  1  0  0  0  0
  8 15  2  0  0  0  0
  9 16  1  0  0  0  0
 10 17  2  0  0  0  0
 12 18  2  0  0  0  0
 13 19  2  0  0  0  0
 13 18  1  0  0  0  0
 14 20  2  0  0  0  0
 15 20  1  0  0  0  0
 16 21  2  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 23 26  1  0  0  0  0
 23 27  1  0  0  0  0
 25 28  2  0  0  0  0
 25 29  1  0  0  0  0
 28 30  1  0  0  0  0
 29 31  2  0  0  0  0
 30 32  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
M  END
>  <Mol_ID> (744)
1356

>  <Formula> (744)
C27H22Cl2N4

>  <MolWeight> (744)
473.39638

>  <Cat> (744)
S4107

>  <Name> (744)
Clofazimine

>  <Synonyms> (744)
N/A

>  <Target> (744)
Phospholipase (e.g. PLA)

>  <Form> (744)
Free Base

>  <CAS> (744)
2030-63-9

>  <URL> (744)
http://www.selleckchem.com/products/clofazimine.html

$$$$
Coumarin.cdx
csChFnd80/03062013462D

 11 12  0  0  0  0  0  0  0  0999 V2000
    3.6372    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  1 11  1  0  0  0  0
  6 11  2  0  0  0  0
M  END
>  <Mol_ID> (745)
1360

>  <Formula> (745)
C9H6O2

>  <MolWeight> (745)
146.14274

>  <Cat> (745)
S4170

>  <Name> (745)
Coumarin

>  <Synonyms> (745)
N/A

>  <Target> (745)
PARP

>  <Form> (745)
Free Base

>  <CAS> (745)
91-64-5

>  <URL> (745)
http://www.selleckchem.com/products/coumarin.html

$$$$
Cyromazine.cdx
csChFnd80/03062013462D

 12 13  0  0  0  0  0  0  0  0999 V2000
    1.3958    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3958    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6082    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8207    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8207    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6082    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6082    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1876    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0289    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    6.1051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  2  9  1  0  0  0  0
  4 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  8  1  0  0  0  0
M  END
>  <Mol_ID> (746)
1362

>  <Formula> (746)
C6H10N6

>  <MolWeight> (746)
166.1838

>  <Cat> (746)
S4167

>  <Name> (746)
Cyromazine

>  <Synonyms> (746)
N/A

>  <Target> (746)
Antifection

>  <Form> (746)
Free base

>  <CAS> (746)
66215-27-8

>  <URL> (746)
http://www.selleckchem.com/products/cyromazine.html

$$$$
nifuroxazide.cdx
csChFnd80/03062013462D

 20 21  0  0  0  0  0  0  0  0999 V2000
    2.4032    3.6075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4032    2.2075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7347    1.7749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5576    2.9075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7347    4.0402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2745    1.3875    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9550    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.4204    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9527    2.9075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6503    1.6993    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0454    1.6993    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7430    2.9075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1382    2.9075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0454    4.1158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8382    1.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2382    1.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9382    2.9075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2382    4.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8382    4.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3333    2.9075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  1  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  4  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 13  1  0  0  0  0
 17 20  1  0  0  0  0
M  END
>  <Mol_ID> (747)
1369

>  <Formula> (747)
C12H9N3O5

>  <MolWeight> (747)
275.21696

>  <Cat> (747)
S4182

>  <Name> (747)
Nifuroxazide

>  <Synonyms> (747)
N/A

>  <Target> (747)
STAT

>  <Form> (747)
Free Base

>  <CAS> (747)
965-52-6

>  <URL> (747)
http://www.selleckchem.com/products/nifuroxazide.html

$$$$
penfluridol.cdx
csChFnd80/03062013462D

 36 39  0  0  0  0  0  0  0  0999 V2000
    4.2106    7.2747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6363    7.2747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5273    8.4727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5273    6.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3050    8.4727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3050    6.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2540    8.5829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1090    8.4727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1090    6.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7379    8.4727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7379    6.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4256    7.2747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3889    9.7143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4138    7.2747    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.2747    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.6393   10.9563    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.1543    8.9649    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.6307   10.4273    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.8321    7.2747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5449    6.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9337    6.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6465    4.8794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0352    4.8794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9337    3.6449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7480    3.6449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7480    6.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6465    2.4398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5449    3.6449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1369    3.6449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1369    6.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9337    1.2345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8321    2.4398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8572    4.8794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5449    1.2345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2387    4.8794    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.7955    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  8 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 12  1  0  0  0  0
 10 14  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
 14 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  2  0  0  0  0
 23 26  1  0  0  0  0
 24 27  1  0  0  0  0
 24 28  2  0  0  0  0
 25 29  1  0  0  0  0
 26 30  2  0  0  0  0
 27 31  2  0  0  0  0
 28 32  1  0  0  0  0
 29 33  2  0  0  0  0
 30 33  1  0  0  0  0
 31 34  1  0  0  0  0
 32 34  2  0  0  0  0
 33 35  1  0  0  0  0
 34 36  1  0  0  0  0
M  END
>  <Mol_ID> (748)
1371

>  <Formula> (748)
C28H27ClF5NO

>  <MolWeight> (748)
523.965096

>  <Cat> (748)
S4151

>  <Name> (748)
Penfluridol

>  <Synonyms> (748)
TLP-607

>  <Target> (748)
Dopamine Receptor

>  <Form> (748)
Free Base

>  <CAS> (748)
26864-56-2

>  <URL> (748)
http://www.selleckchem.com/products/penfluridol.html

$$$$
triclabendazole.cdx
csChFnd80/03062013462D

 21 23  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3976    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8059    1.6625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6288    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8059    3.9278    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0239    2.7951    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.7215    4.0034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1927    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3 10  1  0  0  0  0
  8 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15  8  1  0  0  0  0
 12 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 13  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 15 21  1  0  0  0  0
M  END
>  <Mol_ID> (749)
1376

>  <Formula> (749)
C14H9Cl3N2OS

>  <MolWeight> (749)
359.65806

>  <Cat> (749)
S4114

>  <Name> (749)
Triclabendazole

>  <Synonyms> (749)
N/A

>  <Target> (749)
Microtubule Associated

>  <Form> (749)
Free Base

>  <CAS> (749)
68786-66-3

>  <URL> (749)
http://www.selleckchem.com/products/triclabendazole.html

$$$$
Uracil.cdx
csChFnd80/03062013462D

  8  8  0  0  0  0  0  0  0  0999 V2000
    2.4267    2.0984    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2161    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4244    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0018    2.1016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2161    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2115    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6326    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  6  8  1  0  0  0  0
M  END
>  <Mol_ID> (750)
1378

>  <Formula> (750)
C4H4N2O2

>  <MolWeight> (750)
112.08676

>  <Cat> (750)
S4177

>  <Name> (750)
Uracil

>  <Synonyms> (750)
N/A

>  <Target> (750)
Others

>  <Form> (750)
Free Base

>  <CAS> (750)
66-22-8

>  <URL> (750)
http://www.selleckchem.com/products/uracil.html

$$$$
Primaquine diphosphate.cdx
csChFnd80/03062013462D

 29 28  0  0  0  0  0  0  0  0999 V2000
    4.8287    6.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8287    5.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    4.8125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    5.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    6.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    7.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    4.8125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    5.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    6.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    7.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    3.4174    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6205    7.6101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6205    9.0052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8329    2.7198    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6247    3.4174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8329    1.3247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.7198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.4174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7198    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.7182    5.5563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1182    5.5563    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   17.5182    5.5563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1182    6.9563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1182    4.1563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5724    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9724    1.4000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   17.3724    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9724    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9724    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  3 11  1  0  0  0  0
  1 12  1  0  0  0  0
 12 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 21 24  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 26 29  1  0  0  0  0
M  END
>  <Mol_ID> (751)
1379

>  <Formula> (751)
C15H27N3O9P2

>  <MolWeight> (751)
455.337102

>  <Cat> (751)
S4237

>  <Name> (751)
Primaquine Diphosphate

>  <Synonyms> (751)
N/A

>  <Target> (751)
Antifection

>  <Form> (751)
Diphosphate

>  <CAS> (751)
63-45-6

>  <URL> (751)
http://www.selleckchem.com/products/primaquine-diphosphate.html

$$$$
4SC-201(resminostat,BYK408740).cdx
csChFnd80/03062013462D

 24 25  0  0  0  0  0  0  0  0999 V2000
    2.4207    9.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    7.7971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    7.0971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    7.7971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    9.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    9.8971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    9.8947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    9.1947    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    7.7995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    9.8922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0995    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6995    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.7995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0798    4.8766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    3.5451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    3.5451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3451    4.8766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7325    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1325    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8300    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2252    1.2082    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1325    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9228    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  2  0  0  0  0
 12 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 12  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  1  0  0  0  0
M  END
>  <Mol_ID> (752)
1380

>  <Formula> (752)
C16H19N3O4S

>  <MolWeight> (752)
349.40476

>  <Cat> (752)
S2693

>  <Name> (752)
Resminostat (RAS2410)

>  <Synonyms> (752)
4SC-201, BYK408740

>  <Target> (752)
HDAC

>  <Form> (752)
Free Base

>  <CAS> (752)
864814-88-0

>  <URL> (752)
http://www.selleckchem.com/products/resminostat-ras2410.html

$$$$
Azaguanine-8.cdx
csChFnd80/03062013462D

 11 12  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    1.6625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    2.7951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    3.9278    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  1 10  1  0  0  0  0
  3 11  2  0  0  0  0
M  END
>  <Mol_ID> (753)
1382

>  <Formula> (753)
C4H4N6O

>  <MolWeight> (753)
152.11416

>  <Cat> (753)
S4194

>  <Name> (753)
Azaguanine-8

>  <Synonyms> (753)
N/A

>  <Target> (753)
Others

>  <Form> (753)
Free Base

>  <CAS> (753)
134-58-7

>  <URL> (753)
http://www.selleckchem.com/products/azaguanine-8.html

$$$$
Bergapten.cdx
csChFnd80/03062013462D

 16 18  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3894    0.2674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2123    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3894    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  9  1  0  0  0  0
 10 14  1  0  0  0  0
 14 15  1  0  0  0  0
  2 16  2  0  0  0  0
M  END
>  <Mol_ID> (754)
1384

>  <Formula> (754)
C12H8O4

>  <MolWeight> (754)
216.18952

>  <Cat> (754)
S4239

>  <Name> (754)
Bergapten

>  <Synonyms> (754)
N/A

>  <Target> (754)
DNA/RNA Synthesis

>  <Form> (754)
Free Base

>  <CAS> (754)
484-20-8

>  <URL> (754)
http://www.selleckchem.com/products/bergapten.html

$$$$
Broxyquinoline.cdx
csChFnd80/03062013462D

 13 14  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.5903    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3976    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  6 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3 13  1  0  0  0  0
M  END
>  <Mol_ID> (755)
1385

>  <Formula> (755)
C9H5Br2NO

>  <MolWeight> (755)
302.9501

>  <Cat> (755)
S4195

>  <Name> (755)
Broxyquinoline

>  <Synonyms> (755)
N/A

>  <Target> (755)
Antifection

>  <Form> (755)
Free Base

>  <CAS> (755)
521-74-4

>  <URL> (755)
http://www.selleckchem.com/products/broxyquinoline.html

$$$$
Cepharanthine.cdx
csChFnd80/03062013462D

 47 54  0  0  0  0  0  0  0  0999 V2000
    6.4205    9.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4205    7.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6329    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8453    7.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8453    9.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6329    9.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0578    6.9927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.2702    7.6927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2702    9.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0578    9.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0578    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2702    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2702    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0578    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2702    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4827    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4827    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8453    6.2927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2122    6.9951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2122    9.7903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0040    9.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4784    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8496    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2702    0.6976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0620    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6413    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6413    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4289    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2165    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2165    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4289    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0082    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    4.1927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1000    5.4051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    5.4051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.9803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.9803    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    2.9803    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7976    1.7720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    6.6176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    7.8300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    7.8300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.6176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5326    9.1615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    9.9844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2674    9.1615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
  7 18  1  1  0  0  0
  7 13  1  6  0  0  0
  2 19  1  0  0  0  0
  1 20  1  0  0  0  0
 20 21  1  0  0  0  0
  8 22  1  0  0  0  0
 14 23  1  0  0  0  0
 15 24  1  0  0  0  0
 24 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 26  1  0  0  0  0
 29 32  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 33  1  0  0  0  0
 33 39  1  1  0  0  0
 38 40  1  0  0  0  0
 34 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 35  1  0  0  0  0
 42 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 43  1  0  0  0  0
 41 19  1  0  0  0  0
 33 32  1  6  0  0  0
M  END
>  <Mol_ID> (756)
1386

>  <Formula> (756)
C37H38N2O6

>  <MolWeight> (756)
606.70742

>  <Cat> (756)
S4238

>  <Name> (756)
Cepharanthine

>  <Synonyms> (756)
N/A

>  <Target> (756)
TNF-alpha

>  <Form> (756)
Free Base

>  <CAS> (756)
481-49-2

>  <URL> (756)
http://www.selleckchem.com/products/cepharanthine.html

$$$$
Deoxycorticosterone acetate.cdx
csChFnd80/03062013462D

 30 33  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4162    5.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0330    5.9595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3977    6.2495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0995    6.9963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3312    5.2128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6958    5.5028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1270    6.8297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6294    4.4660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
  5 19  1  1  0  0  0
  9 20  1  1  0  0  0
 12 21  1  1  0  0  0
 17 22  1  1  0  0  0
 10 23  1  6  0  0  0
 11 24  1  6  0  0  0
 22 25  1  0  0  0  0
 22 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
M  END
>  <Mol_ID> (757)
1387

>  <Formula> (757)
C23H32O4

>  <MolWeight> (757)
372.49778

>  <Cat> (757)
S4243

>  <Name> (757)
Deoxycorticosterone acetate

>  <Synonyms> (757)
N/A

>  <Target> (757)
Adrenergic Receptor

>  <Form> (757)
Free Base

>  <CAS> (757)
56-47-3

>  <URL> (757)
http://www.selleckchem.com/products/deoxycorticosterone-acetate.html

$$$$
dirithromycin.cdx
csChFnd80/03062013462D

 60 63  0  0  0  0  0  0  0  0999 V2000
    2.4165    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6289    1.3951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8413    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8413    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2082    1.3976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4702    1.3951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6826    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2578    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6826    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    5.5951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8951    1.3951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1075    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6826    7.6951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3200    5.5951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3200    1.3951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5324    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.5324    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3200    4.1951    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   15.7448    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9573    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9573    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1697    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1697    5.5951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1702    0.1827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7702    0.1827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    6.2951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4702    6.9951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    8.3951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2578    9.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0453    8.3951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0453    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    5.5951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    6.2951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1075    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0200    6.8076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6676    5.2341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    3.4951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8993    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    0.6951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    9.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578   10.4903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6830    9.7474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6453    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3354   10.1085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3200    2.7951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3779    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  1  0  0  0
  4  8  1  1  0  0  0
  6  9  1  1  0  0  0
  3 10  1  6  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 16 17  1  0  0  0  0
 17 13  1  0  0  0  0
 18 19  1  0  0  0  0
 19 16  1  0  0  0  0
 15 20  1  0  0  0  0
 20 21  1  0  0  0  0
 22 18  2  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 23 27  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 13  8  1  6  0  0  0
 14 33  1  0  0  0  0
 14 34  1  6  0  0  0
 17 35  1  1  0  0  0
 16 36  1  1  0  0  0
 19 37  1  1  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 38  1  0  0  0  0
 18 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 23  1  0  0  0  0
 45 46  1  6  0  0  0
 46 47  1  0  0  0  0
 23 48  1  1  0  0  0
 23 49  1  0  0  0  0
 27 50  1  0  0  0  0
 50 21  1  0  0  0  0
 50 51  1  6  0  0  0
 20 52  1  6  0  0  0
 25 28  1  6  0  0  0
 21 53  1  6  0  0  0
 40 54  1  6  0  0  0
 41 55  1  1  0  0  0
 42 56  1  1  0  0  0
 42 57  1  0  0  0  0
 56 58  1  0  0  0  0
 38 36  1  1  0  0  0
 27 59  1  0  0  0  0
 32 60  1  0  0  0  0
M  END
>  <Mol_ID> (758)
1388

>  <Formula> (758)
C42H78N2O14

>  <MolWeight> (758)
835.07372

>  <Cat> (758)
S4213

>  <Name> (758)
Dirithromycin

>  <Synonyms> (758)
N/A

>  <Target> (758)
Antifection

>  <Form> (758)
Free Base

>  <CAS> (758)
62013-04-1

>  <URL> (758)
http://www.selleckchem.com/products/dirithromycin.html

$$$$
domiphen bromide.cdx
csChFnd80/03062013462D

 25 24  0  0  0  0  0  0  0  0999 V2000
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4913    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7037    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9161    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1286    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3410    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5534    0.7024    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   15.7659    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6535    1.7749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4533    1.7749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9783    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1907    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4032    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6198    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8365    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8365    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6198    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4032    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5722    3.4537    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 19  1  0  0  0  0
M  END
>  <Mol_ID> (759)
1389

>  <Formula> (759)
C22H40BrNO

>  <MolWeight> (759)
414.4631

>  <Cat> (759)
S4186

>  <Name> (759)
Domiphen Bromide

>  <Synonyms> (759)
N/A

>  <Target> (759)
Others

>  <Form> (759)
Free Base

>  <CAS> (759)
538-71-6

>  <URL> (759)
http://www.selleckchem.com/products/domiphen-bromide.html

$$$$
Ethacridine lactate monohydrate.cdx
csChFnd80/03062013462D

 26 26  0  0  0  0  0  0  0  0999 V2000
    1.2082   12.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082   11.5354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207   10.8354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331   11.5354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331   12.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207   13.6354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455   10.8354    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580   11.5354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580   12.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455   13.6354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704   10.8354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828   11.5354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828   12.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704   13.6354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455   15.0306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.8379    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911   13.6330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993   12.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075   13.6330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2957    4.5063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5081    5.2063    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.7163    4.5087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5081    6.6014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9246    5.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7163    3.1135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6451    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 10 15  1  0  0  0  0
  2 16  1  0  0  0  0
 13 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  2  0  0  0  0
M  END
>  <Mol_ID> (760)
1391

>  <Formula> (760)
C18H23N3O5

>  <MolWeight> (760)
361.39232

>  <Cat> (760)
S4196

>  <Name> (760)
Ethacridine lactate monohydrate

>  <Synonyms> (760)
N/A

>  <Target> (760)
Antifection

>  <Form> (760)
Lactate

>  <CAS> (760)
6402-23-9

>  <URL> (760)
http://www.selleckchem.com/products/ethacridine-lactate-monohydrate.html

$$$$
Florfenicol.cdx
csChFnd80/03062013462D

 21 21  0  0  0  0  0  0  0  0999 V2000
    2.4249    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2049    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2831    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4955    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    2.1000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    4.2000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    2.9924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    5.4173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 16 17  1  0  0  0  0
  9 16  1  1  0  0  0
  8 18  1  6  0  0  0
  7 19  1  0  0  0  0
  7 20  2  0  0  0  0
  7 21  2  0  0  0  0
M  END
>  <Mol_ID> (761)
1392

>  <Formula> (761)
C12H14Cl2FNO4S

>  <MolWeight> (761)
358.2132632

>  <Cat> (761)
S4201

>  <Name> (761)
Florfenicol

>  <Synonyms> (761)
N/A

>  <Target> (761)
Antifection

>  <Form> (761)
Free Base

>  <CAS> (761)
73231-34-2

>  <URL> (761)
http://www.selleckchem.com/products/florfenicol.html

$$$$
teriflunomide.cdx
csChFnd80/03062013462D

 19 19  0  0  0  0  0  0  0  0999 V2000
    6.0622    3.3173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    1.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    3.3173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    4.0197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.0173    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    0.5124    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.0079    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.4079    2.4249    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.3173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.9173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.3173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.9173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.4173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.8173    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  3  0  0  0  0
M  END
>  <Mol_ID> (762)
1398

>  <Formula> (762)
C12H9F3N2O2

>  <MolWeight> (762)
270.2072696

>  <Cat> (762)
S4169

>  <Name> (762)
Teriflunomide

>  <Synonyms> (762)
N/A

>  <Target> (762)
Dehydrogenase,Immunology & Inflammation

>  <Form> (762)
Free Base

>  <CAS> (762)
108605-62-5

>  <URL> (762)
http://www.selleckchem.com/products/teriflunomide.html

$$$$
Valnemulin HCl.cdx
csChFnd80/03062013462D

 41 42  0  0  0  0  0  0  0  0999 V2000
    2.1619    3.6917    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1619    2.2868    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1553    1.2934    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5602    1.2934    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5536    2.2868    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5536    3.6917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5602    4.6851    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1553    4.6851    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8258    4.1258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.9893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8258    1.8527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3931    5.4573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6195    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0959    5.9785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5189    6.0421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4839    6.1613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3845    5.0894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9909    7.4662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7631    5.3334    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.2411    6.6493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3405    7.7211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6197    6.8932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6047    8.0063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5202    5.8214    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.8988    6.0654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7994    4.9935    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3768    7.3812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1780    5.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0786    4.1656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6560    6.5533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3214    3.6776    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0959    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9106    2.6504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2536    1.0744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9005    1.6605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1619    5.6785    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1619    4.2736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6261    6.9719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1685    3.2802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5668    3.6917    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8913    0.6624    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  1  1  0  0  0  0
  1  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11  2  1  0  0  0  0
  9 12  2  0  0  0  0
  3 13  1  6  0  0  0
  7 14  1  6  0  0  0
  8 15  1  6  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 26 31  1  1  0  0  0
  4 32  1  1  0  0  0
  5 33  1  1  0  0  0
  5 34  1  0  0  0  0
 33 35  2  0  0  0  0
  8 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  1  0  0  0
  2 39  1  1  0  0  0
 39 37  1  0  0  0  0
  1 40  1  6  0  0  0
M  END
>  <Mol_ID> (763)
1399

>  <Formula> (763)
C31H53ClN2O5S

>  <MolWeight> (763)
601.28092

>  <Cat> (763)
S4216

>  <Name> (763)
Valnemulin HCl

>  <Synonyms> (763)
N/A

>  <Target> (763)
Antifection

>  <Form> (763)
Hydrochloride

>  <CAS> (763)
133868-46-9

>  <URL> (763)
http://www.selleckchem.com/products/valnemulin-hcl.html

$$$$
b-AP15.cdx
csChFnd80/03062013462D

 31 33  0  0  0  0  0  0  0  0999 V2000
    2.4249    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    3.5000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   15.7617    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    4.2000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  2  9  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16  8  1  0  0  0  0
 15 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 18  1  0  0  0  0
 13 24  1  0  0  0  0
 16 25  2  0  0  0  0
 24 26  1  0  0  0  0
 24 27  2  0  0  0  0
 26 28  2  0  0  0  0
 21 29  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
M  END
>  <Mol_ID> (764)
1400

>  <Formula> (764)
C22H17N3O6

>  <MolWeight> (764)
419.38688

>  <Cat> (764)
S4920

>  <Name> (764)
b-AP15

>  <Synonyms> (764)
N/A

>  <Target> (764)
DUB

>  <Form> (764)
Free Base

>  <CAS> (764)
1009817-63-3

>  <URL> (764)
http://www.selleckchem.com/products/b-ap15.html

$$$$
Difluprednate.cdx
csChFnd80/03062013462D

 38 41  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4206    1.4146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6457    3.5073    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4375    4.2146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2208    3.5219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8454    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0621    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0705    3.4927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8623    4.1999    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2871    4.1999    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2871    5.5999    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0705    6.3072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8623    5.5999    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6186    3.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4415    4.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6186    6.0325    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6085    7.0225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9561    6.6614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2475    8.3701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9461    7.6514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2937    7.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2802    8.2768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6548    5.9427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2562    7.3848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0438    8.0848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0438    9.4800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8356    7.3873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6274    8.0848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6274    9.4848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2871    6.9999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6520    6.2939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6541    4.9024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8623    2.7999    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2871    2.7999    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8454    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0705    4.8927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  4  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 12 31  1  1  0  0  0
 14 32  1  1  0  0  0
  4 33  1  1  0  0  0
 10 34  1  6  0  0  0
 11 35  1  6  0  0  0
  7 36  1  6  0  0  0
  1 37  2  0  0  0  0
 17 18  1  1  0  0  0
 17 25  1  6  0  0  0
  9 38  1  1  0  0  0
M  END
>  <Mol_ID> (765)
1402

>  <Formula> (765)
C27H34F2O7

>  <MolWeight> (765)
508.5514664

>  <Cat> (765)
S4095

>  <Name> (765)
Difluprednate

>  <Synonyms> (765)
N/A

>  <Target> (765)
Others

>  <Form> (765)
Free Base

>  <CAS> (765)
23674-86-4

>  <URL> (765)
http://www.selleckchem.com/products/difluprednate.html

$$$$
Eprosartan mesylate.cdx
csChFnd80/03062013462D

 35 36  0  0  0  0  0  0  0  0999 V2000
    2.9058    7.8367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9058    6.4318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1225    5.7294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3392    6.4318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3392    7.8367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1225    8.5391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6934    5.7318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5516    8.5367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7640    7.8367    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9057    6.4383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2799    6.1463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9859    7.3586    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0423    8.4069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8638    5.5032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1527    4.1334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0618    3.2558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4581    3.6275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7564    3.7617    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2764    1.8724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6726    2.2440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9212    1.5994    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.6981    0.2153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3098    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6761    1.2538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3325    9.7765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6638   10.2099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9540   11.5795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2853   12.0129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4810    6.4318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6934    4.3318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.5220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.2220    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    2.4344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    0.0096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.9220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  9  1  0  0  0  0
 10 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  2  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 20  2  0  0  0  0
 13 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
  7 29  2  0  0  0  0
  7 30  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  2  0  0  0  0
 32 35  1  0  0  0  0
M  END
>  <Mol_ID> (766)
1405

>  <Formula> (766)
C24H28N2O7S2

>  <MolWeight> (766)
520.61832

>  <Cat> (766)
S4102

>  <Name> (766)
Eprosartan Mesylate

>  <Synonyms> (766)
N/A

>  <Target> (766)
RAAS

>  <Form> (766)
Mesylate

>  <CAS> (766)
144143-96-4 

>  <URL> (766)
http://www.selleckchem.com/products/eprosartan-mesylate.html

$$$$
flumethasone.cdx
csChFnd80/03062013462D

 31 34  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    5.5951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.5951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6019    3.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    4.8951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6019    6.0278    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0330    7.3546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0995    8.3914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3977    7.6447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5306    9.7183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4162    6.9826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.8903    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9798    6.2460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.7951    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.7951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8199    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
 12 23  1  1  0  0  0
 14 24  1  1  0  0  0
  5 25  1  1  0  0  0
  9 26  1  1  0  0  0
 17 27  1  6  0  0  0
  7 28  1  6  0  0  0
 10 29  1  6  0  0  0
 11 30  1  6  0  0  0
 16 31  1  6  0  0  0
 17 19  1  1  0  0  0
M  END
>  <Mol_ID> (767)
1408

>  <Formula> (767)
C22H28F2O5

>  <MolWeight> (767)
410.4515264

>  <Cat> (767)
S4088

>  <Name> (767)
Flumethasone

>  <Synonyms> (767)
N/A

>  <Target> (767)
Glucocorticoid Receptor

>  <Form> (767)
Free Base

>  <CAS> (767)
2135-17-3

>  <URL> (767)
http://www.selleckchem.com/products/flumethasone.html

$$$$
Halcinonide.cdx
csChFnd80/03062013462D

 33 37  0  0  0  0  0  0  0  0999 V2000
    1.2047    2.0955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2047    0.6955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4093    0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6223    0.7004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6321    2.1103    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4236    2.8023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8133    0.0128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9663    0.6785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9455    1.9838    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7769    2.7939    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3120    2.6468    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2643    4.0515    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0659    4.7433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8131    4.1131    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5505    2.1552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4369    3.2402    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6692    4.4339    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6320    5.5116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9998    6.1138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8615    7.2059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6232    6.3140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2008    5.4411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9857    1.0602    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4881    4.1154    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.9928    0.9715    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2375    4.3007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8295    5.0968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1083    7.6063    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.8060    3.5600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9339    4.9645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3390    6.2953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2991    4.6975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
 17 18  1  6  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 12 22  1  1  0  0  0
  9 23  1  1  0  0  0
 10 24  1  6  0  0  0
 11 25  1  6  0  0  0
  2 26  2  0  0  0  0
  5 27  1  1  0  0  0
 14 28  1  1  0  0  0
 19 17  1  0  0  0  0
 21 29  1  0  0  0  0
 16 30  1  6  0  0  0
 18 31  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
M  END
>  <Mol_ID> (768)
1409

>  <Formula> (768)
C24H32ClFO5

>  <MolWeight> (768)
454.9592832

>  <Cat> (768)
S4098

>  <Name> (768)
Halcinonide

>  <Synonyms> (768)
N/A

>  <Target> (768)
Immunology & Inflammation related

>  <Form> (768)
Free Base

>  <CAS> (768)
3093-35-4

>  <URL> (768)
http://www.selleckchem.com/products/halcinonide.html

$$$$
halobetasol propionate .cdx
csChFnd80/03062013462D

 35 38  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    5.5951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.5951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6019    3.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    4.8951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6019    6.0278    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0330    7.3546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0995    8.3914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3977    7.6447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5306    9.7183    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.4162    6.9826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8199    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.8903    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9798    6.2460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.7951    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.7951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3798    6.2460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0774    5.0378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0774    7.4542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4726    7.4542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
 12 23  1  1  0  0  0
 16 24  1  1  0  0  0
 14 25  1  1  0  0  0
  5 26  1  1  0  0  0
  9 27  1  1  0  0  0
 17 28  1  6  0  0  0
  7 29  1  6  0  0  0
 10 30  1  6  0  0  0
 11 31  1  6  0  0  0
 28 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
M  END
>  <Mol_ID> (769)
1410

>  <Formula> (769)
C25H31ClF2O5

>  <MolWeight> (769)
484.9604464

>  <Cat> (769)
S4089

>  <Name> (769)
Halobetasol Propionate

>  <Synonyms> (769)
N/A

>  <Target> (769)
Phospholipase (e.g. PLA)

>  <Form> (769)
Free Base

>  <CAS> (769)
66852-54-8

>  <URL> (769)
http://www.selleckchem.com/products/halobetasol-propionate.html

$$$$
MDBN.cdx
csChFnd80/03062013462D

 14 15  0  0  0  0  0  0  0  0999 V2000
    2.1544    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    2.5326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    0.2674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    2.8000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    8.2166    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4290    2.1000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  2  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
M  END
>  <Mol_ID> (770)
1415

>  <Formula> (770)
C9H7NO4

>  <MolWeight> (770)
193.15618

>  <Cat> (770)
S4921

>  <Name> (770)
MNS (3,4-Methylenedioxy-¦Â-nitrostyrene)

>  <Synonyms> (770)
N/A

>  <Target> (770)
Tyrosinase,p97,Syk,Src

>  <Form> (770)
Free Base

>  <CAS> (770)
1485-00-3

>  <URL> (770)
http://www.selleckchem.com/products/mdbn.html

$$$$
Benzethonium chloride.cdx
csChFnd80/03062013462D

 31 31  0  0  0  0  0  0  0  0999 V2000
    4.4487    5.0636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487    3.6587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6654    2.9562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8820    3.6587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8820    5.0636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6654    5.7660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2363    2.9587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8576    2.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1362    1.8862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7575    4.2742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3787    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3787    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7575    1.1569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.1569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0945    5.7636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3069    5.0636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5193    5.7636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7318    5.0636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9442    5.7636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1566    5.0636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3691    5.7636    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   16.5815    5.0636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4692    6.8360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2690    6.8360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7940    5.7636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0106    5.0611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2273    5.7636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2273    7.1684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0106    7.8709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7940    7.1684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5114    1.8148    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
  5 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 25  1  0  0  0  0
M  END
>  <Mol_ID> (771)
1421

>  <Formula> (771)
C27H42ClNO2

>  <MolWeight> (771)
448.08088

>  <Cat> (771)
S4162

>  <Name> (771)
Benzethonium chloride

>  <Synonyms> (771)
N/A

>  <Target> (771)
AChR

>  <Form> (771)
Chloride

>  <CAS> (771)
121-54-0

>  <URL> (771)
http://www.selleckchem.com/products/benzethonium-chloride.html

$$$$
Chromocarb.cdx
csChFnd80/03062013462D

 14 15  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.3927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.5879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
 10 11  2  0  0  0  0
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
M  END
>  <Mol_ID> (772)
1428

>  <Formula> (772)
C10H6O4

>  <MolWeight> (772)
190.15224

>  <Cat> (772)
S4208

>  <Name> (772)
Chromocarb

>  <Synonyms> (772)
N/A

>  <Target> (772)
Others

>  <Form> (772)
Free Base

>  <CAS> (772)
4940-39-0

>  <URL> (772)
http://www.selleckchem.com/products/chromocarb.html

$$$$
Cysteamine HCl.cdx
csChFnd80/03062013462D

  5  3  0  0  0  0  0  0  0  0999 V2000
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    0.0024    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5143    0.6732    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  1  4  1  0  0  0  0
M  END
>  <Mol_ID> (773)
1430

>  <Formula> (773)
C2H8ClNS

>  <MolWeight> (773)
113.60962

>  <Cat> (773)
S4206

>  <Name> (773)
Cysteamine HCl

>  <Synonyms> (773)
N/A

>  <Target> (773)
Others

>  <Form> (773)
Hydrochloride

>  <CAS> (773)
156-57-0

>  <URL> (773)
http://www.selleckchem.com/products/cysteamine-hcl.html

$$$$
Erythritol.cdx
csChFnd80/03062013462D

  8  7  0  0  0  0  0  0  0  0999 V2000
    3.6928    1.8613    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3969    1.3934    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7733    0.9862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9283    3.2414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3164    2.2720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1612    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0931    1.4742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  7  1  0  0  0  0
  5  8  1  0  0  0  0
M  END
>  <Mol_ID> (774)
1432

>  <Formula> (774)
C4H10O4

>  <MolWeight> (774)
122.1198

>  <Cat> (774)
S4224

>  <Name> (774)
Erythritol

>  <Synonyms> (774)
N/A

>  <Target> (774)
Others

>  <Form> (774)
Free Base

>  <CAS> (774)
149-32-6

>  <URL> (774)
http://www.selleckchem.com/products/erythritol.html

$$$$
mevastatin.cdx
csChFnd80/03062013462D

 29 31  0  0  0  0  0  0  0  0999 V2000
    9.7009    8.4028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7009    7.0059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4803    9.1013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4803    6.3003    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2739    8.4028    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9073    9.1013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2739    7.0059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4803    4.8962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0604    9.1013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0604    2.1023    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8539    2.8008    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6405    4.8962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0604    0.6985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8539    4.1978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2739    2.8008    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2739    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4803    0.6985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2739    4.1978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4803    2.1023    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6405    6.3003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8539    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4198    4.1978    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6405    2.1023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6405    0.6985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7009    2.8008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2134    4.8962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4198    2.8008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0604    3.4993    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  6  1  2  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  8  1  6  0  0  0
  7  4  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  1  0  0  0
 18  8  1  0  0  0  0
 11 10  1  0  0  0  0
 13 10  1  0  0  0  0
 15 10  1  0  0  0  0
 10 29  1  1  0  0  0
 11 14  1  6  0  0  0
 23 11  1  0  0  0  0
 12 14  1  0  0  0  0
 20 12  2  0  0  0  0
 22 12  1  0  0  0  0
 16 13  1  0  0  0  0
 21 13  2  0  0  0  0
 15 18  1  1  0  0  0
 19 15  1  0  0  0  0
 16 17  2  0  0  0  0
 17 19  1  0  0  0  0
 19 25  1  1  0  0  0
 24 21  1  0  0  0  0
 26 22  1  0  0  0  0
 22 27  1  1  0  0  0
 23 24  1  0  0  0  0
 28 26  1  0  0  0  0
M  END
>  <Mol_ID> (775)
1437

>  <Formula> (775)
C23H34O5

>  <MolWeight> (775)
390.51306

>  <Cat> (775)
S4223

>  <Name> (775)
Mevastatin

>  <Synonyms> (775)
N/A

>  <Target> (775)
HMG-CoA Reductase

>  <Form> (775)
Free Base

>  <CAS> (775)
73573-88-3

>  <URL> (775)
http://www.selleckchem.com/products/mevastatin.html

$$$$
Mexiletine Hydrochloride.cdx
csChFnd80/03062013462D

 14 13  0  0  0  0  0  0  0  0999 V2000
    2.4411    2.0710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1839    2.7534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4411    0.6826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6635    2.7534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1647    4.1610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1839    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6635    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8822    1.9975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0855    2.7534    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.2848    2.0710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0855    4.0491    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3402    3.8641    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  7 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
M  END
>  <Mol_ID> (776)
1438

>  <Formula> (776)
C11H18ClNO

>  <MolWeight> (776)
215.71972

>  <Cat> (776)
S4225

>  <Name> (776)
Mexiletine HCl

>  <Synonyms> (776)
N/A

>  <Target> (776)
Sodium Channel

>  <Form> (776)
Hydrochloride

>  <CAS> (776)
1267397

>  <URL> (776)
http://www.selleckchem.com/products/mexiletine-hcl.html

$$$$
Nithiamide.cdx
csChFnd80/03062013462D

 12 12  0  0  0  0  0  0  0  0999 V2000
    3.4861    2.8388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3065    1.7395    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2727    3.9852    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0843    2.8018    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6377    2.1732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6074    3.5852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4120    1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7908    1.3967    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.6942    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0487    2.0113    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.1381    0.3981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  6  2  0  0  0  0
  7 11  1  0  0  0  0
  7 12  2  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
M  END
>  <Mol_ID> (777)
1440

>  <Formula> (777)
C5H5N3O3S

>  <MolWeight> (777)
187.1765

>  <Cat> (777)
S4232

>  <Name> (777)
Nithiamide

>  <Synonyms> (777)
N/A

>  <Target> (777)
Antifection

>  <Form> (777)
Free Base

>  <CAS> (777)
140-40-9

>  <URL> (777)
http://www.selleckchem.com/products/nithiamide.html

$$$$
pheniramine maleate .cdx
csChFnd80/03062013462D

 26 26  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    0.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7333    4.5354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9457    5.2354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5251    5.2330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7333    3.1403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1540    4.5379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1540    3.1427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3622    2.4451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9457    2.4451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
  8 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  2  0  0  0  0
 20 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
M  END
>  <Mol_ID> (778)
1443

>  <Formula> (778)
C20H24N2O4

>  <MolWeight> (778)
356.41556

>  <Cat> (778)
S4045

>  <Name> (778)
Pheniramine Maleate

>  <Synonyms> (778)
N/A

>  <Target> (778)
Histamine Receptor

>  <Form> (778)
Maleate

>  <CAS> (778)
132-20-7

>  <URL> (778)
http://www.selleckchem.com/products/pheniramine-maleate.html

$$$$
Pilocarpine HCl.cdx
csChFnd80/03062013462D

 16 16  0  0  0  0  0  0  0  0999 V2000
    2.1810    3.5554    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1070    2.1574    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3437    4.3014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8703    4.0662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7427    1.8012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1823    1.2837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5905    3.6562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.9775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2488    0.4906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8506    4.2846    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7887    2.2752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8319    3.2765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0858    5.6522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1766    2.0398    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0817    6.4521    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  6  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  6  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  5  8  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  2  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 15  2  0  0  0  0
M  END
>  <Mol_ID> (779)
1444

>  <Formula> (779)
C11H17ClN2O2

>  <MolWeight> (779)
244.71788

>  <Cat> (779)
S4231

>  <Name> (779)
Pilocarpine HCl

>  <Synonyms> (779)
N/A

>  <Target> (779)
AChR

>  <Form> (779)
Hydrochloride

>  <CAS> (779)
54-71-7

>  <URL> (779)
http://www.selleckchem.com/products/pilocarpine-hcl.html

$$$$
S4246.cdx
csChFnd80/03062013462D

 12 11  0  0  0  0  0  0  0  0999 V2000
    2.5079    5.1107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2853    4.4285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2649    3.0286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4670    2.3110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6895    2.9932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7100    4.3930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9325    5.0752    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3323    5.0548    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6501    6.2773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5344    4.3371    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4896    2.3333    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  7  6  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  7  1  0  0  0  0
  8 10  1  1  0  0  0
A   12
relative stereochemistry
M  END
>  <Mol_ID> (780)
1451

>  <Formula> (780)
C9H12ClNR

>  <MolWeight> (780)
169.65128

>  <Cat> (780)
S4246

>  <Name> (780)
Tranylcypromine (2-PCPA) HCl

>  <Synonyms> (780)
N/A

>  <Target> (780)
MAO

>  <Form> (780)
Hydrochloride

>  <CAS> (780)
4548-34-9

>  <URL> (780)
http://www.selleckchem.com/products/tranylcypromine-2-pcpa-hcl.html

$$$$
Mechlorethamine HCl.cdx
csChFnd80/03062013462D

  9  7  0  0  0  0  0  0  0  0999 V2000
    7.2744    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    0.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    0.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    0.7001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0002    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.0713    0.5795    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
M  END
>  <Mol_ID> (781)
1454

>  <Formula> (781)
C5H12Cl3N

>  <MolWeight> (781)
192.51448

>  <Cat> (781)
S4252

>  <Name> (781)
Mechlorethamine HCl

>  <Synonyms> (781)
N/A

>  <Target> (781)
DNA/RNA Synthesis

>  <Form> (781)
Hydrochloride

>  <CAS> (781)
55-86-7

>  <URL> (781)
http://www.selleckchem.com/products/mechlorethamine-hcl.html

$$$$
Epinastine HCl.cdx
csChFnd80/03062013462D

 21 23  0  0  0  0  0  0  0  0999 V2000
    3.5193    3.9909    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8934    3.6741    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.4917    2.4180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8842    1.1567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5193    0.8453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    1.7180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    3.1180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3992    5.3943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6813    5.9355    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5934    4.8866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6730    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0691    0.1045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6764    1.3659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8878    2.5227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    3.8180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    1.0180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1867    6.0943    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1867    7.4943    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9744    8.1943    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  1  7  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  1  8  1  0  0  0  0
  2 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  3 14  2  0  0  0  0
  4 11  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
  6 18  2  0  0  0  0
  7 15  2  0  0  0  0
  8 19  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (782)
1455

>  <Formula> (782)
C16H16ClN3

>  <MolWeight> (782)
285.77134

>  <Cat> (782)
S4253

>  <Name> (782)
Epinastine HCl

>  <Synonyms> (782)
N/A

>  <Target> (782)
Histamine Receptor

>  <Form> (782)
Hydrochloride

>  <CAS> (782)
108929-04-0

>  <URL> (782)
http://www.selleckchem.com/products/epinastine-hcl.html

$$$$
HA14-1.cdx
csChFnd80/03062013462D

 26 27  0  0  0  0  0  0  0  0999 V2000
    1.2124    5.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    4.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    5.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    6.3098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8624    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0791    4.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0791    5.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8624    6.3098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5024    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    7.2915    6.3073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2915    3.5024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5039    4.2024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7164    3.5024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9288    4.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2915    2.1024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8624    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0748    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2873    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6500    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4375    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2251    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0127    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6500    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    2.7976    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  2 11  1  0  0  0  0
  9 12  1  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 13 17  2  0  0  0  0
  7 18  1  0  0  0  0
 18 19  1  6  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 21 25  2  0  0  0  0
  7 26  1  1  0  0  0
 19 20  3  0  0  0  0
M  END
>  <Mol_ID> (783)
1456

>  <Formula> (783)
C17H17BrN2O5

>  <MolWeight> (783)
409.23128

>  <Cat> (783)
S1071

>  <Name> (783)
HA14-1

>  <Synonyms> (783)
HA141

>  <Target> (783)
Bcl-2

>  <Form> (783)
Free Base

>  <CAS> (783)
65673-63-4

>  <URL> (783)
http://www.selleckchem.com/products/HA14-1.html

$$$$
Latrepirdine.cdx
csChFnd80/03062013462D

 26 27  0  0  0  0  0  0  0  0999 V2000
   12.0379    7.6833    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1705    8.5062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7379    9.8377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3378    9.8377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4013   10.8782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0365   10.5915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5992    9.2559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5357    8.2152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9052    8.5062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6748   10.8780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5400    8.2152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4768    9.2555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0441   10.5870    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0379    6.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2461    5.5905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4586    3.4953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2461    4.1952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0337    3.4953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0337    2.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2462    1.3952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4585    2.0952    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.2462    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1054   11.6306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9777   11.6239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7227   24.9738    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   24.9738    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  1  9  1  0  0  0  0
  4  9  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 10 13  1  0  0  0  0
  2 11  1  0  0  0  0
  3 10  1  0  0  0  0
 14 15  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 16 21  2  0  0  0  0
 20 22  1  0  0  0  0
 15 17  1  0  0  0  0
  1 14  1  0  0  0  0
  6 23  1  0  0  0  0
 13 24  1  0  0  0  0
M  END
>  <Mol_ID> (784)
1457

>  <Formula> (784)
C21H27Cl2N3

>  <MolWeight> (784)
392.36518

>  <Cat> (784)
S1245

>  <Name> (784)
Latrepirdine 2HCl

>  <Synonyms> (784)
Dimebolin

>  <Target> (784)
GluR

>  <Form> (784)
Dihydrochloride

>  <CAS> (784)
97657-92-6

>  <URL> (784)
http://www.selleckchem.com/products/Dimebon.html

$$$$
Bazedoxifene acetate.cdx
csChFnd80/03062013462D

 39 42  0  0  0  0  0  0  0  0999 V2000
    5.7580    7.3139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7580    5.9139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9705    5.2139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1829    5.9139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1829    7.3139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9705    8.0139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5144    5.4812    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3373    6.6139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5144    7.7465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5498    8.0114    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9455    9.0733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7324    6.6139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9455    4.1544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4324    5.4014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8324    5.4014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5324    6.6139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8324    7.8263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4324    7.8263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9276    6.6139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0120    3.1176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6426    3.4087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7058    2.3683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1384    1.0368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5078    0.7457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4446    1.7861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2049    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8402    0.2901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4779    1.6424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1303    2.0035    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9556    3.3925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7607    4.1220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4453    3.6426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.3154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7601    1.1396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1532    1.0008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4080    0.1972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6204    0.8972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8286    0.1996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6204    2.2923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  1 10  1  0  0  0  0
  9 11  1  0  0  0  0
  8 12  1  0  0  0  0
  7 13  1  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 12  1  0  0  0  0
 16 19  1  0  0  0  0
 13 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 20  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 29  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  2  0  0  0  0
M  END
>  <Mol_ID> (785)
1458

>  <Formula> (785)
C32H38N2O5

>  <MolWeight> (785)
530.65452

>  <Cat> (785)
S2167

>  <Name> (785)
Bazedoxifene Acetate

>  <Synonyms> (785)
N/A

>  <Target> (785)
Estrogen/progestogen Receptor

>  <Form> (785)
Acetate

>  <CAS> (785)
198481-33-3

>  <URL> (785)
http://www.selleckchem.com/products/Bazedoxifene-acetate.html

$$$$
Aloe-emodin.cdx
csChFnd80/03062013462D

 20 22  0  0  0  0  0  0  0  0999 V2000
    4.8497    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  2  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 11 15  1  0  0  0  0
  7 16  2  0  0  0  0
 10 17  2  0  0  0  0
  6 18  1  0  0  0  0
  4 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (786)
1459

>  <Formula> (786)
C15H10O5

>  <MolWeight> (786)
270.2369

>  <Cat> (786)
S2259

>  <Name> (786)
Aloe-emodin

>  <Synonyms> (786)
N/A

>  <Target> (786)
Antifection

>  <Form> (786)
Free Base

>  <CAS> (786)
481-72-1

>  <URL> (786)
http://www.selleckchem.com/products/Aloe-emodin.html

$$$$
untitled.cdx
csChFnd80/03062013462D

 23 26  0  0  0  0  0  0  0  0999 V2000
    4.2572    1.2898    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8425    1.2140    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3420    2.4815    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4421    3.4132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5937    2.6157    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9912    2.8048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.8136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9065    3.1073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2908    4.4452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0775    2.3493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1625    3.2567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6135    4.4632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4153    5.5860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6991    6.8437    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2952    6.8600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5877    5.6520    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7836    5.4535    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3532    4.2016    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5468    3.0724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1044    1.7863    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5983    6.5942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1416    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1527    0.2113    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  3  6  1  1  0  0  0
  6  7  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
  9 12  2  0  0  0  0
 12 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16  9  1  0  0  0  0
 13 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 11  1  0  0  0  0
 19 20  1  0  0  0  0
 17 21  1  0  0  0  0
  5  8  1  1  0  0  0
  1 23  1  6  0  0  0
  2 22  1  6  0  0  0
M  END
>  <Mol_ID> (787)
1464

>  <Formula> (787)
C13H16N6O4

>  <MolWeight> (787)
320.30394

>  <Cat> (787)
S1117

>  <Name> (787)
Triciribine

>  <Synonyms> (787)
N/A

>  <Target> (787)
Akt

>  <Form> (787)
Free Base

>  <CAS> (787)
35943-35-2

>  <URL> (787)
http://www.selleckchem.com/products/Triciribine.html

$$$$
quinacrine dihydrochloride.cdx
csChFnd80/03062013462D

 30 30  0  0  0  0  0  0  0  0999 V2000
    9.0535    2.8194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2802    2.1144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8634    2.1219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0535    4.2192    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2717    0.7098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5059    2.8104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8362    0.7319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6511    2.8269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2639    4.9180    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.0459    0.0139    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4805    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7237    2.0899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6386    0.0139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4335    2.1319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2639    6.3188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4753    4.2186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7120    0.6840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9359    2.7897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4115    0.7465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4757    7.0184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1521    2.0876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1993    0.0467    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   11.4757    8.4184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6878    9.1182    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6878   10.5180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9000    8.4183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9000   11.2179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1122    9.1182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7543   22.2425    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   22.2425    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  2  0  0  0  0
  7 10  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
 11 17  2  0  0  0  0
 12 18  1  0  0  0  0
 12 17  1  0  0  0  0
 13 19  1  0  0  0  0
 14 19  2  0  0  0  0
 15 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
M  END
>  <Mol_ID> (788)
1465

>  <Formula> (788)
C23H32Cl3N3O

>  <MolWeight> (788)
472.87868

>  <Cat> (788)
S4255

>  <Name> (788)
Quinacrine 2HCl

>  <Synonyms> (788)
N/A

>  <Target> (788)
Phospholipase (e.g. PLA)

>  <Form> (788)
Dihydrochloride

>  <CAS> (788)
25329

>  <URL> (788)
http://www.selleckchem.com/products/quinacrine-2hcl.html

$$$$
Pifithrin-¦Ì.cdx
csChFnd80/03062013462D

 12 12  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1976    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    3.4976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0680    5.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0479    5.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  3  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  2  0  0  0  0
M  END
>  <Mol_ID> (789)
1466

>  <Formula> (789)
C8H7NO2S

>  <MolWeight> (789)
181.21168

>  <Cat> (789)
S2930

>  <Name> (789)
Pifithrin-¦Ì

>  <Synonyms> (789)
NSC 303580, PFT¦Ì

>  <Target> (789)
p53

>  <Form> (789)
Free Base

>  <CAS> (789)
64984-31-2

>  <URL> (789)
http://www.selleckchem.com/products/pifithrin-u.html

$$$$
(S)-(+)-FLURBIPROFEN.cdx
csChFnd80/03062013462D

 18 19  0  0  0  0  0  0  0  0999 V2000
    3.6331    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.8951    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.8951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4744    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    4.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.8024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  8  1  0  0  0  0
  5 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 14 18  1  6  0  0  0
M  END
>  <Mol_ID> (790)
1468

>  <Formula> (790)
C15H13FO2

>  <MolWeight> (790)
244.2609232

>  <Cat> (790)
S1679

>  <Name> (790)
Flurbiprofen

>  <Synonyms> (790)
Urbifen, Ansaid, Flurwood, Froben

>  <Target> (790)
COX

>  <Form> (790)
Free Base

>  <CAS> (790)
51543-39-6

>  <URL> (790)
http://www.selleckchem.com/products/Flurbiprofen(Ansaid).html

$$$$
Idoxuridine.cdx
csChFnd80/03062013462D

 17 18  0  0  0  0  0  0  0  0999 V2000
    1.6951    6.7782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6951    5.3782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9075    4.6782    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1200    5.3782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1200    6.7782    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9075    7.4782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4869    7.4758    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    2.9075    8.8734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3282    4.6806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9075    3.2831    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7749    2.4602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2075    1.1287    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6075    1.1287    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0402    2.4602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3875    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.1458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4276    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  6  8  2  0  0  0  0
  4  9  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 12 15  1  1  0  0  0
 15 16  1  0  0  0  0
 13 17  1  6  0  0  0
 10  3  1  1  0  0  0
M  END
>  <Mol_ID> (791)
1471

>  <Formula> (791)
C9H11IN2O5

>  <MolWeight> (791)
354.09851

>  <Cat> (791)
S1883

>  <Name> (791)
Idoxuridin

>  <Synonyms> (791)
N/A

>  <Target> (791)
Antifection

>  <Form> (791)
Free Base

>  <CAS> (791)
54-42-2

>  <URL> (791)
http://www.selleckchem.com/products/idoxuridine.html

$$$$
Mitotane.cdx
csChFnd80/03062013462D

 18 19  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0496    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8903    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.8903    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.0024    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  8  1  0  0  0  0
  7 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
  2 17  1  0  0  0  0
  9 18  1  0  0  0  0
M  END
>  <Mol_ID> (792)
1473

>  <Formula> (792)
C14H10Cl4

>  <MolWeight> (792)
320.0412

>  <Cat> (792)
S1732

>  <Name> (792)
Mitotane

>  <Synonyms> (792)
Lysodren, Mitotan

>  <Target> (792)
Others

>  <Form> (792)
Free Base

>  <CAS> (792)
53-19-0

>  <URL> (792)
http://www.selleckchem.com/products/Mitotane(Lysodren).html

$$$$
Rifampin.cdx
csChFnd80/03062013462D

 59 63  0  0  0  0  0  0  0  0999 V2000
    7.2620    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1521    6.5295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5827    7.8085    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.1904    7.6621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.0951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1096    1.3964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3200    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5303    1.3964    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.7406    2.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.7406    3.4927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.4273    3.9707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9488    4.1903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.9488    5.5903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.1571    6.2879    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.1571    7.6879    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.9446    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7322    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5198    8.3879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3087    9.1764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2568    8.6989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    7.6879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    5.5903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.2879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    7.6879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3653    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5303    0.0012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3200    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9488    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1571    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3727    6.5003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7965    3.7703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7965    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5841    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3653    8.3854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5735    7.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    0.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1017    5.1827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 10  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
  2 14  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  1  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 12  1  0  0  0  0
 12 32  1  6  0  0  0
 13 33  2  0  0  0  0
  6 34  1  0  0  0  0
  3 35  1  0  0  0  0
  7 36  1  0  0  0  0
  1 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 39  1  0  0  0  0
 42 45  1  0  0  0  0
 27 46  1  1  0  0  0
 21 47  1  1  0  0  0
 20 48  1  6  0  0  0
 22 49  1  6  0  0  0
 25 50  1  6  0  0  0
 26 51  1  6  0  0  0
 28 55  1  6  0  0  0
 55 56  1  0  0  0  0
 16 57  1  0  0  0  0
 15 58  2  0  0  0  0
  8 59  1  0  0  0  0
 51 53  1  0  0  0  0
 52 53  2  0  0  0  0
 53 54  1  0  0  0  0
M  CFW  18 B_NG_STER 2
M  END
>  <Mol_ID> (793)
1477

>  <Formula> (793)
C43H58N4O12

>  <MolWeight> (793)
822.94022

>  <Cat> (793)
S1764

>  <Name> (793)
Rifampin

>  <Synonyms> (793)
Rifampicin

>  <Target> (793)
DNA/RNA Synthesis

>  <Form> (793)
Free Base

>  <CAS> (793)
13292-46-1

>  <URL> (793)
http://www.selleckchem.com/products/Rifampin(Rifadin).html

$$$$
Taxifolin (Dihydroquercetin).cdx
csChFnd80/03062013462D

 22 24  0  0  0  0  0  0  0  0999 V2000
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  7 11  2  0  0  0  0
  3 12  1  0  0  0  0
  1 13  1  0  0  0  0
  9 14  1  6  0  0  0
  8 15  1  1  0  0  0
 14 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 14  1  0  0  0  0
 18 21  1  0  0  0  0
 17 22  1  0  0  0  0
M  END
>  <Mol_ID> (794)
1480

>  <Formula> (794)
C15H12O7

>  <MolWeight> (794)
304.25158

>  <Cat> (794)
S2366

>  <Name> (794)
Taxifolin (Dihydroquercetin)

>  <Synonyms> (794)
Dihydroquercetin, Taxifolin-(+)

>  <Target> (794)
VEGFR

>  <Form> (794)
Free Base

>  <CAS> (794)
480-18-2

>  <URL> (794)
http://www.selleckchem.com/products/Taxifolin(Dihydroquercetin).html

$$$$
Efaproxiral sodium.cdx
csChFnd80/03062013462D

 26 26  0  0  0  0  0  0  0  0999 V2000
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3468    3.0899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3267    3.0899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.1000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   14.5492    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8803    4.9108    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  3  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 21 24  1  0  0  0  0
 21 25  2  0  0  0  0
M  END
>  <Mol_ID> (795)
1488

>  <Formula> (795)
C20H22NNaO4

>  <MolWeight> (795)
363.38275

>  <Cat> (795)
S4263

>  <Name> (795)
Efaproxiral sodium

>  <Synonyms> (795)
N/A

>  <Target> (795)
Others

>  <Form> (795)
Sodium salt

>  <CAS> (795)
170787-99-2

>  <URL> (795)
http://www.selleckchem.com/products/efaproxiral-sodium.html

$$$$
Flufenamic acid.cdx
csChFnd80/03062013462D

 20 21  0  0  0  0  0  0  0  0999 V2000
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7870    4.0124    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.1870    1.5876    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  2  7  2  0  0  0  0
  1  8  2  0  0  0  0
  1  9  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 11 16  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 13 17  1  0  0  0  0
 10 11  1  0  0  0  0
  3 10  1  0  0  0  0
M  END
>  <Mol_ID> (796)
1490

>  <Formula> (796)
C14H10F3NO2

>  <MolWeight> (796)
281.2299096

>  <Cat> (796)
S4268

>  <Name> (796)
Flufenamic acid

>  <Synonyms> (796)
N/A

>  <Target> (796)
COX

>  <Form> (796)
Free Base

>  <CAS> (796)
530-78-9

>  <URL> (796)
http://www.selleckchem.com/products/flufenamic-acid.html

$$$$
Tamibarotene.cdx
csChFnd80/03062013462D

 26 28  0  0  0  0  0  0  0  0999 V2000
    2.4249    1.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.1725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.8725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.8725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3125    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1123    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.1725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3125    4.9449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1123    4.9449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.8725    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.1725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    3.8725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.7725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    5.2725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.1725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.9725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.8725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    5.2725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    5.9725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    5.2725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    7.3725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  2  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7 12  1  0  0  0  0
 10 11  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 17 20  2  0  0  0  0
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
M  END
>  <Mol_ID> (797)
1493

>  <Formula> (797)
C22H25NO3

>  <MolWeight> (797)
351.4388

>  <Cat> (797)
S4260

>  <Name> (797)
Tamibarotene

>  <Synonyms> (797)
N/A

>  <Target> (797)
Retinoid Receptor

>  <Form> (797)
Free Base

>  <CAS> (797)
94497-51-5

>  <URL> (797)
http://www.selleckchem.com/products/tamibarotene.html

$$$$
TTNPB.cdx
csChFnd80/03062013462D

 26 28  0  0  0  0  0  0  0  0999 V2000
    2.4249    3.1687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.7687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.0687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.7687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.1687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.8687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.8687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.0687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3157    4.9375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1092    4.9375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3157    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1092    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.8663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    3.1687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    5.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    3.8663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    3.1663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    3.8663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    5.2663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    5.9663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    5.2663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    5.9639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3158    5.2663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    7.3590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  2  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
  5 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 18  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
M  END
>  <Mol_ID> (798)
1496

>  <Formula> (798)
C24H28O2

>  <MolWeight> (798)
348.47792

>  <Cat> (798)
S4627

>  <Name> (798)
TTNPB

>  <Synonyms> (798)
Ro 13-7410

>  <Target> (798)
Retinoid Receptor

>  <Form> (798)
Free Base

>  <CAS> (798)
71441-28-6

>  <URL> (798)
http://www.selleckchem.com/products/ttnpb-arotinoid-acid.html

$$$$
LX1606.cdx
csChFnd80/03062013462D

 53 56  0  0  0  0  0  0  0  0999 V2000
    7.2746    9.1165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.7165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.7165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    9.1165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    9.8165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    9.8165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.7165    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    7.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.7165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.1165    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.7165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    9.1165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    9.8165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368   11.2165    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244   11.9165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119   11.2165    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244   13.3165    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    9.1165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    9.8165    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.9741    9.1165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617   11.2165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3617   11.2165    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617   12.6165    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.1617   11.2165    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    9.8165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    9.1165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    7.7165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    7.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    7.7165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    7.0165    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    7.0165    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.6153    5.6242    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.2459    5.3331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5459    6.5456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4827    7.5860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6765    4.0542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6333    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6333    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8457    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0581    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0581    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8457    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2664    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4746    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.2664    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6828    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8911    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0993    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8911    0.7049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
  9 13  1  1  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
  7 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20  7  1  0  0  0  0
 19 21  1  0  0  0  0
 17 22  1  0  0  0  0
 23 22  1  1  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 24  1  0  0  0  0
 31 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 35  1  0  0  0  0
 37 40  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 46 41  1  0  0  0  0
 45 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  2  0  0  0  0
 48 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 51 53  2  0  0  0  0
M  END
>  <Mol_ID> (799)
1498

>  <Formula> (799)
C36H35ClF3N7O6

>  <MolWeight> (799)
754.1546096

>  <Cat> (799)
S2173

>  <Name> (799)
LX1606 hippurate

>  <Synonyms> (799)
Telotristat Etiprate

>  <Target> (799)
Hydroxylase

>  <Form> (799)
Hippuric acid

>  <CAS> (799)
11137608-69-5

>  <URL> (799)
http://www.selleckchem.com/products/telotristat-etiprate-lx-1606-hippurate.html

$$$$
Vinorelbine tartrate.cdx
csChFnd80/03062013462D

 79 85  0  0  0  0  0  0  0  0999 V2000
    6.7339    8.9866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7339    7.5866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9463    6.8866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1587    7.5866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1587    8.9866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9463    9.6866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4902    7.1539    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3131    8.2866    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.4902    9.4192    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9213    5.8271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7055    8.4329    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.2749    9.7119    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.4520   10.8445    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.0597   10.6981    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.0214   12.1235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1985   13.2561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8062   13.1097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2368   11.8308    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2778   10.1192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1197   11.6448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6271   11.9727    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6755    9.6389    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8395   10.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4069   12.2648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6749    9.7119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3725   10.9201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7676   10.9201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3725   12.3201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5255    7.3042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9130    7.4500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9580    6.0297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4804    8.7246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0055    7.2205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5256    9.6841    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5256    6.8890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5256    5.4939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5256   11.0793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3174    8.9866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7381   10.3841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7381   11.7793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1381   10.3841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9463   12.4768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0384    9.5560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1017    8.5156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8017    7.3032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1711    7.5942    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7017    8.5156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0017    7.3032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7017    6.0907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1017    6.0907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5357   12.0692    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.5357   13.4692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3233   14.1692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1108   13.4692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1108   12.0692    0.0000 N   0  0  1  0  0  0  0  0  0  0  0  0
    3.3233   11.3692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3233   15.5644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5315   16.2619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8260   10.2560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.4365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.1365    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    2.1340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.0413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    1.4389    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8371    2.1365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.0438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    1.4389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    3.5316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    3.5316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1542    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3666    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9460    2.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1542    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5749    1.3976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.7831    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5749    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9913    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7831    3.4903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3666    3.4903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14  9  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 14  1  0  0  0  0
  9 19  1  1  0  0  0
 20 19  1  0  0  0  0
 20 18  1  0  0  0  0
 14 21  1  6  0  0  0
  8 22  1  1  0  0  0
 13 23  1  6  0  0  0
 23 24  1  0  0  0  0
 12 25  1  1  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 11 29  1  6  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 30 32  1  0  0  0  0
 11 33  1  1  0  0  0
 34  1  1  6  0  0  0
  2 35  1  0  0  0  0
 35 36  1  0  0  0  0
 34 37  1  0  0  0  0
 34 38  1  0  0  0  0
 34 39  1  1  0  0  0
 39 40  1  0  0  0  0
 39 41  2  0  0  0  0
 40 42  1  0  0  0  0
 38 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 46 38  1  0  0  0  0
 44 47  1  0  0  0  0
 47 48  2  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 50 45  1  0  0  0  0
 37 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  2  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 51  1  0  0  0  0
 53 57  1  0  0  0  0
 57 58  1  0  0  0  0
 43 59  1  0  0  0  0
 55 59  1  1  0  0  0
 60 61  1  0  0  0  0
 60 62  1  0  0  0  0
 60 63  2  0  0  0  0
 61 64  1  0  0  0  0
 64 65  1  0  0  0  0
 64 66  1  6  0  0  0
 65 67  1  0  0  0  0
 65 68  2  0  0  0  0
 61 69  1  6  0  0  0
 70 71  1  0  0  0  0
 70 72  1  0  0  0  0
 70 73  2  0  0  0  0
 71 74  1  0  0  0  0
 74 75  1  0  0  0  0
 74 76  1  6  0  0  0
 75 77  1  0  0  0  0
 75 78  2  0  0  0  0
 71 79  1  6  0  0  0
M  END
>  <Mol_ID> (800)
1499

>  <Formula> (800)
C53H66N4O20

>  <MolWeight> (800)
1079.10594

>  <Cat> (800)
S4269

>  <Name> (800)
Vinorelbine Tartrate

>  <Synonyms> (800)
N/A

>  <Target> (800)
Microtubule Associated

>  <Form> (800)
Tartrate

>  <CAS> (800)
125317-39-7

>  <URL> (800)
http://www.selleckchem.com/products/vinorelbine-tartrate.html

$$$$
Tenovin-6 HCl.cdx
csChFnd80/03062013462D

 33 33  0  0  0  0  0  0  0  0999 V2000
    6.0706    4.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    5.6049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    3.5049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    4.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    3.5049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    5.6049    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    4.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1370    3.5024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3537    4.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3537    5.6098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1370    6.3122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    5.6098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5661    6.3098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7786    5.6098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9910    6.3098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2034    5.6098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4159    6.3098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6283    5.6098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7786    4.2098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8407    6.3098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.0532    5.6098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8407    7.7098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8528    1.3085    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  2  7  2  0  0  0  0
  1  8  2  0  0  0  0
  1  9  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 13 18  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 20 25  2  0  0  0  0
 19 20  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 24 26  1  0  0  0  0
 16 19  1  0  0  0  0
 11 13  1  0  0  0  0
  9 10  1  0  0  0  0
  5 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
M  END
>  <Mol_ID> (801)
1500

>  <Formula> (801)
C25H35ClN4O2S

>  <MolWeight> (801)
491.089

>  <Cat> (801)
S4900

>  <Name> (801)
Tenovin-6

>  <Synonyms> (801)
N/A

>  <Target> (801)
p53,Sirtuin

>  <Form> (801)
Free Base

>  <CAS> (801)
1011557-82-6

>  <URL> (801)
http://www.selleckchem.com/products/tenovin-6.html

$$$$
Almorexant HCl.cdx
csChFnd80/03062013462D

 38 40  0  0  0  0  0  0  0  0999 V2000
    4.8371   12.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371   10.6024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    9.9024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620   10.6024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620   12.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496   12.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    8.5024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    7.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    8.5024    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2620    7.8024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    8.5024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    6.4024    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4744    5.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    6.4024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    7.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.3024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    3.6024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    4.3024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    5.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4122    7.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    6.4072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    2.2072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    1.5097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    3.6048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    2.2097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    5.7048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.3048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    3.6072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.3072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    3.6072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.2072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.5072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.2072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.5097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8097    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5149    2.7179    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9100    0.3014    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.9263    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  3  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 11  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
  7 20  1  0  0  0  0
  8 21  2  0  0  0  0
 17 22  1  0  0  0  0
 22 23  1  0  0  0  0
 18 24  1  0  0  0  0
 24 25  1  0  0  0  0
 12 26  1  6  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 28  1  0  0  0  0
 31 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 34 37  1  0  0  0  0
M  END
>  <Mol_ID> (802)
1501

>  <Formula> (802)
C29H32ClF3N2O3

>  <MolWeight> (802)
549.0241896

>  <Cat> (802)
S2160

>  <Name> (802)
Almorexant HCl

>  <Synonyms> (802)
N/A

>  <Target> (802)
OX Receptor

>  <Form> (802)
Hydrochloride

>  <CAS> (802)
913358-93-7

>  <URL> (802)
http://www.selleckchem.com/products/almorexant-hcl.html

$$$$
Oxiracetam.cdx
csChFnd80/03062013462D

 11 11  0  0  0  0  0  0  0  0999 V2000
    1.5135    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3845    4.3256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6497    4.3202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5135    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8202    5.6560    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.2202    5.6527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9802    3.8845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7247    1.4007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.7906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9365    2.1004    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7247    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5  6  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
M  END
>  <Mol_ID> (803)
1502

>  <Formula> (803)
C6H10N2O3

>  <MolWeight> (803)
158.1552

>  <Cat> (803)
S4270

>  <Name> (803)
Oxiracetam

>  <Synonyms> (803)
ISF 2522

>  <Target> (803)
GABA Receptor

>  <Form> (803)
Free Base

>  <CAS> (803)
62613-82-5

>  <URL> (803)
http://www.selleckchem.com/products/oxiracetam.html

$$$$
Vincristine Sulfate.cdx
csChFnd80/03062013462D

 68 75  0  0  0  0  0  0  0  0999 V2000
    5.3471    4.3237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3371    3.3337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6894    3.6961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0517    5.0484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0618    6.0383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7095    5.6760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9995    3.9626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    2.6103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8635    2.9336    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9515    3.8146    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.4498    5.1217    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.4397    6.1116    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.8041    7.3590    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4214    7.1400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2024    5.7572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8378    6.0383    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.6003    7.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9647    8.4599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5666    8.5332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2002    4.6860    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.3038    3.4523    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.9365    1.5404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5842    1.1780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9515    2.4146    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9414    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1539    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6525    1.5661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1539    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5162    2.7523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5525    4.3237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7649    3.6237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7649    2.2286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9731    4.3213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8021    4.7593    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1901    5.6760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1801    6.6659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7229    6.6625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7330    7.6525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5105    5.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1582    6.3248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1683    5.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8105    4.7501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9520    9.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7046    9.6708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7146    8.6808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3502    7.4334    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3422   11.0231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9900   11.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.3955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3623    9.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6520   10.2476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0043   10.6100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2167    9.9100    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    6.0752    6.3002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0652    7.2901    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5167    8.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6167    9.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4175    7.6525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3167    8.6976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.0167    9.9100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6690    9.0599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6590   10.0499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7652    6.0777    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8906    8.8479    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   17.1030    9.5479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5383    8.4856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2529    7.4956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1906   10.0603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  3  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  4 11  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 11  1  0  0  0  0
 12 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 13  1  0  0  0  0
 16 20  1  0  0  0  0
 10 21  1  0  0  0  0
 20 21  1  0  0  0  0
  9 22  1  0  0  0  0
 22 23  2  0  0  0  0
 10 24  1  1  0  0  0
 21 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 26 28  1  0  0  0  0
 21 29  1  1  0  0  0
 20 30  1  1  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 12 34  1  6  0  0  0
 16 35  1  6  0  0  0
 35 36  1  0  0  0  0
  6 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  1  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 39 42  2  0  0  0  0
 38 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 46 38  1  0  0  0  0
 44 47  1  0  0  0  0
 47 48  2  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 50 45  1  0  0  0  0
 43 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 37 54  1  0  0  0  0
 54 55  1  0  0  0  0
 53 56  1  0  0  0  0
 56 55  1  0  0  0  0
 53 57  1  0  0  0  0
 55 58  1  0  0  0  0
 57 59  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  1  0  0  0
 59 61  1  0  0  0  0
 61 62  1  0  0  0  0
 55 63  1  6  0  0  0
 64 65  2  0  0  0  0
 64 66  2  0  0  0  0
 64 67  1  0  0  0  0
 64 68  1  0  0  0  0
M  END
>  <Mol_ID> (804)
1503

>  <Formula> (804)
C46H58N4O14S

>  <MolWeight> (804)
923.03612

>  <Cat> (804)
S1241

>  <Name> (804)
Vincristine Sulfate

>  <Synonyms> (804)
Leurocristine

>  <Target> (804)
Microtubule Associ

>  <Form> (804)
Free Base

>  <CAS> (804)
2068-78-2

>  <URL> (804)
http://www.selleckchem.com/products/Vincristine-Sulfate.html

$$$$
Tenatoprazole.cdx
csChFnd80/03062013462D

 24 26  0  0  0  0  0  0  0  0999 V2000
    2.4303    2.1009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4303    0.7009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6412    0.0018    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    0.6996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6429    2.7905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1833    0.2572    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0095    1.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1900    2.5225    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2163    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4095    1.3854    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
    9.1087    2.5963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5096    2.5963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1104    0.1714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2098    1.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6096    1.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3095    2.5958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6095    3.8082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2096    3.8082    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5097    0.1708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3096    0.1709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7096    0.1709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7096    2.5958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 12 15  2  0  0  0  0
 14 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 14  1  0  0  0  0
 16 21  1  0  0  0  0
 17 22  1  0  0  0  0
 22 23  1  0  0  0  0
 18 24  1  0  0  0  0
M  END
>  <Mol_ID> (805)
1504

>  <Formula> (805)
C16H18N4O3S

>  <MolWeight> (805)
346.40412

>  <Cat> (805)
S4212

>  <Name> (805)
Tenatoprazole

>  <Synonyms> (805)
N/A

>  <Target> (805)
Proton Pump

>  <Form> (805)
Free Base

>  <CAS> (805)
113712-98-4

>  <URL> (805)
http://www.selleckchem.com/products/tenatoprazole.html

$$$$
Refametinib (RDEA119, Bay 86-9766) .cdx
csChFnd80/03062013462D

 31 33  0  0  0  0  0  0  0  0999 V2000
    8.4870    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    1.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    8.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    8.4000    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5497    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1497    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  4  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2 12  1  0  0  0  0
 12 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 10 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 10  1  0  0  0  0
 24 25  1  0  0  0  0
 22 26  1  0  0  0  0
 14 27  2  0  0  0  0
 14 28  2  0  0  0  0
 15 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 15  1  0  0  0  0
 17 31  1  1  0  0  0
M  END
>  <Mol_ID> (806)
1505

>  <Formula> (806)
C19H20F3IN2O5S

>  <MolWeight> (806)
572.3371796

>  <Cat> (806)
S1089

>  <Name> (806)
Refametinib (RDEA119, Bay 86-9766)

>  <Synonyms> (806)
BAY 869766

>  <Target> (806)
MEK

>  <Form> (806)
Free Base

>  <CAS> (806)
923032-37-5

>  <URL> (806)
http://www.selleckchem.com/products/refametinib-rdea119-bay86-9766.html

$$$$
Chloroambucil.cdx
csChFnd80/03062013462D

 19 19  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
  1 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 14 18  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Mol_ID> (807)
1514

>  <Formula> (807)
C14H19Cl2NO2

>  <MolWeight> (807)
304.21216

>  <Cat> (807)
S4288

>  <Name> (807)
Chloroambucil

>  <Synonyms> (807)
Chlorambucil

>  <Target> (807)
DNA/RNA Synthesis

>  <Form> (807)
Free Base

>  <CAS> (807)
305-03-3

>  <URL> (807)
http://www.selleckchem.com/products/chloroambucil.html

$$$$
Digoxin .cdx
csChFnd80/03062013462D

 61 68  0  0  0  0  0  0  0  0999 V2000
    6.0622    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1244    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3368    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.5492    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.9741    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.1865    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.9741    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.3990    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.8238    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.8238    5.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.6114    6.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.3990    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1553    3.7674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9782    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1553    6.0326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   23.5879    7.3641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9194    7.7967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9194    9.1967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.5879    9.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7650    8.4967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1553   10.9608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    4.9000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    2.8000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    0.7000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    0.7000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  8  7  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  8  1  0  0  0  0
 11 14  1  0  0  0  0
 15 14  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 15  1  0  0  0  0
 17 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 18  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 24  1  0  0  0  0
 25 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 26  1  0  0  0  0
 31 32  1  1  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 32  2  0  0  0  0
 35 37  2  0  0  0  0
  2 38  1  1  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 39  1  0  0  0  0
 26 45  1  1  0  0  0
 27 46  1  1  0  0  0
 25 47  1  1  0  0  0
 23 48  1  1  0  0  0
 24 49  1  6  0  0  0
 18 50  1  1  0  0  0
 17 51  1  1  0  0  0
 13 52  1  1  0  0  0
 11 53  1  6  0  0  0
  9 54  1  6  0  0  0
  5 55  1  1  0  0  0
  3 56  1  6  0  0  0
  1 57  1  1  0  0  0
 41 58  1  1  0  0  0
 39 59  1  6  0  0  0
 43 60  1  6  0  0  0
 42 61  1  6  0  0  0
M  END
>  <Mol_ID> (808)
1520

>  <Formula> (808)
C41H64O14

>  <MolWeight> (808)
780.93846

>  <Cat> (808)
S4290

>  <Name> (808)
Digoxin

>  <Synonyms> (808)
N/A

>  <Target> (808)
Sodium Channel

>  <Form> (808)
Free Base

>  <CAS> (808)
20830-75-5

>  <URL> (808)
http://www.selleckchem.com/products/digoxin.html

$$$$
BIBW2992 (Afatinib).cdx
csChFnd80/03062013462D

 34 37  0  0  0  0  0  0  0  0999 V2000
   11.9000    5.8531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6000    7.0655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0000    7.0655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7000    8.2779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6000    4.6406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    5.8531    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.1000    8.2779    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.8000    9.4904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8000    7.0655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    1.0033    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    1.0033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    2.2157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    3.4282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    3.4282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    4.6406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8000    4.6406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    3.4282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8000    2.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    2.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9000    3.4282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0710    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0306    0.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6000    2.2157    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.9923    2.0694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2834    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    4.6406    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    4.6406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    3.4282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.4282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    4.6406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    5.8531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    5.8531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.6406    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    2.2157    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  1  5  2  0  0  0  0
  1  6  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  4  7  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 10 19  2  0  0  0  0
 14 19  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 21 25  1  0  0  0  0
 23 20  1  1  0  0  0
 17 20  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 27 32  2  0  0  0  0
 30 33  1  0  0  0  0
 29 34  1  0  0  0  0
 26 27  1  0  0  0  0
 13 26  1  0  0  0  0
  6 16  1  0  0  0  0
M  END
>  <Mol_ID> (809)
1528

>  <Formula> (809)
C24H25ClFN5O3

>  <MolWeight> (809)
485.9384032

>  <Cat> (809)
S1011

>  <Name> (809)
Afatinib (BIBW2992)

>  <Synonyms> (809)
N/A

>  <Target> (809)
EGFR

>  <Form> (809)
Free Base

>  <CAS> (809)
439081-18-2

>  <URL> (809)
http://www.selleckchem.com/products/BIBW2992.html

$$$$
Ouabain Octahydrate.cdx
csChFnd80/03062013462D

 51 48  0  0  0  0  0  0  0  0999 V2000
    9.0948    4.5316    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.2785    5.1587    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0574    3.1348    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8996    5.1899    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.0596    5.9056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4579    4.4833    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.2516    6.5794    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.2458    2.3965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8430    2.4401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6137    4.5323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6822    5.1751    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.4516    3.0609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5223    7.2796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6399    3.1278    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.7160    6.5783    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.0453    4.7366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8118    3.7682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0783    6.9892    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.8824    5.8692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5452    8.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7288    9.4729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9292    8.7484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5596   10.6017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9486   10.1779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0860   10.9662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2912    3.8403    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5729    6.0162    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7053    5.8803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7019    7.9930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0428    1.7444    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4480    2.4210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1621    2.4588    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4696    1.2335    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5623    3.6593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0702    1.2753    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1313    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1361    3.7027    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3893    2.4973    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3014    0.0483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4421    4.9775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.5364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8307    6.5738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0405    7.2794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   36.4949   31.6810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.7470   31.6810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.6210   21.9331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8731   21.9331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   41.3689   21.9331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9991   31.6810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.6714   12.1852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.9235   12.1852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  1  0  0  0
  2 26  1  6  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3 30  1  1  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4 28  1  1  0  0  0
  4 10  1  0  0  0  0
  6 27  1  1  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 12  1  0  0  0  0
  9 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  1  0  0  0
 13 15  1  0  0  0  0
 14 31  1  1  0  0  0
 15 18  1  0  0  0  0
 15 29  1  1  0  0  0
 16 19  1  0  0  0  0
 18 20  1  1  0  0  0
 18 19  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  1  0  0  0
 33 36  1  6  0  0  0
 34 37  1  0  0  0  0
 35 38  1  0  0  0  0
 35 39  1  6  0  0  0
 37 40  1  6  0  0  0
 37 38  1  0  0  0  0
 38 41  1  1  0  0  0
  5 42  1  0  0  0  0
  7 43  1  6  0  0  0
 10 14  1  0  0  0  0
 35 33  1  0  0  0  0
M  END
>  <Mol_ID> (810)
1534

>  <Formula> (810)
C29H60O20

>  <MolWeight> (810)
728.7747

>  <Cat> (810)
S4016

>  <Name> (810)
Ouabain

>  <Synonyms> (810)
N/A

>  <Target> (810)
Sodium Channel

>  <Form> (810)
Free Base

>  <CAS> (810)
630-60-4

>  <URL> (810)
http://www.selleckchem.com/products/ouabain.html

$$$$
R-Ruxolitinib.cdx
csChFnd80/03062013462D

 23 26  0  0  0  0  0  0  0  0999 V2000
    1.2083    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0931    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2083    2.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    0.6929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7478    2.5258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5709    1.3929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7480    0.2605    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2083    4.2003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0813    5.0191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5139    6.3505    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9141    6.3505    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3465    5.0191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7371    7.4831    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1678    8.7622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1295    7.3367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8679    9.9745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9311   11.0150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6521   10.4457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7984    9.0533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9496    8.4653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7726    9.5979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  6  4  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  2  0  0  0  0
  9  5  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
 14 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 13  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  1  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 16  1  0  0  0  0
 17 22  1  0  0  0  0
 22 23  3  0  0  0  0
M  END
>  <Mol_ID> (811)
1537

>  <Formula> (811)
C17H18N6

>  <MolWeight> (811)
306.36502

>  <Cat> (811)
S1378

>  <Name> (811)
Ruxolitinib (INCB018424)

>  <Synonyms> (811)
N/A

>  <Target> (811)
JAK

>  <Form> (811)
Free Base

>  <CAS> (811)
941678-49-5

>  <URL> (811)
http://www.selleckchem.com/products/INCB18424.html

$$$$
Temsirolimus.cdx
csChFnd80/03062013462D

 73 76  0  0  0  0  0  0  0  0999 V2000
   10.5798   10.2237    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.4144   10.9995    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5035   12.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3348   13.1731    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.1584   10.3775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4242   14.5725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2499   15.3543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9844   14.7275    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8943   13.3173    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0710   12.5339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6494   12.6959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8263   15.4939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5635   14.8735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4057   15.6444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5579   11.2937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4777   13.4659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1428   15.0190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3624   16.6522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5505   16.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9667   17.9926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   15.7764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8344   10.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9997   10.0691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2543   10.6905    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.9125    8.6697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4197    9.9146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5827    8.8169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3673    8.1188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1584    8.8188    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9383   10.9261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7216   10.2237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7216    8.8188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9387    8.1145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0574   11.3631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3707    6.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9383    6.7115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1538    6.0072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7258    6.0115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5182    6.7096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7258    4.6115    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5092    3.9090    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5092    2.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7258    1.8017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9425    2.5042    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9471    3.9047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5098    5.3096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2967    4.6090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1549    1.8042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4146    2.4151    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.5735    1.6296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8332    2.2405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9921    1.4550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2517    2.0659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4106    1.2804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6703    1.8913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3435   12.0876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3304    8.5175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4958    7.7416    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.0759    7.8962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7532    8.3589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4066    6.3445    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.5720    5.5686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4828    4.1715    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.6481    3.3957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1565    5.7184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9867    6.4990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8275    6.1885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2282    3.5502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5178    3.8086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3565    4.5969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4727    0.2332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9394    1.2887    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.4865    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  4  3  1  1  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  4  1  0  0  0  0
  9 11  1  1  0  0  0
  8 12  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 11 15  1  0  0  0  0
 13 16  2  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 18 20  1  0  0  0  0
 17 21  1  0  0  0  0
  1 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  1  0  0  0  0
  1 27  1  6  0  0  0
 27 28  1  0  0  0  0
 29 28  1  1  0  0  0
 29  5  1  0  0  0  0
  5 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 29  1  0  0  0  0
  2 34  1  6  0  0  0
 28 35  2  0  0  0  0
 33 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 40  1  0  0  0  0
 40 46  1  1  0  0  0
 41 47  1  1  0  0  0
 44 48  1  6  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 51 52  1  0  0  0  0
 52 53  2  0  0  0  0
 53 54  1  0  0  0  0
 54 55  2  0  0  0  0
 24 56  1  6  0  0  0
 26 57  2  0  0  0  0
 57 58  1  0  0  0  0
 57 59  1  0  0  0  0
 58 60  1  1  0  0  0
 58 61  1  0  0  0  0
 61 62  1  0  0  0  0
 62 63  1  0  0  0  0
 63 64  1  0  0  0  0
 61 65  1  6  0  0  0
 65 66  1  0  0  0  0
 62 67  2  0  0  0  0
 63 68  1  1  0  0  0
 49 69  1  6  0  0  0
 69 70  1  0  0  0  0
 50 71  1  0  0  0  0
 55 72  1  0  0  0  0
 64 72  1  0  0  0  0
 72 73  1  6  0  0  0
M  END
>  <Mol_ID> (812)
1538

>  <Formula> (812)
C56H87NO16

>  <MolWeight> (812)
1030.28708

>  <Cat> (812)
S1044

>  <Name> (812)
Temsirolimus (CCI-779, NSC 683864)

>  <Synonyms> (812)
N/A

>  <Target> (812)
mTOR

>  <Form> (812)
Free Base

>  <CAS> (812)
162635-04-3

>  <URL> (812)
http://www.selleckchem.com/products/Temsirolimus.html

$$$$
ENMD-2076 L-(+)-Tartaric acid.cdx
csChFnd80/03062013462D

 38 40  0  0  0  0  0  0  0  0999 V2000
    3.5666   10.9845    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455   11.5540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6992   12.9463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3298   13.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6298   12.0249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538   10.8564    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    9.4613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    8.7613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    7.3613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    6.6613    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    7.3613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    8.7613    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7623   14.5119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.6637    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    7.3637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.6637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    5.2637    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.5637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.2637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.5661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    6.6637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    7.3613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    6.6637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    5.2637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    4.5637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    5.2637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    6.6637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    7.3637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9635    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1760    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3842    1.3976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1760    3.4903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7553    2.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9635    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5924    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8006    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5924    3.4903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3842    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
  4 13  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 14  1  0  0  0  0
 17 20  1  0  0  0  0
 11 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  6  0  0  0
 29 33  1  0  0  0  0
 29 34  2  0  0  0  0
 31 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
 31 38  1  6  0  0  0
M  END
>  <Mol_ID> (813)
1543

>  <Formula> (813)
C25H31N7O6

>  <MolWeight> (813)
525.55694

>  <Cat> (813)
S2018

>  <Name> (813)
ENMD-2076 L-(+)-Tartaric acid

>  <Synonyms> (813)
N/A

>  <Target> (813)
FLT3

>  <Form> (813)
Free Base

>  <CAS> (813)
1291074-87-7

>  <URL> (813)
http://www.selleckchem.com/products/enmd-2076-l-tartaric-acid.html

$$$$
PF-2341066.cdx
csChFnd80/03062013462D

 30 33  0  0  0  0  0  0  0  0999 V2000
    3.0957    4.9430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0957    4.1180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8102    3.7054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5247    4.1180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5247    4.9430    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8102    5.3555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2367    3.7069    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8102    2.8833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0982    2.4722    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0982    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3837    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3837    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0982    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8126    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8126    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6717    1.6486    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.5247    1.6486    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.5247    0.0014    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3837    5.3540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2974    6.1746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4905    6.3460    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0779    5.6316    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6300    5.0185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1561    7.0972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6410    7.7646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3054    8.5182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4849    8.6045    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.9371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3355    7.1834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3862    2.8833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
 11 16  1  0  0  0  0
 15 17  1  0  0  0  0
 14 18  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 19  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 24  1  0  0  0  0
  9 30  1  1  0  0  0
 19  1  1  0  0  0  0
M  END
>  <Mol_ID> (814)
1550

>  <Formula> (814)
C21H22Cl2FN5O

>  <MolWeight> (814)
450.3366832

>  <Cat> (814)
S1068

>  <Name> (814)
Crizotinib (PF-02341066)

>  <Synonyms> (814)
N/A 

>  <Target> (814)
c-Met, ALK

>  <Form> (814)
Free Base

>  <CAS> (814)
877399-52-5, 877399-53-6 (acetate)

>  <URL> (814)
http://www.selleckchem.com/products/PF-2341066.html

$$$$
Eltrombopag diethanolamine salt.cdx
csChFnd80/03062013462D

 41 42  0  0  0  0  0  0  0  0999 V2000
    9.9779    8.6188    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1904    9.3188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3986    8.6212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6068    9.3188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6238    6.5771    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.8362    7.2771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0444    6.5795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2526    7.2771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0571    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0571    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2696    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4820    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4820    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2696    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2696    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6902    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9027    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1151    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1151    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9027    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6902    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3233    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5316    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3233    0.7049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8489    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6407    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4325    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2861    4.1899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9167    4.4810    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2167    3.2685    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1535    2.2281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8634    0.8635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3493    5.7555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3229    5.1234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1722    6.8881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6027    8.1671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2104    8.3134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3875    7.1808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9569    5.9018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6429    9.5880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.3266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 14 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
 18 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
  9 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 27  1  0  0  0  0
 31 32  1  0  0  0  0
 29 33  1  0  0  0  0
 28 34  2  0  0  0  0
 33 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 33  1  0  0  0  0
 37 40  1  0  0  0  0
 38 41  1  0  0  0  0
M  END
>  <Mol_ID> (815)
1551

>  <Formula> (815)
C29H36N6O6

>  <MolWeight> (815)
564.63274

>  <Cat> (815)
S2229

>  <Name> (815)
Eltrombopag olamine

>  <Synonyms> (815)
SB-497115-GR, SB497115

>  <Target> (815)
Thrombin

>  <Form> (815)
diolamine

>  <CAS> (815)
496775-62-3

>  <URL> (815)
http://www.selleckchem.com/products/Eltrombopag-SB-497115-GR.html

$$$$
Eltrombopag (Promacta).cdx
csChFnd80/03062013462D

 33 36  0  0  0  0  0  0  0  0999 V2000
    6.4301    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4301    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6425    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8549    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8549    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6425    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0674    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2798    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4922    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4922    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2798    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0674    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7047    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9171    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7047    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6425    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2176    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0052    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1736    3.2263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5960    4.5610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4571    5.3752    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3308    4.5436    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7737    3.2155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9241    5.0039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4463    6.7752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9595    2.0766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6533    7.4845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6426    8.8844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    9.5751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2178    8.8658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2285    7.4658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.5564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4140   10.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
  6 16  1  0  0  0  0
  1 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 19  1  0  0  0  0
 20 24  2  0  0  0  0
 21 25  1  0  0  0  0
 23 26  1  0  0  0  0
 25 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 25  1  0  0  0  0
 30 32  1  0  0  0  0
 29 33  1  0  0  0  0
M  END
>  <Mol_ID> (816)
1552

>  <Formula> (816)
C25H22N4O4

>  <MolWeight> (816)
442.46658

>  <Cat> (816)
S4502

>  <Name> (816)
Eltrombopag

>  <Synonyms> (816)
N/A

>  <Target> (816)
Thrombin

>  <Form> (816)
Free Base

>  <CAS> (816)
496775-61-2

>  <URL> (816)
http://www.selleckchem.com/products/eltrombopag.html

$$$$
S3027.cdx
csChFnd80/03062013462D

 39 40  0  0  0  0  0  0  0  0999 V2000
    7.2746    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    9.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.6000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 Ca  0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8283    3.1570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8983    1.9670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  8  1  0  0  0  0
  3 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 25  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 32  1  0  0  0  0
M  END
>  <Mol_ID> (817)
1554

>  <Formula> (817)
C30H30CaO8

>  <MolWeight> (817)
558.6324

>  <Cat> (817)
S3027

>  <Name> (817)
Fenoprofen calcium hydrate

>  <Synonyms> (817)
N/A

>  <Target> (817)
Immunology & Inflammation related

>  <Form> (817)
Calcium dihydrate salt

>  <CAS> (817)
71720-56-4

>  <URL> (817)
http://www.selleckchem.com/products/fenoprofen-calcium-hydrate.html

$$$$
Gossypol-a ceticacid.cdx
csChFnd80/03062013462D

 44 46  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    6.9854    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.9854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.2879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    6.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    2.7951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1160    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1160    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    2.0976    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3242    6.9879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    8.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    9.0830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    9.0830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1603    0.0656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3727    0.7656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5809    0.0681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3727    2.1608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
  8 16  1  0  0  0  0
  6 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 10 20  1  0  0  0  0
  9 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 21  1  0  0  0  0
 26 27  1  0  0  0  0
 22 28  1  0  0  0  0
 23 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 24  1  0  0  0  0
 29 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 30 36  1  0  0  0  0
 31 37  1  0  0  0  0
 32 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  2  0  0  0  0
M  END
>  <Mol_ID> (818)
1558

>  <Formula> (818)
C32H34O10

>  <MolWeight> (818)
578.60636

>  <Cat> (818)
S2303

>  <Name> (818)
gossypol-Acetic acid

>  <Synonyms> (818)
Pogosin, AT101

>  <Target> (818)
Dehydrogenase

>  <Form> (818)
Acetate

>  <CAS> (818)
12542-36-8

>  <URL> (818)
http://www.selleckchem.com/products/Gossypol.html

$$$$
S1096-JNJ26481585.cdx
csChFnd80/03062013462D

 31 32  0  0  0  0  0  0  0  0999 V2000
    8.4322    8.0146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4422    7.0247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8046    5.6724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1569    5.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1468    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7845    7.6523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7924    4.0626    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1752    4.2816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3942    5.6644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1569    2.8152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6416    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8541    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.0665    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2789    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2789    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4914    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7038    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.7038    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4914    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9162    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9162    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.1287    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3411    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3411    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1287    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.5535    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5535    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.7660    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.9784    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7561   23.4830    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   23.4830    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  7 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 14  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 20  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
>  <Mol_ID> (819)
1559

>  <Formula> (819)
C21H28Cl2N6O2

>  <MolWeight> (819)
467.39202

>  <Cat> (819)
S1096

>  <Name> (819)
Quisinostat (JNJ-26481585) 2HCl

>  <Synonyms> (819)
N/A

>  <Target> (819)
HDAC

>  <Form> (819)
Dihydrochloride

>  <CAS> (819)
875320-31-3

>  <URL> (819)
http://www.selleckchem.com/products/JNJ-26481585.html

$$$$
BMS-599626 (AC480).cdx
csChFnd80/03062013462D

 39 44  0  0  0  0  0  0  0  0999 V2000
   10.5349    4.3289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5349    2.9289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7474    2.2289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9598    2.9289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9598    4.3289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7474    5.0289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2035    4.7615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3806    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2035    2.4963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7723    6.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7474    6.4240    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9556    7.1216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1680    6.4216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3805    7.1216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3805    8.5216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1680    9.2216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9556    8.5216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7120    6.6890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5349    7.8216    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.7120    8.9542    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.1431   10.2811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5077   10.5711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4445    9.5307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8139    9.8218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2465   11.1533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3098   12.1937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9404   11.9026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7409   13.5206    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.9854    3.6289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2879    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8927    2.4207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9854    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1951    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    1.2124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  2  1  0  0  0  0
  7 10  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 14 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 15  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 22  1  0  0  0  0
 26 28  1  0  0  0  0
  8 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 31 33  1  0  0  0  0
 34 33  1  1  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 34  1  0  0  0  0
M  END
>  <Mol_ID> (820)
1560

>  <Formula> (820)
C27H27FN8O3

>  <MolWeight> (820)
530.5534832

>  <Cat> (820)
S1056

>  <Name> (820)
AC480 (BMS-599626)

>  <Synonyms> (820)
N/A

>  <Target> (820)
HER2

>  <Form> (820)
Free Base

>  <CAS> (820)
714971-09-2

>  <URL> (820)
http://www.selleckchem.com/products/BMS-599626.html

$$$$
6-Mercaptopurine monohydrate.cdx
csChFnd80/03062013462D

 11 11  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.4187    1.7570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  4  7  1  0  0  0  0
  6 10  2  0  0  0  0
M  END
>  <Mol_ID> (821)
1561

>  <Formula> (821)
C5H6N4OS

>  <MolWeight> (821)
170.19234

>  <Cat> (821)
S4504

>  <Name> (821)
6-Mercaptopurine (6-MP) Monohydrate

>  <Synonyms> (821)
N/A

>  <Target> (821)
DNA/RNA Synthesis

>  <Form> (821)
Monohydrate

>  <CAS> (821)
6112-76-1

>  <URL> (821)
http://www.selleckchem.com/products/6-mercaptopurine-6-mp-monohydrate.html

$$$$
Flavopiridol hydrochloride.cdx
csChFnd80/03062013462D

 29 32  0  0  0  0  0  0  0  0999 V2000
    1.2082    7.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    7.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    7.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    9.7854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    9.7854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2082    3.4951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.8927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
 10 11  2  0  0  0  0
  6 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 14  1  0  0  0  0
 14 20  1  6  0  0  0
 15 21  1  1  0  0  0
 17 22  1  0  0  0  0
  8 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
 24 29  1  0  0  0  0
M  END
>  <Mol_ID> (822)
1563

>  <Formula> (822)
C21H20ClNO5

>  <MolWeight> (822)
401.8402

>  <Cat> (822)
S1230

>  <Name> (822)
Flavopiridol (Alvocidib)

>  <Synonyms> (822)
NSC 649890 HCl,HMR-1275

>  <Target> (822)
CDK

>  <Form> (822)
Free Base

>  <CAS> (822)
146426-40-6

>  <URL> (822)
http://www.selleckchem.com/products/Flavopiridol.html

$$$$
Nolvadex (Tamoxifen Citrate).cdx
csChFnd80/03062013462D

 41 42  0  0  0  0  0  0  0  0999 V2000
    6.0368    8.3731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0302    7.3797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3872    7.7433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7508    9.1003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7574   10.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4004    9.7301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1031    9.4627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0930    8.4727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4453    8.8351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7307    7.1204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4353    7.8451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3737    6.7568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0101    5.3998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0035    4.4064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3605    4.7700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7241    6.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6845    8.0108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6945    9.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3422    8.6384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    9.6283    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.2660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7146   10.9806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4654   10.8150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8224   11.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1861   12.5356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1927   13.5290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8356   13.1654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4720   11.8084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8781    1.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8781    2.8049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6656    0.7049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0905    0.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3029    1.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5154    0.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7278    1.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7278    2.8049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9402    0.7049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3029    2.8049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5154    3.5049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0905    3.5049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3029    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 10  1  0  0  0  0
  1 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
  7 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
 29 32  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 33 38  1  0  0  0  0
 33 41  1  0  0  0  0
 32 33  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
M  END
>  <Mol_ID> (823)
1564

>  <Formula> (823)
C32H37NO8

>  <MolWeight> (823)
563.63808

>  <Cat> (823)
S1238

>  <Name> (823)
Tamoxifen

>  <Synonyms> (823)
10540-29-1

>  <Target> (823)
Estrogen/progestogen Receptor

>  <Form> (823)
Free Base

>  <CAS> (823)
ICI 46474

>  <URL> (823)
http://www.selleckchem.com/products/Nolvadex.html

$$$$
Vinblastine sulfate.cdx
csChFnd80/03062013462D

 67 74  0  0  0  0  0  0  0  0999 V2000
   10.3017    8.1853    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   11.5141    8.8853    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.2230   10.2547    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8307   10.4011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2613    9.1221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8456    8.4527    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.8860    9.3895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5949   10.7589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2634   11.1915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3017    9.5853    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6615   11.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3745   10.2107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3017    6.7853    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.5141    6.0853    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.7266    6.7853    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.7165    5.7954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0587    5.1678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0688    6.1577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4311    7.5100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5041    5.0954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5141    4.6853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3059    3.9878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7223    3.9878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7223    2.5926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9017    8.1853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9017    6.7853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6017    5.5729    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3017    5.3853    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9017    4.3605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6892    8.8853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4768    8.1853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4768    6.7853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6892    6.0853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2686    6.0878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2686    4.6926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   11.5014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.1014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.4014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   10.1014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   11.5014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   12.2014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    9.6688    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793   10.8014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564   11.9340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1875   13.2609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5521   13.5509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9832   14.8778    0.0000 N   0  0  1  0  0  0  0  0  0  0  0  0
    7.3479   15.1679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9744   10.8014    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6720   12.0096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0671   12.0096    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.0570   12.9996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2814   14.1311    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.3776   14.9941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6237   14.7587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6337   13.7687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0671   10.6096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1957   14.1778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9416    5.4785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1540    6.1785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3623    5.4809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7334    6.1760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9520    1.3951    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.9520    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9520    2.7903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5569    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3472    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  3  1  0  0  0  0
  2 10  1  6  0  0  0
  6 12  1  6  0  0  0
  1 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15  6  1  0  0  0  0
 15 16  1  1  0  0  0
 14 20  1  1  0  0  0
 14 21  1  6  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
  1 25  1  0  0  0  0
 25 26  1  0  0  0  0
 13 27  1  0  0  0  0
 26 27  1  0  0  0  0
 13 28  1  1  0  0  0
 27 29  1  0  0  0  0
 25 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 26  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 36  1  0  0  0  0
 39 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 40  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 47 46  1  1  0  0  0
 47 48  1  0  0  0  0
 43 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 49 31  1  6  0  0  0
 48 53  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  1  0  0  0
 53 56  1  6  0  0  0
 51 57  1  6  0  0  0
 47 58  1  0  0  0  0
 51 58  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  2  0  0  0  0
 59 62  1  0  0  0  0
 49 60  1  1  0  0  0
 11 12  1  0  0  0  0
 16 18  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 55 56  1  0  0  0  0
 63 64  2  0  0  0  0
 63 65  2  0  0  0  0
 63 66  1  0  0  0  0
 63 67  1  0  0  0  0
M  END
>  <Mol_ID> (824)
1565

>  <Formula> (824)
C46H60N4O13S

>  <MolWeight> (824)
909.0526

>  <Cat> (824)
S4505

>  <Name> (824)
Vinblastine sulfate

>  <Synonyms> (824)
NSC49842

>  <Target> (824)
Microtubule Associated

>  <Form> (824)
Free Base

>  <CAS> (824)
143-67-9

>  <URL> (824)
http://www.selleckchem.com/products/vinblastine-sulfate.html

$$$$
Acetazolamide.cdx
csChFnd80/03062013462D

 13 13  0  0  0  0  0  0  0  0999 V2000
    3.7037    1.7468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8408    0.9301    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.9689    1.7592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5290    3.0883    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1291    3.0806    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3027    1.3338    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3746    1.3069    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7281    2.6676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8774    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6365    0.9085    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3291    2.2380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6127    3.6090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  1  2  0  0  0  0
  3  6  1  0  0  0  0
  1  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
M  END
>  <Mol_ID> (825)
1566

>  <Formula> (825)
C4H6N4O3S2

>  <MolWeight> (825)
222.24544

>  <Cat> (825)
S4506

>  <Name> (825)
Acetazolamide

>  <Synonyms> (825)
Diamox

>  <Target> (825)
Carbonic Anhydrase

>  <Form> (825)
Free Base

>  <CAS> (825)
59-66-5

>  <URL> (825)
http://www.selleckchem.com/products/acetazolamide.html

$$$$
Pentamidine isethionate.cdx
csChFnd80/03062013462D

 39 38  0  0  0  0  0  0  0  0999 V2000
    2.4249    9.0417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.6368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    6.9344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    7.6368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    9.0417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    9.7441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.6368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.5368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    9.7417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2873    9.0393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4997    9.7393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7121    9.0393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9246    9.7393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1370    9.0393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3495    9.7393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5619    9.0393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5619    7.6344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7785    6.9319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9952    7.6344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9952    9.0393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7785    9.7417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2076    6.9344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2076    5.5344    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.4201    7.6344    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0562    0.5832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2728    1.2856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4853    0.5856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6977    1.2856    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.9143    1.9880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9977    2.4980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3977    0.0732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9830    0.5100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1996    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4121    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6245    1.2124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   16.8412    1.9149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9245    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3245    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 29 32  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  2  0  0  0  0
 36 39  2  0  0  0  0
M  END
>  <Mol_ID> (826)
1577

>  <Formula> (826)
C23H36N4O10S2

>  <MolWeight> (826)
592.68274

>  <Cat> (826)
S4007

>  <Name> (826)
Pentamidine isethionate

>  <Synonyms> (826)
N/A

>  <Target> (826)
Others

>  <Form> (826)
Free Base

>  <CAS> (826)
140-64-7

>  <URL> (826)
http://www.selleckchem.com/products/pentamidine-isethionate.html

$$$$
Bithionol.cdx
csChFnd80/03062013462D

 19 20  0  0  0  0  0  0  0  0999 V2000
    3.6453    3.4791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8577    4.1791    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4173    4.1867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6380    2.1379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0732    3.4773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4173    5.5867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4814    1.4193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2663    4.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1083    2.0947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2023    2.1028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2129    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4814    0.0199    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.5058    3.4808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2663    5.6032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3604    1.3996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5081    2.1147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7182    4.1808    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.3604    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 11  2  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  2  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 16 19  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Mol_ID> (827)
1591

>  <Formula> (827)
C12H6Cl4O2S

>  <MolWeight> (827)
356.05184

>  <Cat> (827)
S4552

>  <Name> (827)
Bithionol

>  <Synonyms> (827)
Actamer

>  <Target> (827)
cAMP

>  <Form> (827)
Free Base

>  <CAS> (827)
97-18-7

>  <URL> (827)
http://www.selleckchem.com/products/bithionol.html

$$$$
Danthron.cdx
csChFnd80/03062013462D

 18 20  0  0  0  0  0  0  0  0999 V2000
    2.4399    3.4932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4399    2.1134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6380    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2216    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6380    1.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2216    1.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8360    3.4932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6380    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2216    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8360    2.1134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6380    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0543    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0543    1.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2759    3.4932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0543    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2759    2.1134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  2  0  0  0  0
  6 13  2  0  0  0  0
  7 14  2  0  0  0  0
  7 11  1  0  0  0  0
  9 13  1  0  0  0  0
 11 15  2  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 18  2  0  0  0  0
M  END
>  <Mol_ID> (828)
1595

>  <Formula> (828)
C14H8O4

>  <MolWeight> (828)
240.21092

>  <Cat> (828)
S4561

>  <Name> (828)
Danthron

>  <Synonyms> (828)
chrysazin, Antrapurol

>  <Target> (828)
Others

>  <Form> (828)
Free Base

>  <CAS> (828)
117-10-2

>  <URL> (828)
http://www.selleckchem.com/products/danthron.html

$$$$
Pantoprazole sodium.cdx
csChFnd80/03062013462D

 27 28  0  0  0  0  0  0  0  0999 V2000
    6.1061    3.2492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1061    1.8346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4621    3.6645    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9055    3.9240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4621    1.3806    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
    4.9055    1.1145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2406    2.5289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7115    3.2492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7115    1.8346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6358    2.5289    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
    2.4788    3.9565    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3497    1.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3497    3.7099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2329    3.2492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7384    1.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.9565    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2329    1.8346    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.4390    2.5289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4390    0.1279    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.8211    2.5289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6864    3.7618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8211    0.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5413    1.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5673    3.7618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4066    4.9815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1700    3.9563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1140    0.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  5  7  1  0  0  0  0
  6  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8  9  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  2  0  0  0  0
 15 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  2  0  0  0  0
 20 23  2  0  0  0  0
 20 24  1  0  0  0  0
 21 25  1  0  0  0  0
 22 23  1  0  0  0  0
 24 26  1  0  0  0  0
M  END
>  <Mol_ID> (829)
1598

>  <Formula> (829)
C16H14F2N3NaO4S

>  <MolWeight> (829)
405.3516364

>  <Cat> (829)
S4538

>  <Name> (829)
Pantoprazole sodium

>  <Synonyms> (829)
SKF96022 sodium, BY-1023 sodium

>  <Target> (829)
Proton Pump

>  <Form> (829)
Free Base

>  <CAS> (829)
138786-67-1

>  <URL> (829)
http://www.selleckchem.com/products/pantoprazole-sodium.html

$$$$
Methylene Blue.cdx
csChFnd80/03062013462D

 21 22  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.4000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0477    3.0335    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  6 10  2  0  0  0  0
  7 11  2  0  0  0  0
  7  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 10  1  0  0  0  0
  9 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  2  0  0  0  0
 14 18  2  0  0  0  0
 14 17  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
M  END
>  <Mol_ID> (830)
1600

>  <Formula> (830)
C16H18ClN3S

>  <MolWeight> (830)
319.85222

>  <Cat> (830)
S4535

>  <Name> (830)
Methylene Blue

>  <Synonyms> (830)
Basic Blue 9, Tetramethylthionine chloride, methylthioninium chloride, CI-52015

>  <Target> (830)
Others

>  <Form> (830)
Free Base

>  <CAS> (830)
61-73-4

>  <URL> (830)
http://www.selleckchem.com/products/methylene-blue.html

$$$$
S4571 Hexylresorcinol.cdx
csChFnd80/03062013462D

 14 14  0  0  0  0  0  0  0  0999 V2000
    3.6570    2.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4466    1.3998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6483    3.5115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8693    1.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2208    2.0973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4466    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    4.2091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0844    2.1142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    3.4966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2952    1.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5082    2.1154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7201    1.4157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9325    2.1157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
>  <Mol_ID> (831)
1603

>  <Formula> (831)
C12H18O2

>  <MolWeight> (831)
194.27012

>  <Cat> (831)
S4571

>  <Name> (831)
Hexylresorcinol

>  <Synonyms> (831)
4-Hexylresorcinol

>  <Target> (831)
Tyrosinase

>  <Form> (831)
Free Base

>  <CAS> (831)
136-77-6

>  <URL> (831)
http://www.selleckchem.com/products/hexylresorcinol.html

$$$$

csChFnd80/03062013462D

 32 33  0  0  0  0  0  0  0  0999 V2000
   13.1579    2.0990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9605    2.8089    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1498    0.6885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3836    2.7782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7262    2.1216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9765    4.2107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9321    0.0008    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.3272    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5810    2.0684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7225    0.7235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5246    2.8273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1983    4.8941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5819    0.6826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7822    2.7566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5088    0.0232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2985    2.1398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2141    6.2796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0095    3.8854    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.7651    1.7461    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.8441    3.6511    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.2823    0.7381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4068    6.9597    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.6082    6.2454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4230    8.3615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8300    6.9290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6448    9.0451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8463    8.3391    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.0728    9.0433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2822    8.3206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5080    8.9999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7222   28.9671    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   28.9671    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 10  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 13  2  0  0  0  0
 10 15  1  0  0  0  0
 11 16  2  0  0  0  0
 12 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  2  0  0  0  0
 16 21  1  0  0  0  0
 17 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
M  END
>  <Mol_ID> (832)
1604

>  <Formula> (832)
C22H28Cl2F3N3OS

>  <MolWeight> (832)
510.4434296

>  <Cat> (832)
S4569

>  <Name> (832)
Fluphenazine (dihydrochloride)

>  <Synonyms> (832)
Prolixin

>  <Target> (832)
Dopamine Receptor

>  <Form> (832)
dihydrochloride

>  <CAS> (832)
146-56-5

>  <URL> (832)
http://www.selleckchem.com/products/fluphenazine-dihydrochloride.html

$$$$
Xylitol.cdx
csChFnd80/03062013462D

 10  9  0  0  0  0  0  0  0  0999 V2000
    7.2746    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  6  0  0  0
  3  5  1  0  0  0  0
  5  6  1  6  0  0  0
  5  7  1  0  0  0  0
  7  8  1  6  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
>  <Mol_ID> (833)
1615

>  <Formula> (833)
C5H12O5

>  <MolWeight> (833)
152.14578

>  <Cat> (833)
S4546

>  <Name> (833)
Xylitol

>  <Synonyms> (833)
Adonitol, Ribitol, Xylite, D-Xylitol, Adonite

>  <Target> (833)
Others

>  <Form> (833)
Free Base

>  <CAS> (833)
87-99-0

>  <URL> (833)
http://www.selleckchem.com/products/xylitol.html

$$$$
Urethane.cdx
csChFnd80/03062013462D

  6  5  0  0  0  0  0  0  0  0999 V2000
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
M  END
>  <Mol_ID> (834)
1616

>  <Formula> (834)
C3H7NO2

>  <MolWeight> (834)
89.09318

>  <Cat> (834)
S4544

>  <Name> (834)
Urethane

>  <Synonyms> (834)
Carbamic acid ethyl ester, Ethyl carbamate, Ethylurethane

>  <Target> (834)
Others

>  <Form> (834)
Free Base

>  <CAS> (834)
51-79-6

>  <URL> (834)
http://www.selleckchem.com/products/urethane.html

$$$$
S4591 Nitroxoline.cdx
csChFnd80/03062013462D

 14 15  0  0  0  0  0  0  0  0999 V2000
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 10  1  0  0  0  0
  8 13  2  0  0  0  0
  8 14  1  0  0  0  0
  9 12  2  0  0  0  0
M  END
>  <Mol_ID> (835)
1620

>  <Formula> (835)
C9H6N2O3

>  <MolWeight> (835)
190.15554

>  <Cat> (835)
S4591

>  <Name> (835)
Nitroxoline

>  <Synonyms> (835)
8-Hydroxy-5-nitroquinoline, 5-nitroquinolin-8-ol, 5-Nitro-8-quinolinol|5-Nitro-8-hydroxyquinoline

>  <Target> (835)
Topoisomerase

>  <Form> (835)
Free Base

>  <CAS> (835)
4008-48-4

>  <URL> (835)
http://www.selleckchem.com/products/nitroxoline.html

$$$$
S4583 Butamben.cdx
csChFnd80/03062013462D

 14 14  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
>  <Mol_ID> (836)
1625

>  <Formula> (836)
C11H15NO2

>  <MolWeight> (836)
193.2423

>  <Cat> (836)
S4583

>  <Name> (836)
Butamben

>  <Synonyms> (836)
Butyl 4-aminobenzoate

>  <Target> (836)
Others

>  <Form> (836)
Free Base

>  <CAS> (836)
94-25-7

>  <URL> (836)
http://www.selleckchem.com/products/butamben.html

$$$$
S4576 Sulfabenzamide.cdx
csChFnd80/03062013462D

 19 20  0  0  0  0  0  0  0  0999 V2000
    3.6356    2.1044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8474    2.8040    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4240    2.8040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6356    0.7032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0592    3.5037    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5472    1.5920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1479    4.0156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2115    2.1040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4219    0.0025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2712    2.8039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2115    0.6995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4829    3.5035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2712    1.4045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4829    4.9119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9227    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7065    5.6183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9227    4.9097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  2  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Mol_ID> (837)
1627

>  <Formula> (837)
C13H12N2O3S

>  <MolWeight> (837)
276.31098

>  <Cat> (837)
S4576

>  <Name> (837)
Sulfabenzamide

>  <Synonyms> (837)
Sultrin, N-Sulfanilylbenzamide

>  <Target> (837)
Antifection

>  <Form> (837)
Free Base

>  <CAS> (837)
127-71-9

>  <URL> (837)
http://www.selleckchem.com/products/sulfabenzamide.html

$$$$
S4632 Hexachlorophene.cdx
csChFnd80/03062013462D

 21 22  0  0  0  0  0  0  0  0999 V2000
    5.8674    3.7100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6534    2.3537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6676    5.0845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1583    3.1923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8344    2.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7574    5.9569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2676    4.0941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3683    1.8081    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1954    3.6314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1229    1.2343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0377    5.4590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5459    7.3408    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.5775    3.6000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7683    3.6789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7389    1.2307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7832    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0324    2.5007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1079    4.9134    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0416    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.4785    5.8234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9343    4.8205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 11  2  0  0  0  0
  9 14  1  0  0  0  0
 10 15  2  0  0  0  0
 10 16  1  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 15 17  1  0  0  0  0
  3 20  1  0  0  0  0
  9 21  1  0  0  0  0
M  END
>  <Mol_ID> (838)
1633

>  <Formula> (838)
C13H6Cl6O2

>  <MolWeight> (838)
406.90354

>  <Cat> (838)
S4632

>  <Name> (838)
Hexachlorophene

>  <Synonyms> (838)
Hexachlorofen, Fostril, Nabac, pHisoHex

>  <Target> (838)
Potassium Channel

>  <Form> (838)
Free Base

>  <CAS> (838)
70-30-4

>  <URL> (838)
http://www.selleckchem.com/products/hexachlorophene.html

$$$$
S4635 Cyproheptadine hydrochloride.cdx
csChFnd80/03062013462D

 24 25  0  0  0  0  0  0  0  0999 V2000
    3.9188    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1983    6.2263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6393    6.2263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9188    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4917    7.5723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1883    5.2363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3459    7.5723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6493    5.2363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7064    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1312    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6188    8.6669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8476    8.0038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5442    5.6679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2188    8.6669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9899    8.0038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2934    5.6679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7064    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1312    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8376    7.0139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9188    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9188    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3603    1.0706    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
    9.1832    2.6748    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  2  0  0  0  0
  7 14  1  0  0  0  0
  7 15  2  0  0  0  0
  8 16  1  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
 11 14  2  0  0  0  0
 12 19  2  0  0  0  0
 13 19  1  0  0  0  0
 15 20  1  0  0  0  0
 16 20  2  0  0  0  0
 17 21  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
A   23
?1.5H2O?
M  END
>  <Mol_ID> (839)
1642

>  <Formula> (839)
C21H22ClNR

>  <MolWeight> (839)
323.85908

>  <Cat> (839)
S4635

>  <Name> (839)
Cyproheptadine hydrochloride

>  <Synonyms> (839)
Periactin hydrochloride, Peritol

>  <Target> (839)
5-HT Receptor

>  <Form> (839)
Hydrochloride Sesquihydrate

>  <CAS> (839)
41354-29-4

>  <URL> (839)
http://www.selleckchem.com/products/cyproheptadine-hydrochloride.html

$$$$
S4610 Mebendazole.cdx
csChFnd80/03062013462D

 22 24  0  0  0  0  0  0  0  0999 V2000
    7.2453    2.1045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2453    0.6959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0624    2.7874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5933    2.5145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5754    0.2465    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0401    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8716    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4104    1.3697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8170    0.7062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6223    2.8212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8104    1.3697    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4484    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6223    4.2650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5093    2.5803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2045    2.8616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4484    0.7816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9104    2.5803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8098    3.7918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2131    0.0684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6101    3.7923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7 10  1  0  0  0  0
  7  9  1  0  0  0  0
  8 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 20  2  0  0  0  0
 17 21  1  0  0  0  0
 19 22  2  0  0  0  0
 20 22  1  0  0  0  0
M  END
>  <Mol_ID> (840)
1644

>  <Formula> (840)
C16H13N3O3

>  <MolWeight> (840)
295.29272

>  <Cat> (840)
S4610

>  <Name> (840)
Mebendazole

>  <Synonyms> (840)
Vermox, Telmin, Pantelmin, Mebenvet

>  <Target> (840)
Antifection

>  <Form> (840)
Free Base

>  <CAS> (840)
31431-39-7

>  <URL> (840)
http://www.selleckchem.com/products/mebendazole.html

$$$$
S4603 Gallic acid.cdx
csChFnd80/03062013462D

 12 12  0  0  0  0  0  0  0  0999 V2000
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6  9  1  0  0  0  0
  9 12  1  0  0  0  0
M  END
>  <Mol_ID> (841)
1646

>  <Formula> (841)
C7H6O5

>  <MolWeight> (841)
170.11954

>  <Cat> (841)
S4603

>  <Name> (841)
Gallic acid

>  <Synonyms> (841)
3,4,5-Trihydroxybenzoic acid, Gallate, Benzoic acid

>  <Target> (841)
ROS

>  <Form> (841)
Free Base

>  <CAS> (841)
149-91-7

>  <URL> (841)
http://www.selleckchem.com/products/gallic-acid.html

$$$$
S4609 Diflunisal.cdx
csChFnd80/03062013462D

 18 19  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  2  0  0  0  0
  9 12  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 13  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  2  0  0  0  0
M  END
>  <Mol_ID> (842)
1647

>  <Formula> (842)
C13H8F2O3

>  <MolWeight> (842)
250.1976264

>  <Cat> (842)
S4609

>  <Name> (842)
Diflunisal

>  <Synonyms> (842)
Dolobid, Dolobis, Flovacil, Fluniget

>  <Target> (842)
COX

>  <Form> (842)
Free Base

>  <CAS> (842)
22494-42-4

>  <URL> (842)
http://www.selleckchem.com/products/diflunisal.html

$$$$
S4650 Atipamezole.cdx
csChFnd80/03062013462D

 16 18  0  0  0  0  0  0  0  0999 V2000
    4.6235    2.8173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6617    1.9193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8040    3.9201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8040    1.6801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6135    3.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5497    0.5448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0335    2.2293    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4419    3.5198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4419    2.0803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3234    5.1529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8114    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7421    1.0276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2411    4.2396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2411    1.4010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  2  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8  9  2  0  0  0  0
  9 14  1  0  0  0  0
 11 12  2  0  0  0  0
 13 15  2  0  0  0  0
 14 16  2  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Mol_ID> (843)
1655

>  <Formula> (843)
C14H16N2

>  <MolWeight> (843)
212.29024

>  <Cat> (843)
S4650

>  <Name> (843)
Atipamezole

>  <Synonyms> (843)
MPV-1248, MPV1248, MPV 1248, Antisedan

>  <Target> (843)
Adrenergic Receptor

>  <Form> (843)
Free Base

>  <CAS> (843)
104054-27-5

>  <URL> (843)
http://www.selleckchem.com/products/atipamezole.html

$$$$
S4641 Tedizolid Phosphate.cdx
csChFnd80/03062013462D

 31 34  0  0  0  0  0  0  0  0999 V2000
   15.2414    3.4663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9099    3.8989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0871    2.7663    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.9100    1.6338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2414    2.0663    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.4773    5.2304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3740    1.2434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6530    1.8128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6871    2.7663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9871    1.5538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5871    1.5538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8871    2.7663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5871    3.9788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9871    3.9788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8871    0.3414    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.6871    2.7663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3871    3.9788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7871    3.9788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4871    2.7663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7871    1.5539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3871    1.5539    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4641    3.8989    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326    3.4663    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326    2.0663    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4641    1.6338    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2871    2.7663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7856    0.9899    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   17.7956    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.7755    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.6948    2.0545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  2  0  0  0  0
  7  8  1  0  0  0  0
  5  7  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  9 14  2  0  0  0  0
 11 15  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 16 21  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 22 26  2  0  0  0  0
 23 27  1  0  0  0  0
 16 26  1  0  0  0  0
 12 19  1  0  0  0  0
  3  9  1  0  0  0  0
  8 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
M  END
>  <Mol_ID> (844)
1658

>  <Formula> (844)
C17H16FN6O6P

>  <MolWeight> (844)
450.3177042

>  <Cat> (844)
S4641

>  <Name> (844)
Tedizolid Phosphate

>  <Synonyms> (844)
TR-701FA

>  <Target> (844)
Antifection

>  <Form> (844)
Free Base

>  <CAS> (844)
856867-55-5

>  <URL> (844)
http://www.selleckchem.com/products/tedizolid-phosphate.html

$$$$

csChFnd80/03062013462D

 35 31  0  0  0  0  0  0  0  0999 V2000
   14.0646    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6646    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7646    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7646    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9646    3.6373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9646    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1646    3.6373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.0646    4.8497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0646    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5646    3.6373    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.6646    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8646    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1646    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5646    2.2373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5646    5.0373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2646    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4646    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4646    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9646    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9646    3.6373    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.0646    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0646    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3646    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    3.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2646    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8646    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2587    3.5762    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    2.1670    1.2166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1670    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4646    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5833   29.0241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8611   29.0241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7222   19.3019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   19.3019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  9 11  2  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
 10 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 17  2  0  0  0  0
 13 18  1  0  0  0  0
 16 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  2  0  0  0  0
 21 23  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 26 29  1  0  0  0  0
 26 30  1  0  0  0  0
 26 31  1  0  0  0  0
M  END
>  <Mol_ID> (845)
1670

>  <Formula> (845)
C20H29N2NaO11S

>  <MolWeight> (845)
528.50583

>  <Cat> (845)
S4666

>  <Name> (845)
Sivelestat sodium tetrahydrate

>  <Synonyms> (845)
Sivelestat sodium, ONO5046-Na, Sodium sivelestat, EI546 sodium, LY544349 sodium

>  <Target> (845)
Serine Protease

>  <Form> (845)
Sodium salt tetrahydrate

>  <CAS> (845)
201677-61-4

>  <URL> (845)
http://www.selleckchem.com/products/sivelestat-sodium.html

$$$$
S4651 Etoricoxib.cdx
csChFnd80/03062013462D

 24 26  0  0  0  0  0  0  0  0999 V2000
    8.4871    7.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1871    5.7876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7871    8.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  9  1  2  0  0  0  0
 10  1  2  0  0  0  0
 21  1  1  0  0  0  0
  2  4  1  0  0  0  0
  3  2  2  0  0  0  0
  5  2  1  0  0  0  0
 18  3  1  0  0  0  0
  4  8  1  0  0  0  0
 11  4  2  0  0  0  0
 12  5  2  0  0  0  0
 15  5  1  0  0  0  0
 13  6  1  0  0  0  0
 14  6  2  0  0  0  0
  7 12  1  0  0  0  0
 19  7  2  0  0  0  0
  8 16  1  0  0  0  0
 17  8  2  0  0  0  0
 20 11  1  0  0  0  0
 16 13  2  0  0  0  0
 17 14  1  0  0  0  0
 22 15  2  0  0  0  0
 20 18  2  0  0  0  0
 24 19  1  0  0  0  0
 22 19  1  0  0  0  0
 23 20  1  0  0  0  0
M  END
>  <Mol_ID> (846)
1676

>  <Formula> (846)
C18H15ClN2O2S

>  <MolWeight> (846)
358.8419

>  <Cat> (846)
S4651

>  <Name> (846)
Etoricoxib

>  <Synonyms> (846)
Arcoxia, MK-663, MK-0663, Tauxib, Algix, Nucoxia

>  <Target> (846)
COX

>  <Form> (846)
Free  Base

>  <CAS> (846)
202409-33-4

>  <URL> (846)
http://www.selleckchem.com/products/etoricoxib.html

$$$$
S4646 Ciclesonide.cdx
csChFnd80/03062013462D

 43 48  0  0  0  0  0  0  0  0999 V2000
    8.8953    4.4001    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4669    4.1699    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.5254    3.1240    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.9594    5.3601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4062    6.1532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3376    2.7363    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2092    4.8901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4669    5.5698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5472    2.1458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9060    3.2867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1899    4.6496    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0539    6.5155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3961    7.1431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.0719    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9131    4.2180    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.4677    5.2217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6915    7.8678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8836    2.8506    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0785    0.7084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0512    5.3212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5866    4.4004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5994    6.6031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3392    8.2302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6411    2.1163    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8515    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8586    4.9719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8674    7.1762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3493    7.2402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9769    9.5825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6460    0.7217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4191    2.8247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6411    4.3563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9980    6.3594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7116    5.8879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9970    7.6026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4239    0.0161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2010    2.1214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3376    0.4964    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8836    1.4506    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    3.4719    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2254    4.3365    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  1  5  1  1  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  1  0  0  0
  3  9  1  0  0  0  0
  3 10  1  6  0  0  0
  4 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  2  0  0  0  0
  6 14  1  0  0  0  0
  6  9  1  0  0  0  0
  6 40  1  6  0  0  0
  7 15  1  0  0  0  0
 10 11  1  0  0  0  0
 11 16  1  6  0  0  0
 12 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 15 20  1  1  0  0  0
 15 18  1  0  0  0  0
 16 21  1  0  0  0  0
 16 22  1  0  0  0  0
 17 23  1  0  0  0  0
 18 24  1  0  0  0  0
 19 25  1  0  0  0  0
 21 26  1  0  0  0  0
 22 27  1  0  0  0  0
 23 28  1  0  0  0  0
 23 29  2  0  0  0  0
 24 30  1  0  0  0  0
 24 31  1  0  0  0  0
 24 32  1  1  0  0  0
 25 30  1  0  0  0  0
 26 33  1  0  0  0  0
 27 33  1  0  0  0  0
 28 34  1  0  0  0  0
 28 35  1  0  0  0  0
 30 36  2  0  0  0  0
 31 37  2  0  0  0  0
 36 38  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 18 41  1  6  0  0  0
 14 42  1  1  0  0  0
  3 43  1  1  0  0  0
M  END
>  <Mol_ID> (847)
1678

>  <Formula> (847)
C32H44O7

>  <MolWeight> (847)
540.68756

>  <Cat> (847)
S4646

>  <Name> (847)
Ciclesonide

>  <Synonyms> (847)
Ciclesonide, Alvesco, Omnaris, RPR251526, Zetonna

>  <Target> (847)
Others

>  <Form> (847)
Free Base

>  <CAS> (847)
126544-47-6

>  <URL> (847)
http://www.selleckchem.com/products/ciclesonide.html

$$$$
S4682 Loxoprofen.cdx
csChFnd80/03062013462D

 18 19  0  0  0  0  0  0  0  0999 V2000
    6.3010    2.4215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7010    2.4203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6020    3.6345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    1.2096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4020    3.6322    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.2020    3.6356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    1.2107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7944    3.7774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8336    4.9116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5010    2.4237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0866    5.1466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7304    2.7362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8747    5.8476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1010    2.4249    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.4000    1.2130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4020    3.6379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0990    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 13  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
M  END
>  <Mol_ID> (848)
1681

>  <Formula> (848)
C15H18O3

>  <MolWeight> (848)
246.30162

>  <Cat> (848)
S4682

>  <Name> (848)
Loxoprofen

>  <Synonyms> (848)
Koloxo, Loxoprofene, Loxoprofeno

>  <Target> (848)
COX

>  <Form> (848)
Free Base

>  <CAS> (848)
68767-14-6

>  <URL> (848)
http://www.selleckchem.com/products/loxoprofen.html

$$$$
S4680 Protirelin.cdx
csChFnd80/03062013462D

 26 28  0  0  0  0  0  0  0  0999 V2000
    8.4578    2.1544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5904    1.3315    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4578    3.5544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3252    1.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1578    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9219    1.7641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2454    4.2544    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6703    4.2544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7578    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2843    3.1164    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9119    0.7742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2454    5.6544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0329    3.5544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4578    6.3544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8205    4.2544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6042    7.7467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7368    5.7849    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6081    3.5544    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8205    5.6544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9736    8.0378    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6736    6.8253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4617    2.1620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    4.1238    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0923    1.8710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3923    3.0834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.2297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  6  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  1  0  0  0
  7 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 18 15  1  6  0  0  0
 15 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  2  0  0  0  0
 18 22  1  0  0  0  0
 18 23  1  0  0  0  0
 20 21  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
M  END
>  <Mol_ID> (849)
1682

>  <Formula> (849)
C16H22N6O4

>  <MolWeight> (849)
362.38368

>  <Cat> (849)
S4680

>  <Name> (849)
Protirelin

>  <Synonyms> (849)
Thyroliberin, Lopremone, Synthetic TRH, Thyrotropin-releasing hormone, Rifathyroin

>  <Target> (849)
Others

>  <Form> (849)
Free Base

>  <CAS> (849)
24305-27-9

>  <URL> (849)
http://www.selleckchem.com/products/protirelin.html

$$$$
S4665 Rebeprazole sodium.cdx
csChFnd80/03062013462D

 26 28  0  0  0  0  0  0  0  0999 V2000
    0.6359    5.4210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7622    2.9994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1604    3.0723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7963    4.3196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0340    5.4939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1504    2.0822    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4027    2.7268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1793    4.1009    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6485    2.0984    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
    6.8568    2.7961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6485    0.7032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0651    2.0984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0651    0.7006    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2786    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4917    0.7004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4917    2.1008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2791    2.8009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2791    4.1961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6999    2.7984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9093    2.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1171    2.7975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3257    2.0997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5339    2.7973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7423    2.0996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9350    0.7037    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 18 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
  7 26  1  0  0  0  0
M  END
>  <Mol_ID> (850)
1683

>  <Formula> (850)
C18H20N3NaO3S

>  <MolWeight> (850)
381.42447

>  <Cat> (850)
S4665

>  <Name> (850)
Rebeprazole sodium

>  <Synonyms> (850)
Aciphex Sodium, Dexrabeprazole Sodium, Habeprazole Sodium

>  <Target> (850)
Proton Pump

>  <Form> (850)
sodium salt

>  <CAS> (850)
117976-90-6

>  <URL> (850)
http://www.selleckchem.com/products/rebeprazole-sodium.html

$$$$
S4601 5-Chloro-8-hydroxy-7-iodoquinoline.cdx
csChFnd80/03062013462D

 13 14  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 10  1  0  0  0  0
  9 12  2  0  0  0  0
M  END
>  <Mol_ID> (851)
1685

>  <Formula> (851)
C9H5ClINO

>  <MolWeight> (851)
305.49957

>  <Cat> (851)
S4601

>  <Name> (851)
Clioquinol

>  <Synonyms> (851)
Clioquinol, Iodochlorhydroxyquin, Chinoform

>  <Target> (851)
Antifection

>  <Form> (851)
Free Base

>  <CAS> (851)
130-26-7

>  <URL> (851)
http://www.selleckchem.com/products/5-chloro-8-hydroxy-7-iodoquinoline.html

$$$$
S4669 Benzocaine hydrochloride.cdx
csChFnd80/03062013462D

 13 12  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0722    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (852)
1688

>  <Formula> (852)
C9H12ClNO2

>  <MolWeight> (852)
201.65008

>  <Cat> (852)
S4669

>  <Name> (852)
Benzocaine hydrochloride

>  <Synonyms> (852)
Ethyl 4-aminobenzoate hydrochloride, Benzocaine HCl, Ethyl p-aminobenzoate hydrochloride

>  <Target> (852)
Sodium Channel

>  <Form> (852)
hydrochloride

>  <CAS> (852)
23239-88-5

>  <URL> (852)
http://www.selleckchem.com/products/benzocaine-hydrochloride.html

$$$$
S4667 Lidocaine hydrochloride.cdx
csChFnd80/03062013462D

 18 17  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.2729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.9705    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.2729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.9705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.8778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.2729    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    4.9705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    4.2705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.8729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    2.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3999    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Mol_ID> (853)
1690

>  <Formula> (853)
C14H23ClN2O

>  <MolWeight> (853)
270.79822

>  <Cat> (853)
S4667

>  <Name> (853)
Lidocaine hydrochloride

>  <Synonyms> (853)
	Lidocaine HCL, Lidothesin, Lignocaine hydrochloride, Xyloneural

>  <Target> (853)
Others

>  <Form> (853)
hydrochloride

>  <CAS> (853)
73-78-9

>  <URL> (853)
http://www.selleckchem.com/products/lidocaine-hydrochloride.html

$$$$
S4697 Saxagliptin hydrate.cdx
csChFnd80/03062013462D

 26 29  0  0  0  0  0  0  0  0999 V2000
    0.7000    7.4015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    6.0015    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.9124    5.3015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1249    6.0015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1249    7.4015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    8.1015    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.0000    4.7891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3461    5.1738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7004    4.7891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3461    6.5738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6461    3.9613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3373    5.3015    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5455    5.9991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7538    5.3015    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5455    7.3942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9001    3.9092    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2695    3.6181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9695    4.8305    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0327    5.8709    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.4021    6.1620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2440    4.2631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6016    7.1978    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8633    2.9756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8734    1.9857    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3373    3.9063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3055    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9  4  1  0  0  0  0
  8 10  1  0  0  0  0
 10  6  1  0  0  0  0
  8 11  1  0  0  0  0
  4 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 14  1  0  0  0  0
 18 20  1  0  0  0  0
 20 19  1  0  0  0  0
 18 21  1  6  0  0  0
 19 22  1  6  0  0  0
 16 23  1  1  0  0  0
 23 24  3  0  0  0  0
 12 25  1  1  0  0  0
  3  4  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
>  <Mol_ID> (854)
1693

>  <Formula> (854)
C18H27N3O3

>  <MolWeight> (854)
333.42528

>  <Cat> (854)
S4697

>  <Name> (854)
Saxagliptin hydrate 

>  <Synonyms> (854)
BMS-477118 hydrate, Onglyza hydrate, BMS 477118 hydrate, BMS477118 hydrate

>  <Target> (854)
DPP-4

>  <Form> (854)
hydrate

>  <CAS> (854)
945667-22-1

>  <URL> (854)
http://www.selleckchem.com/products/saxagliptin-hydrate.html

$$$$
Atazanavir.cdx
csChFnd80/03062013462D

 51 53  0  0  0  0  0  0  0  0999 V2000
    1.2167    4.2049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    4.9073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    4.2073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    6.3073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    4.9073    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0706    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    4.9073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    4.2073    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7079    4.9073    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9204    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    4.9073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    6.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    7.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    7.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    7.7073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9246    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1412    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1412    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9246    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    6.3073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3452    4.2073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5577    4.9073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7701    4.2073    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5577    6.3073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9825    4.9073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1950    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4074    4.9073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1950    2.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6198    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5392    8.1986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7559    7.4962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9725    8.1986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9725    9.6035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7559   10.3059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5392    9.6035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3268    7.4986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1850   10.3035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4016    9.6011    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.6183   10.3035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6183   11.7084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4016   12.4108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1850   11.7084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7701    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9825    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5577    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7701    1.4073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  6 14  1  1  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 10 18  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 19  1  0  0  0  0
 11 25  1  1  0  0  0
 13 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 32 34  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 35  1  0  0  0  0
 35 41  1  0  0  0  0
 13 41  1  0  0  0  0
 38 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 42  1  0  0  0  0
 28 48  1  1  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
 48 51  1  0  0  0  0
M  END
>  <Mol_ID> (855)
1695

>  <Formula> (855)
C38H52N6O7

>  <MolWeight> (855)
704.85548

>  <Cat> (855)
S4662

>  <Name> (855)
Atazanavir

>  <Synonyms> (855)
Latazanavir, Zrivada, Reyataz, BMS-232632

>  <Target> (855)
HIV Protease

>  <Form> (855)
Free Base

>  <CAS> (855)
198904-31-3

>  <URL> (855)
http://www.selleckchem.com/products/atazanavir-reyataz.html

$$$$
AT-406.cdx
csChFnd80/03062013462D

 41 44  0  0  0  0  0  0  0  0999 V2000
   12.1603    7.7940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1603    6.3940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3727    5.6940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5851    6.3940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5851    7.7940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3727    8.4940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3727    4.2940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3627    3.3041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3828    3.3041    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.3627    1.9041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5751    1.2041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7875    1.9041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7875    3.3041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5751    4.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2746    3.3041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2846    2.3141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7269    4.3232    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.4269    5.5356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4901    6.5760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2111    6.0066    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3575    4.6142    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1231    6.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7308    6.7413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6533    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9961    4.2609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0841    3.3799    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4764    3.5262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0941    2.3899    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8817    3.0899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6693    2.3899    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8817    4.4899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.7533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.7533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4568    3.0899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6693    0.9899    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6592    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1764    2.3138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  8  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  2  0  0  0  0
 17 15  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 17  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 21  1  0  0  0  0
 26 28  1  1  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 24 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 30 38  1  0  0  0  0
 30 39  1  1  0  0  0
 39 40  1  0  0  0  0
 20 22  1  1  0  0  0
 27 41  2  0  0  0  0
M  END
>  <Mol_ID> (856)
1696

>  <Formula> (856)
C32H43N5O4

>  <MolWeight> (856)
561.71492

>  <Cat> (856)
S2754

>  <Name> (856)
AT-406

>  <Synonyms> (856)
N/A

>  <Target> (856)
IAP

>  <Form> (856)
Free Base

>  <CAS> (856)
1071992-99-8, 1071992-57-8 (HCl)

>  <URL> (856)
http://www.selleckchem.com/products/at-406.html

$$$$
S4686 Escin.cdx
csChFnd80/03062013462D

 79 86  0  0  0  0  0  0  0  0999 V2000
    3.4078    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4078    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6203    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8327    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8327    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6203    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1954    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0452    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6203    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1954    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0452    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1954    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0452    5.6000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2576    6.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2576    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0452    8.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8327    7.7000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8327    6.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6203    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4700    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0452    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3140   10.3917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9727   10.6999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1225    8.3225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000   10.0327    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2000   11.2452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000   12.4576    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1000   12.4576    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4000   11.2452    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1000   10.0327    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4000    8.8203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000   13.6700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000   13.6700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000   13.6700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   11.2452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6825    6.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.8949    5.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.1073    6.3000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   13.1073    7.7000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.8949    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6825    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3198    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5322    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5322    7.7000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.3198    8.4000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   16.7446    8.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.7446    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5322   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3198    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9571    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1695    8.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.1695    9.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.9571   10.5000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   20.3819   10.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.3819   11.9000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.1695   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9571   11.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4695   13.8124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8695   13.8124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5944   12.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.5944    9.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7446    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3819    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3819    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9571    9.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5322    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1073    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9049    4.6101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8848    4.6101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2848    4.6101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.8068   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0192    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8068   11.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.5944   14.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8068   14.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3819   14.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.0192   14.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8068   16.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5944   16.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  1  0  0  0
  5  8  1  1  0  0  0
  3  9  1  1  0  0  0
  2 10  1  6  0  0  0
  4 11  1  6  0  0  0
  7 12  1  0  0  0  0
 13  8  1  6  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 13  1  0  0  0  0
 18 19  1  1  0  0  0
 14 20  1  1  0  0  0
 16 21  1  1  0  0  0
 17 24  1  6  0  0  0
 25 24  1  1  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 25  1  0  0  0  0
 30 31  1  6  0  0  0
 27 32  1  1  0  0  0
 32 33  1  0  0  0  0
 28 34  1  6  0  0  0
 29 35  1  1  0  0  0
 36 20  1  1  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 36  1  0  0  0  0
 38 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 39  1  0  0  0  0
 44 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 48 49  1  0  0  0  0
 49 45  1  0  0  0  0
 46 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 47  1  0  0  0  0
 52 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 53  1  0  0  0  0
 56 58  1  0  0  0  0
 56 59  1  0  0  0  0
 55 60  1  1  0  0  0
 54 61  1  6  0  0  0
 46 62  1  6  0  0  0
 52 63  1  1  0  0  0
 63 64  1  0  0  0  0
 51 65  1  6  0  0  0
 44 66  1  1  0  0  0
 39 67  1  1  0  0  0
 37 68  1  6  0  0  0
 37 69  1  1  0  0  0
 69 70  1  0  0  0  0
 61 71  1  0  0  0  0
 71 72  1  0  0  0  0
 71 73  2  0  0  0  0
 60 74  1  0  0  0  0
 74 75  1  0  0  0  0
 74 76  2  0  0  0  0
 75 77  1  0  0  0  0
 75 78  2  0  0  0  0
 78 79  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
M  END
>  <Mol_ID> (857)
1699

>  <Formula> (857)
C55H86O24

>  <MolWeight> (857)
1131.25694

>  <Cat> (857)
S4690

>  <Name> (857)
Escin

>  <Synonyms> (857)
Aescin

>  <Target> (857)
Immunology & Inflammation related

>  <Form> (857)
Free Base

>  <CAS> (857)
6805-41-0

>  <URL> (857)
http://www.selleckchem.com/products/escin.html

$$$$
TH-302.cdx
csChFnd80/03062013462D

 21 21  0  0  0  0  0  0  0  0999 V2000
    3.4963    6.7769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4963    5.3769    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3637    4.5540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7963    3.2225    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1963    3.2225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6289    4.5540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9558    4.9851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9926    4.0515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3194    4.4827    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.0368    4.9851    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0515    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.7467    6.3497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5319    5.1827    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3194    5.8827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3094    3.4927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7443    4.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9525    5.1802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1607    4.4827    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    9.3094    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5176    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5176    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  2  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  3 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
  9 13  1  0  0  0  0
  9 14  2  0  0  0  0
  9 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 15 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (858)
1700

>  <Formula> (858)
C9H16Br2N5O4P

>  <MolWeight> (858)
449.036201

>  <Cat> (858)
S2757

>  <Name> (858)
TH-302

>  <Synonyms> (858)
N/A

>  <Target> (858)
P450

>  <Form> (858)
free base

>  <CAS> (858)
918633-87-1

>  <URL> (858)
http://www.selleckchem.com/products/th-302.html

$$$$
S4727 Cinnarizine.cdx
csChFnd80/03062013462D

 28 31  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  2  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  2  0  0  0  0
 11 17  1  0  0  0  0
 12 17  1  0  0  0  0
 13 18  1  0  0  0  0
 14 18  2  0  0  0  0
 15 19  2  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  2  0  0  0  0
 26 28  2  0  0  0  0
 27 28  1  0  0  0  0
M  END
>  <Mol_ID> (859)
1701

>  <Formula> (859)
C26H28N2

>  <MolWeight> (859)
368.51392

>  <Cat> (859)
S4727

>  <Name> (859)
Cinnarizine

>  <Synonyms> (859)
Stugeron|Dimitronal|Stutgin|Cinarizine

>  <Target> (859)
Calcium Channel

>  <Form> (859)
Free Base

>  <CAS> (859)
298-57-7

>  <URL> (859)
http://www.selleckchem.com/products/cinnarizine.html

$$$$
S4711 Esculetin.cdx
csChFnd80/03062013462D

 13 14  0  0  0  0  0  0  0  0999 V2000
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  2  0  0  0  0
  7 11  1  0  0  0  0
  7  9  1  0  0  0  0
  8 12  2  0  0  0  0
  8 10  1  0  0  0  0
  9 13  1  0  0  0  0
M  END
>  <Mol_ID> (860)
1703

>  <Formula> (860)
C9H6O4

>  <MolWeight> (860)
178.14154

>  <Cat> (860)
S4711

>  <Name> (860)
Esculetin

>  <Synonyms> (860)
Cichorigenin|Aesculetin

>  <Target> (860)
Others

>  <Form> (860)
Free Base

>  <CAS> (860)
305-01-1

>  <URL> (860)
http://www.selleckchem.com/products/esculetin.html

$$$$
S4728 3,3'-Diindolylmethane.cdx
csChFnd80/03062013462D

 19 22  0  0  0  0  0  0  0  0999 V2000
    2.7780    2.2670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0919    1.7918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9193    1.1603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2452    3.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2503    2.5780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0483    0.3972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7017    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5319    1.3478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8587    3.7562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4977    1.9424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7448    2.5793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7143    0.5671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7321    1.5866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1056    3.9217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0941    0.3445    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0908    1.9487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4575    4.2856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4516    3.2912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  8 11  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 16  1  0  0  0  0
 15 18  2  0  0  0  0
 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Mol_ID> (861)
1705

>  <Formula> (861)
C17H14N2

>  <MolWeight> (861)
246.30646

>  <Cat> (861)
S4728

>  <Name> (861)
3,3'-Diindolylmethane

>  <Synonyms> (861)
DIM

>  <Target> (861)
Others

>  <Form> (861)
Free Base

>  <CAS> (861)
24962

>  <URL> (861)
http://www.selleckchem.com/products/3-3-diindolylmethane.html

$$$$
S4717 Isatin.cdx
csChFnd80/03062013462D

 11 12  0  0  0  0  0  0  0  0999 V2000
    3.7604    0.2731    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5808    1.4075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9808    1.4106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7554    2.5383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1850    3.8707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2109    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0031    0.6973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2171    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4280    0.7027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  1 11  1  0  0  0  0
  6 11  2  0  0  0  0
M  END
>  <Mol_ID> (862)
1706

>  <Formula> (862)
C8H5NO2

>  <MolWeight> (862)
147.1308

>  <Cat> (862)
S4717

>  <Name> (862)
Isatin

>  <Synonyms> (862)
2,3-Indolinedione

>  <Target> (862)
MAO

>  <Form> (862)
Free Base

>  <CAS> (862)
91-56-5

>  <URL> (862)
http://www.selleckchem.com/products/isatin.html

$$$$
S4715 Benzamide.cdx
csChFnd80/03062013462D

  9  9  0  0  0  0  0  0  0  0999 V2000
    0.6999    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1001    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7999    2.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2001    2.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2001    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7999    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  2  7  2  0  0  0  0
  1  8  2  0  0  0  0
  1  9  1  0  0  0  0
M  END
>  <Mol_ID> (863)
1707

>  <Formula> (863)
C7H7NO

>  <MolWeight> (863)
121.13658

>  <Cat> (863)
S4715

>  <Name> (863)
Benzamide

>  <Synonyms> (863)
Sulfabenzamide|Sulfabenzid|Sulfabenzide|Sulfabenzoylamide|N-Sulfamylbenzamide

>  <Target> (863)
Others

>  <Form> (863)
Free Base

>  <CAS> (863)
55-21-0

>  <URL> (863)
http://www.selleckchem.com/products/benzamide.html

$$$$
S4708 Palmitoylethanolamide.cdx
csChFnd80/03062013462D

 21 20  0  0  0  0  0  0  0  0999 V2000
   15.7343    0.7887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5056    0.1101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9264    0.0641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2955    0.8161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1552    0.7427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0851    0.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3654    0.0367    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1735    2.1090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9296    0.8619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5757    0.7153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7102    0.1741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7861    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4998    0.8985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0057    0.6693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2804    0.2018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0883    0.9262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8505    0.2476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6584    0.9628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4390    0.2752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2379    0.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.3119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (864)
1708

>  <Formula> (864)
C18H37NO2

>  <MolWeight> (864)
299.49188

>  <Cat> (864)
S4708

>  <Name> (864)
Palmitoylethanolamide

>  <Synonyms> (864)
Palmidrol|N-palmitoylethanolamine

>  <Target> (864)
PPAR

>  <Form> (864)
Free Base

>  <CAS> (864)
544-31-0

>  <URL> (864)
http://www.selleckchem.com/products/palmitoylethanolamide.html

$$$$
S4714 (-)-Menthol.cdx
csChFnd80/03062013462D

 11 11  0  0  0  0  0  0  0  0999 V2000
    3.6235    2.1002    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6192    3.4946    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4011    1.4033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8359    1.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4234    4.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8316    4.1946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2017    2.1131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0480    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8359    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5174    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    4.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  1  0  0  0
M  END
>  <Mol_ID> (865)
1710

>  <Formula> (865)
C10H20O

>  <MolWeight> (865)
156.2652

>  <Cat> (865)
S4714

>  <Name> (865)
(-)-Menthol

>  <Synonyms> (865)
L-Menthol|Levomenthol|Menthomenthol|Menthacamphor

>  <Target> (865)
Others

>  <Form> (865)
Free Base

>  <CAS> (865)
2216-51-5

>  <URL> (865)
http://www.selleckchem.com/products/-menthol.html

$$$$
Pantoprazole.cdx
csChFnd80/03062013462D

 26 28  0  0  0  0  0  0  0  0999 V2000
    3.6247    3.1207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    1.7207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    1.0207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    1.7207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    3.1207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    3.8207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3810    1.2880    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2039    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3810    3.5533    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    3.8182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.1207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.8182    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.7255    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.5991    2.4207    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
   10.2966    3.6289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2966    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6966    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3966    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7966    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4966    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7966    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3966    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6991    3.6331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4942    3.6331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3966    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8942    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  1 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
  8 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
 22 23  1  0  0  0  0
 21 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
M  END
>  <Mol_ID> (866)
1714

>  <Formula> (866)
C16H15F2N3O4S

>  <MolWeight> (866)
383.3698064

>  <Cat> (866)
S2105

>  <Name> (866)
Pantoprazole (Protonix)

>  <Synonyms> (866)
N/A

>  <Target> (866)
Proton Pump

>  <Form> (866)
Free Base

>  <CAS> (866)
102625-70-7

>  <URL> (866)
http://www.selleckchem.com/products/pantoprazole-protonix.html

$$$$
S4701 2-Deoxy-D-glucose.cdx
csChFnd80/03062013462D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.1000    3.6373    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4000    2.4249    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5000    3.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.2124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.4249    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.5000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  6  0  0  0
  3  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  1  0  0  0
  7 10  1  0  0  0  0
  7  8  1  0  0  0  0
  4 11  1  0  0  0  0
M  END
>  <Mol_ID> (867)
1715

>  <Formula> (867)
C6H12O5

>  <MolWeight> (867)
164.15648

>  <Cat> (867)
S4701

>  <Name> (867)
2-Deoxy-D-glucose

>  <Synonyms> (867)
2-deoxyglucose, NSC 15193

>  <Target> (867)
Others

>  <Form> (867)
Free Base

>  <CAS> (867)
154-17-6

>  <URL> (867)
http://www.selleckchem.com/products/2-deoxy-d-glucose.html

$$$$
S4732 MPTP hydrochloride.cdx
csChFnd80/03062013462D

 14 14  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0353    0.1664    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  7  2  0  0  0  0
 10 13  1  0  0  0  0
M  END
>  <Mol_ID> (868)
1720

>  <Formula> (868)
C12H16ClN

>  <MolWeight> (868)
209.71514

>  <Cat> (868)
S4732

>  <Name> (868)
MPTP hydrochloride

>  <Synonyms> (868)
N/A

>  <Target> (868)
Dopamine Receptor

>  <Form> (868)
hydrochloride

>  <CAS> (868)
23007-85-4

>  <URL> (868)
http://www.selleckchem.com/products/mptp-hydrochloride.html

$$$$
MK4827.cdx
csChFnd80/03062013462D

 24 27  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    0.2674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    2.5326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9744    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6744    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0744    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7744    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0744    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6744    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1695    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8695    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2695    0.1876    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9695    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2695    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8695    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  5  2  0  0  0  0
  6 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  8 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 19 16  1  6  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 19  1  0  0  0  0
M  END
>  <Mol_ID> (869)
1721

>  <Formula> (869)
C19H20N4O

>  <MolWeight> (869)
320.3883

>  <Cat> (869)
S2741

>  <Name> (869)
MK-4827(Niraparib)

>  <Synonyms> (869)
N/A

>  <Target> (869)
PARP

>  <Form> (869)
Free Base

>  <CAS> (869)
1038915-60-4

>  <URL> (869)
http://www.selleckchem.com/products/mk-4827.html

$$$$
S4735 Salvianolic acid B.cdx
csChFnd80/03062013462D

 52 56  0  0  0  0  0  0  0  0999 V2000
   10.9455    3.5183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2911    3.9469    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9455    2.1066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7221    4.2247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1128    2.8021    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.7306    5.2762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2825    1.6712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7216    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5039    3.5213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7221    5.6247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5127    2.8021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1015    5.5601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7406    6.2661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4990    2.1058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7216    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5096    6.3247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2033    1.5915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2082    4.0038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5410    6.8893    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5096    7.7247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5927    1.5930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6010    4.0038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9119    7.1733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5510    7.8793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2972    8.4247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7221    8.4247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2894    2.7921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2927    0.3805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3514    8.5025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9134    9.2316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1988    7.5169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0848    7.7247    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.6894    2.7921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7092    8.7261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3860    9.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8723    8.4247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0848    6.3247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1883   10.0380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8594   10.8716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6599    7.7247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8723    5.6247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2972    5.6247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2586   11.1376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5667   10.2829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6599    6.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4399    8.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7261   12.4573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4346    5.6049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2178    7.7234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4346    4.2049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  6  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  1  0  0  0
  5  7  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  2  0  0  0  0
  8 14  2  0  0  0  0
  8 15  1  0  0  0  0
  9 14  1  0  0  0  0
 10 16  2  0  0  0  0
 11 17  1  0  0  0  0
 11 18  2  0  0  0  0
 12 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 21  2  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 19 24  1  1  0  0  0
 20 25  1  0  0  0  0
 20 26  2  0  0  0  0
 21 27  1  0  0  0  0
 21 28  1  0  0  0  0
 22 27  2  0  0  0  0
 23 29  1  0  0  0  0
 24 30  1  0  0  0  0
 24 31  2  0  0  0  0
 32 25  1  0  0  0  0
 27 33  1  0  0  0  0
 29 34  1  0  0  0  0
 29 35  2  0  0  0  0
 32 36  1  0  0  0  0
 32 37  1  1  0  0  0
 34 38  2  0  0  0  0
 35 39  1  0  0  0  0
 36 40  1  0  0  0  0
 37 41  1  0  0  0  0
 37 42  2  0  0  0  0
 38 43  1  0  0  0  0
 38 44  1  0  0  0  0
 39 43  2  0  0  0  0
 40 45  2  0  0  0  0
 40 46  1  0  0  0  0
 43 47  1  0  0  0  0
 45 48  1  0  0  0  0
 46 49  2  0  0  0  0
 48 50  2  0  0  0  0
 48 51  1  0  0  0  0
 49 50  1  0  0  0  0
 50 52  1  0  0  0  0
M  END
>  <Mol_ID> (870)
1723

>  <Formula> (870)
C36H30O16

>  <MolWeight> (870)
718.6138

>  <Cat> (870)
S4735

>  <Name> (870)
Salvianolic acid B

>  <Synonyms> (870)
Lithospermate B

>  <Target> (870)
Others

>  <Form> (870)
Free Base

>  <CAS> (870)
121521-90-2

>  <URL> (870)
http://www.selleckchem.com/products/salvianolic-acid-b.html

$$$$
S4736 Trapidil.cdx
csChFnd80/03062013462D

 15 16  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9688    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9688    2.5326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  0  0  0  0
  4  5  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 11 14  1  0  0  0  0
  2 15  1  0  0  0  0
  4  3  1  0  0  0  0
  1  2  1  0  0  0  0
  6  5  1  0  0  0  0
M  END
>  <Mol_ID> (871)
1726

>  <Formula> (871)
C10H15N5

>  <MolWeight> (871)
205.2596

>  <Cat> (871)
S4736

>  <Name> (871)
Trapidil

>  <Synonyms> (871)
Rocornal, Trapymin, Avantrin, Trapymine

>  <Target> (871)
PDGFR

>  <Form> (871)
Free Base

>  <CAS> (871)
15421-84-8

>  <URL> (871)
http://www.selleckchem.com/products/trapidil.html

$$$$
S4746 (20S)-Protopanaxadiol.cdx
csChFnd80/03062013462D

 36 39  0  0  0  0  0  0  0  0999 V2000
    6.0821    3.4730    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3033    4.1581    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8908    4.1581    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0821    2.0611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0821    4.6524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3033    5.5581    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6198    3.7589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3033    2.8594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6695    3.4730    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8908    5.5581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8908    1.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6198    6.0168    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0821    6.2548    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4657    4.8728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6695    2.0611    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4484    4.1581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6695    4.8610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0011    7.3214    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0643    7.6192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4484    1.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2093    3.4730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3354    7.6369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2093    2.0611    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.2589    6.6183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5752    6.9340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4985    5.9214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0875    4.6524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8329    6.2728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8908    2.9488    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3033    6.9698    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6695    0.5422    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3642    8.7065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9822    8.3394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8107    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0860    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  1  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  6  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 30  1  6  0  0  0
  4 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 31  1  1  0  0  0
  7 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  1  0  0  0
 10 13  1  0  0  0  0
 11 15  1  0  0  0  0
 12 18  1  0  0  0  0
 12 14  1  1  0  0  0
 13 19  1  1  0  0  0
 15 20  1  0  0  0  0
 15 32  1  6  0  0  0
 16 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  1  0  0  0
 20 23  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  1  0  0  0
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 20 35  1  0  0  0  0
 20 36  1  0  0  0  0
M  END
>  <Mol_ID> (872)
1728

>  <Formula> (872)
C30H52O3

>  <MolWeight> (872)
460.73208

>  <Cat> (872)
S4746

>  <Name> (872)
(20S)-Protopanaxadiol

>  <Synonyms> (872)
20-Epiprotopanaxadiol

>  <Target> (872)
Others

>  <Form> (872)
Free Base

>  <CAS> (872)
30636-90-9

>  <URL> (872)
http://www.selleckchem.com/products/20s-protopanaxadiol.html

$$$$
S4738 Arctiin.cdx
csChFnd80/03062013462D

 38 41  0  0  0  0  0  0  0  0999 V2000
   12.3073    2.2629    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9626    2.1715    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.0073    3.4753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8925    1.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0442    3.2281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6579    0.7306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4093    3.4753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9194    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6660    2.9815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3789    0.1613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1157    4.6818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1061    2.2558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7709    4.0434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1936    1.6721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5195    4.6800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5160    2.2525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4030    3.7958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8258    1.4246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2222    3.4634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2195    5.8924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9356    2.4939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4983    4.8642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6222    3.4634    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6196    5.8924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5569    2.2504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9713    6.1819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3227    2.2501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6567    3.3226    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1202    4.6398    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2791    3.0942    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2153    5.7494    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3775    4.1851    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7887    1.7829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8377    5.5210    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7100    7.0591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.9352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9340    6.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7916    8.1157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  1  0  0  0
  1  4  1  0  0  0  0
  2  5  1  6  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  6  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  2  0  0  0  0
  9 13  1  0  0  0  0
  9 14  2  0  0  0  0
 11 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  0  0  0  0
 16 19  2  0  0  0  0
 17 21  1  0  0  0  0
 17 22  1  0  0  0  0
 18 21  2  0  0  0  0
 19 23  1  0  0  0  0
 20 24  1  0  0  0  0
 21 25  1  0  0  0  0
 22 26  1  0  0  0  0
 23 27  1  0  0  0  0
 28 25  1  1  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 29 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  6  0  0  0
 31 34  1  0  0  0  0
 31 35  1  1  0  0  0
 32 36  1  1  0  0  0
 32 34  1  0  0  0  0
 34 37  1  6  0  0  0
 35 38  1  0  0  0  0
M  END
>  <Mol_ID> (873)
1730

>  <Formula> (873)
C27H34O11

>  <MolWeight> (873)
534.55226

>  <Cat> (873)
S4738

>  <Name> (873)
Arctiin

>  <Synonyms> (873)
Arctigenin-4-Glucoside, NSC 315527

>  <Target> (873)
Others

>  <Form> (873)
Free Base

>  <CAS> (873)
20362-31-6

>  <URL> (873)
http://www.selleckchem.com/products/arctiin.html

$$$$
S4737 Psoralen.cdx
csChFnd80/03062013462D

 14 16  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937    0.2674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  9  1  0  0  0  0
  2 14  2  0  0  0  0
M  END
>  <Mol_ID> (874)
1731

>  <Formula> (874)
C11H6O3

>  <MolWeight> (874)
186.16354

>  <Cat> (874)
S4737

>  <Name> (874)
Psoralen

>  <Synonyms> (874)
psoralene, Ficusin, Furocoumarin

>  <Target> (874)
DNA/RNA Synthesis

>  <Form> (874)
Free Base

>  <CAS> (874)
66-97-7

>  <URL> (874)
http://www.selleckchem.com/products/psoralen.html

$$$$
S4743 Wogonin.cdx
csChFnd80/03062013462D

 21 23  0  0  0  0  0  0  0  0999 V2000
    3.6326    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6326    2.7947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8438    4.8944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4175    4.8966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4290    2.0997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8454    2.0945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0572    4.1938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8438    6.2916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2051    4.1966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4175    6.2915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2204    2.7975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4290    0.6981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0602    2.7958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2298    0.0058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2682    2.0984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2682    0.7012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4841    2.8004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4827    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6957    2.1009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6965    0.7008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  2  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 13  2  0  0  0  0
  9 11  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 21  2  0  0  0  0
M  END
>  <Mol_ID> (875)
1734

>  <Formula> (875)
C16H12O5

>  <MolWeight> (875)
284.26348

>  <Cat> (875)
S4743

>  <Name> (875)
Wogonin

>  <Synonyms> (875)
Vogonin

>  <Target> (875)
CDK

>  <Form> (875)
Free Base

>  <CAS> (875)
632-85-9

>  <URL> (875)
http://www.selleckchem.com/products/wogonin.html

$$$$
Imidapril hydrochloride.cdx
csChFnd80/03062013462D

 30 30  0  0  0  0  0  0  0  0999 V2000
    0.0000    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.2951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    8.3927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    6.2951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0453    6.9927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    6.2927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4660    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    6.2927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    8.3854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8206    4.9004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1900    4.6093    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8900    5.8217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9532    6.8621    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7838    3.9669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7574    3.3348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2433    8.2268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2065    9.1603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5701    8.6579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6307    1.1302    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  6  4  1  1  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 10 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 10  1  0  0  0  0
 11 20  1  6  0  0  0
 13 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 13  1  0  0  0  0
 21 25  2  0  0  0  0
 22 26  1  0  0  0  0
 24 27  1  6  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
M  END
>  <Mol_ID> (876)
1740

>  <Formula> (876)
C20H28ClN3O6

>  <MolWeight> (876)
441.90582

>  <Cat> (876)
S2109

>  <Name> (876)
Imidapril HCl

>  <Synonyms> (876)
N/A

>  <Target> (876)
RAAS

>  <Form> (876)
Hydrochloride

>  <CAS> (876)
89396-94-1

>  <URL> (876)
http://www.selleckchem.com/products/imidapril-tanatril.html

$$$$
S4753  Ganoderic acid A.cdx
csChFnd80/03062013462D

 37 40  0  0  0  0  0  0  0  0999 V2000
    7.2939    3.5537    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0590    2.8407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2939    4.9232    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6361    3.0990    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8882    3.5167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0590    1.4253    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6282    5.3390    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1020    5.6113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4413    4.2031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6697    2.8132    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8882    4.9003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8650    0.7359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0592    6.6709    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6697    1.4162    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4310    3.5283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0693    7.6609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4293    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2118    2.8244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1930    1.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2169    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6417    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6697    4.2132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4315    2.1605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4486    6.3146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4204    6.9986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3847    5.9836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7458    6.3112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9878    4.6410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6740    5.5963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0591    1.7648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2710    0.7255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7098    5.2966    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   13.3130    3.9544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0705    5.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4672    6.9662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0344    4.6094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  1  0  0  0
  7  9  1  0  0  0  0
  8 11  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 12 14  1  0  0  0  0
 13 16  1  6  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 17 21  1  1  0  0  0
 17 22  1  6  0  0  0
 10 23  1  1  0  0  0
  1 24  1  6  0  0  0
  3 25  1  1  0  0  0
 13 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 11 30  2  0  0  0  0
  4 31  1  6  0  0  0
  6 32  1  1  0  0  0
 28 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
M  END
>  <Mol_ID> (877)
1744

>  <Formula> (877)
C30H44O7

>  <MolWeight> (877)
516.66616

>  <Cat> (877)
S4753

>  <Name> (877)
Ganoderic acid A

>  <Synonyms> (877)
N/A

>  <Target> (877)
others

>  <Form> (877)
free base

>  <CAS> (877)
81907-62-2

>  <URL> (877)
http://www.selleckchem.com/products/ganoderic-acid-a.html

$$$$
NS-187.cdx
csChFnd80/03062013462D

 42 46  0  0  0  0  0  0  0  0999 V2000
    3.6331    4.1878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    3.4878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1878    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.2879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    6.2854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.1878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    3.4878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    4.1878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    7.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    2.0927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5282    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5282    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    6.2854    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    6.2854    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    6.9830    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.7364    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9446    3.4927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.0910    2.1004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4604    1.8093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1604    3.0217    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.2236    4.0621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5479    3.1676    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.4179    2.0769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0865    4.4545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.6854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.3854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.6854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  8  1  0  0  0  0
 13 14  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 18  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 21 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 29  1  0  0  0  0
 32 34  1  1  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
  6 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 37  1  0  0  0  0
M  END
>  <Mol_ID> (878)
1746

>  <Formula> (878)
C30H31F3N8O

>  <MolWeight> (878)
576.6153496

>  <Cat> (878)
S1369

>  <Name> (878)
Bafetinib (INNO-406)

>  <Synonyms> (878)
NS-187

>  <Target> (878)
Abl,Lyn

>  <Form> (878)
Free Base

>  <CAS> (878)
859212-16-1

>  <URL> (878)
http://www.selleckchem.com/products/Bafetinib.html

$$$$
S3608 Demethylzeylasteral.cdx
csChFnd80/03062013462D

 36 40  0  0  0  0  0  0  0  0999 V2000
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4870    7.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9119    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    9.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4870    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7095   10.0899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6894   10.0899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3572    9.7276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0719   11.4422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 12  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 18  1  0  0  0  0
  7 23  2  0  0  0  0
 21 24  1  0  0  0  0
 21 25  1  1  0  0  0
  1 26  1  0  0  0  0
  2 27  1  0  0  0  0
  3 28  1  0  0  0  0
 10 29  1  1  0  0  0
 11 30  1  1  0  0  0
 18 31  1  1  0  0  0
 17 32  1  1  0  0  0
 12 33  1  6  0  0  0
 24 34  2  0  0  0  0
 24 35  1  0  0  0  0
 28 36  2  0  0  0  0
M  END
>  <Mol_ID> (879)
1747

>  <Formula> (879)
C29H36O6

>  <MolWeight> (879)
480.59254

>  <Cat> (879)
S3608

>  <Name> (879)
Demethylzeylasteral (T-96)

>  <Synonyms> (879)
N/A

>  <Target> (879)
UGT1A6,UGT2B7

>  <Form> (879)
free base

>  <CAS> (879)
107316-88-1

>  <URL> (879)
http://www.selleckchem.com/products/demethylzeylasteral-t-96.html

$$$$
S3609 Berbamine (dihydrochloride).cdx
csChFnd80/03062013462D

 47 51  0  0  0  0  0  0  0  0999 V2000
    9.7222   26.6837    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   26.6837    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   19.6373    9.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8415    8.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6294   10.8718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4699    8.7814    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.0311    9.3531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8481    6.3788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.8583   11.5905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4266   11.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4958    7.3583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2783    9.4327    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.0807   10.7696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2042    8.5883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.0228    5.6099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2227   10.8531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3034    6.6610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0655    8.7325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3278   11.4065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.0306    4.2074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2108    6.3047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5061    5.2577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0244    7.1850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2557    3.5093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4084    5.6222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3767    4.4370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9083    6.3438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4464    4.2056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3419    2.0782    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.0892    4.9610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6888    3.5876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3637    1.0890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5598    1.3986    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.2490    1.8348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9804    4.1056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.6966    2.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9950    1.3488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6313    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1428    2.9123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7161    0.5170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5215    2.6632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0934    0.2703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4170    9.2885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5406   10.7063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9270    2.1531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.2029    7.7051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.4157    8.4053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  1  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 13  2  0  0  0  0
 10 16  1  0  0  0  0
 11 17  1  0  0  0  0
 12 18  1  0  0  0  0
 12 16  1  0  0  0  0
 13 19  1  0  0  0  0
 15 20  2  0  0  0  0
 15 21  1  0  0  0  0
 17 22  2  0  0  0  0
 17 23  1  0  0  0  0
 20 24  1  0  0  0  0
 21 25  2  0  0  0  0
 22 26  1  0  0  0  0
 23 27  2  0  0  0  0
 24 28  2  0  0  0  0
 24 29  1  0  0  0  0
 25 28  1  0  0  0  0
 26 30  2  0  0  0  0
 27 30  1  0  0  0  0
 28 31  1  0  0  0  0
 29 32  1  1  0  0  0
 29 33  1  0  0  0  0
 30 35  1  0  0  0  0
 31 36  1  0  0  0  0
 32 37  1  0  0  0  0
 33 38  1  0  0  0  0
 33 36  1  0  0  0  0
 34 39  2  0  0  0  0
 34 40  1  0  0  0  0
 37 41  2  0  0  0  0
 37 42  1  0  0  0  0
 39 41  1  0  0  0  0
 40 42  2  0  0  0  0
 14 43  1  0  0  0  0
 19 44  1  0  0  0  0
 26 45  1  0  0  0  0
 45 34  1  0  0  0  0
 21 46  1  0  0  0  0
 46 47  1  0  0  0  0
M  END
>  <Mol_ID> (880)
1749

>  <Formula> (880)
C37H42Cl2N2O6

>  <MolWeight> (880)
681.64518

>  <Cat> (880)
S3609

>  <Name> (880)
Berbamine (dihydrochloride)

>  <Synonyms> (880)
N/A

>  <Target> (880)
NF-¦ÊB,bcr/abl

>  <Form> (880)
dihydrochloride

>  <CAS> (880)
6078-17-7

>  <URL> (880)
http://www.selleckchem.com/products/berbamine-dihydrochloride.html

$$$$
S3612 Rosmarinic acid.cdx
csChFnd80/03062013462D

 26 27  0  0  0  0  0  0  0  0999 V2000
   10.9118    2.0905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    2.7905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1346    2.7964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9118    0.7025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    4.1905    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3366    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1240    0.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4869    4.8905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9118    4.8905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3366    0.7034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5501    2.8031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    4.1905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1242    4.1905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9118    6.2905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5549    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    4.8905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    2.7905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    4.1905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    4.8905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    6.2906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    6.9906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.2907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.9906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  5  2  1  1  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 10  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  2  0  0  0  0
 10 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  2  0  0  0  0
 16 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 23 24  2  0  0  0  0
 24 26  1  0  0  0  0
M  END
>  <Mol_ID> (881)
1750

>  <Formula> (881)
C18H16O8

>  <MolWeight> (881)
360.31484

>  <Cat> (881)
S3612

>  <Name> (881)
Rosmarinic acid

>  <Synonyms> (881)
Rosemary acid

>  <Target> (881)
IKK ¦Â

>  <Form> (881)
free base

>  <CAS> (881)
20283-92-5

>  <URL> (881)
http://www.selleckchem.com/products/rosmarinic-acid.html

$$$$
S3606 Fangchinoline.cdx
csChFnd80/03062013462D

 45 51  0  0  0  0  0  0  0  0999 V2000
    2.4346    8.0956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6614    8.8039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4346    6.7576    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2048    8.8055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9554    8.0567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6626   10.1872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7207    6.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2114    6.0514    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2048   10.2141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.1099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3261    8.6447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4627   10.8907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5727   12.1294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7207    4.9894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0153    6.7419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2114    4.6512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5646    7.9297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3261   10.0412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4627   12.2907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0172    4.4720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5978    4.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8066    8.6468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5764   10.7631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4261   11.1137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6831   12.9953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1572    3.0804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7551    2.7757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8066   10.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0852    7.9086    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9050   12.4294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0388    2.2343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4389    2.6366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0330   10.7258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3874    6.5432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3443    8.6625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2123    0.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4102    3.6080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2414   10.0281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3957    5.5515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5568    7.9624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0959    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0789    4.9592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7403    3.2016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0646    5.9449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7257    4.1871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  1  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 12  2  0  0  0  0
 10 15  1  0  0  0  0
 11 17  2  0  0  0  0
 11 18  1  0  0  0  0
 12 19  1  0  0  0  0
 14 20  2  0  0  0  0
 14 21  1  0  0  0  0
 17 22  1  0  0  0  0
 18 23  2  0  0  0  0
 18 24  1  0  0  0  0
 19 25  1  0  0  0  0
 20 26  1  0  0  0  0
 21 27  2  0  0  0  0
 22 28  2  0  0  0  0
 22 29  1  0  0  0  0
 23 28  1  0  0  0  0
 24 30  1  0  0  0  0
 26 31  2  0  0  0  0
 26 32  1  0  0  0  0
 27 31  1  0  0  0  0
 28 33  1  0  0  0  0
 29 34  1  1  0  0  0
 29 35  1  0  0  0  0
 31 36  1  0  0  0  0
 32 37  1  0  0  0  0
 33 38  1  0  0  0  0
 34 39  1  0  0  0  0
 35 40  1  0  0  0  0
 35 38  1  0  0  0  0
 36 41  1  0  0  0  0
 37 42  2  0  0  0  0
 37 43  1  0  0  0  0
 39 44  2  0  0  0  0
 39 45  1  0  0  0  0
 42 44  1  0  0  0  0
 43 45  2  0  0  0  0
M  END
>  <Mol_ID> (882)
1753

>  <Formula> (882)
C37H40N2O6

>  <MolWeight> (882)
608.7233

>  <Cat> (882)
S3606

>  <Name> (882)
Fangchinoline

>  <Synonyms> (882)
N/A

>  <Target> (882)
HIV-1

>  <Form> (882)
free base

>  <CAS> (882)
33889-68-8

>  <URL> (882)
http://www.selleckchem.com/products/fangchinoline.html

$$$$
S3698 Nortriptyline (hydrochloride).cdx
csChFnd80/03062013462D

 21 22  0  0  0  0  0  0  0  0999 V2000
    3.8680    4.1718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1638    4.7545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6555    4.8718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8680    2.7957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5262    6.1068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1538    3.7646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3826    6.2244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5817    3.9357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0508    2.1128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6948    7.2594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8785    6.4692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5061    4.1269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2958    7.2594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0612    6.6868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2603    4.3980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0508    0.6957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8684    5.4792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2557    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4643    0.6978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1411    2.0332    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 15  2  0  0  0  0
  9 16  1  0  0  0  0
 10 13  1  0  0  0  0
 11 17  2  0  0  0  0
 12 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (883)
1758

>  <Formula> (883)
C19H22ClN

>  <MolWeight> (883)
299.83768

>  <Cat> (883)
S3698

>  <Name> (883)
Nortriptyline hydrochloride

>  <Synonyms> (883)
ELF-101 hydrochloride, EN-7048 hydrochloride, Desmethylamitriptyline hydrochloride

>  <Target> (883)
Kv channels

>  <Form> (883)
hydrochloride

>  <CAS> (883)
894-71-3

>  <URL> (883)
http://www.selleckchem.com/products/nortriptyline-hydrochloride.html

$$$$
S3687 Urea.cdx
csChFnd80/03062013462D

  4  3  0  0  0  0  0  0  0  0999 V2000
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
M  END
>  <Mol_ID> (884)
1761

>  <Formula> (884)
CH4N2O

>  <MolWeight> (884)
60.05526

>  <Cat> (884)
S3687

>  <Name> (884)
Urea

>  <Synonyms> (884)
Carbamide, Carbonyldiamide, Ureophil

>  <Target> (884)
Others

>  <Form> (884)
free base

>  <CAS> (884)
57-13-6

>  <URL> (884)
http://www.selleckchem.com/products/urea.html

$$$$
S3616 Asiaticoside.cdx
csChFnd80/03062013462D

 70 77  0  0  0  0  0  0  0  0999 V2000
   11.8879   14.3792    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.6611   15.0858    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.8879   13.0128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1895   13.8586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0965   15.0858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4433   14.4069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6611   16.4799    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.6611   12.2784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3940   12.4455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2955   14.6860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0965   16.4799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4433   12.9846    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2257   15.0858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8879   17.1864    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3875   17.2142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9012   10.9398    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2257   12.2784    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4433   11.5627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0079   14.4069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8879   18.5993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5439   10.9398    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5893    9.7498    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0079   13.0128    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2257   10.8840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1420   13.8028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8656    9.7498    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.9012    8.5975    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.9462    9.7498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7994   12.3062    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0079   10.1683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5085    9.7498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5439    8.5975    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.6169    7.4076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7994   10.8840    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5725   13.0128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7994   13.7193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7369    8.7460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8282    7.4076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5725   10.1683    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3548   12.2784    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7981    7.1195    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3548   10.9120    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8661    8.9598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0814   12.9570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4222    7.1195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4766    5.9295    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0814   10.2241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7438    5.9295    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7981    4.7677    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.8989    5.9018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3945    4.7677    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3215    5.9018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4766    3.5779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6788    3.5779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9497    3.0665    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6139    1.7110    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9367    4.0111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3193    1.3587    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6038    0.7210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5561    3.6210    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3266    2.2843    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9817    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5154    4.5574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.8370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6611   13.5797    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9405   11.5905    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9202    9.7617    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2725    8.9558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5725    7.7434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1091    6.6018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 65  1  6  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  2  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  1  0  0  0
  8 12  1  0  0  0  0
 16  9  1  1  0  0  0
 11 14  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  6  0  0  0
 13 19  1  0  0  0  0
 14 20  1  6  0  0  0
 16 21  1  0  0  0  0
 16 22  1  0  0  0  0
 17 23  1  0  0  0  0
 17 24  1  0  0  0  0
 17 25  1  1  0  0  0
 19 23  1  0  0  0  0
 21 26  1  0  0  0  0
 22 27  1  0  0  0  0
 22 28  1  6  0  0  0
 23 29  1  0  0  0  0
 23 66  1  6  0  0  0
 24 30  1  0  0  0  0
 26 31  1  1  0  0  0
 26 32  1  0  0  0  0
 27 33  1  1  0  0  0
 27 32  1  0  0  0  0
 29 34  1  0  0  0  0
 29 35  1  0  0  0  0
 29 36  1  1  0  0  0
 30 34  1  0  0  0  0
 31 37  1  0  0  0  0
 32 38  1  6  0  0  0
 34 39  1  0  0  0  0
 34 67  1  6  0  0  0
 35 40  1  0  0  0  0
 41 37  1  1  0  0  0
 39 42  1  0  0  0  0
 39 43  1  1  0  0  0
 40 44  1  6  0  0  0
 40 42  1  0  0  0  0
 41 45  1  0  0  0  0
 41 46  1  0  0  0  0
 42 47  1  1  0  0  0
 45 48  1  0  0  0  0
 46 49  1  0  0  0  0
 46 50  1  6  0  0  0
 48 51  1  0  0  0  0
 48 52  1  1  0  0  0
 49 53  1  1  0  0  0
 49 51  1  0  0  0  0
 51 54  1  6  0  0  0
 55 54  1  1  0  0  0
 55 56  1  0  0  0  0
 55 57  1  0  0  0  0
 56 58  1  0  0  0  0
 56 59  1  6  0  0  0
 57 60  1  0  0  0  0
 58 61  1  0  0  0  0
 58 62  1  6  0  0  0
 60 63  1  1  0  0  0
 60 61  1  0  0  0  0
 61 64  1  1  0  0  0
 39 68  1  6  0  0  0
 68 69  1  0  0  0  0
 52 70  1  0  0  0  0
M  END
>  <Mol_ID> (885)
1764

>  <Formula> (885)
C48H78O19

>  <MolWeight> (885)
959.12152

>  <Cat> (885)
S3616

>  <Name> (885)
Asiaticoside

>  <Synonyms> (885)
Ba 2742, BRN0078195, CCRIS8995, NSC166062, Emdecassol,Madecassol

>  <Target> (885)
Others

>  <Form> (885)
free base

>  <CAS> (885)
16830-15-2

>  <URL> (885)
http://www.selleckchem.com/products/asiaticoside.html

$$$$
S3622 Diammonium Glycyrrhizinate.cdx
csChFnd80/03062013462D

 65 69  0  0  0  0  0  0  0  0999 V2000
   13.3576    6.9996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1434    4.8745    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3576    5.5532    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7147    4.8745    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8573    4.8745    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4287    3.4637    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8752    9.1247    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9289    5.5710    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0894    6.9818    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8573    3.4637    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8573    7.7139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6429    2.7673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1434    7.6961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3216    7.6783    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9289    6.9996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6429    5.5888    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4287    4.8745    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1074    9.8032    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7147    3.4637    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.5720    7.6783    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3216    9.0890    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0894    5.5532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5003    2.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7863    9.8032    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5720    9.0890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7863    6.9818    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2143    2.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6607    9.8390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0716    2.7673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2860    3.4637    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1434    3.4637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2328   11.0891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5003    5.5710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5720    4.8566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9289    2.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7325    7.7139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7863    5.5710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2860    4.8745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0007    9.0890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0007    7.6783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6787   11.2498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2143    1.3744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0720   12.2141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5361    6.9639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2143    5.5888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6429    6.9996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1074   11.2142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5361    9.7854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1434    6.2674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7147    6.2674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3576    4.1603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4465    9.1605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8398   11.2498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9110    1.4993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9647    1.4458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3756   11.0891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7863    8.3747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9289    4.1959    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5542    6.2854    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2860    2.1422    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9466    5.8568    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7147    2.1066    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8607    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2148    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
 13  1  2  0  0  0  0
 20  1  1  0  0  0  0
  2  3  1  0  0  0  0
 31  2  1  0  0  0  0
  2 49  1  1  0  0  0
  8  2  1  0  0  0  0
 34  3  1  0  0  0  0
  3 51  1  6  0  0  0
  4  8  1  0  0  0  0
 19  4  1  0  0  0  0
 33  4  1  0  0  0  0
  4 50  1  1  0  0  0
  5 10  1  0  0  0  0
 16  5  1  0  0  0  0
  5 22  1  1  0  0  0
  6 12  1  0  0  0  0
 17  6  1  0  0  0  0
  6 27  1  6  0  0  0
  7 11  1  0  0  0  0
  7 28  1  6  0  0  0
 18  7  1  0  0  0  0
  8 15  1  0  0  0  0
  8 59  1  6  0  0  0
  9 22  1  0  0  0  0
 11  9  1  0  0  0  0
 14  9  1  0  0  0  0
  9 62  1  1  0  0  0
 10 29  1  0  0  0  0
 12 10  1  0  0  0  0
 10 61  1  6  0  0  0
 15 13  1  0  0  0  0
 21 14  1  0  0  0  0
 14 44  1  1  0  0  0
 36 15  2  0  0  0  0
 16 46  1  6  0  0  0
 16 17  1  0  0  0  0
 17 45  1  1  0  0  0
 18 21  1  0  0  0  0
 18 47  1  1  0  0  0
 23 19  1  0  0  0  0
 19 63  1  6  0  0  0
 19 35  1  0  0  0  0
 25 20  1  0  0  0  0
 26 20  1  0  0  0  0
 20 60  1  6  0  0  0
 21 48  1  6  0  0  0
 55 23  1  0  0  0  0
 56 23  1  0  0  0  0
 23 30  1  0  0  0  0
 24 25  1  0  0  0  0
 24 32  1  1  0  0  0
 24 57  1  6  0  0  0
 39 24  1  0  0  0  0
 37 26  1  0  0  0  0
 40 26  1  0  0  0  0
 26 58  1  1  0  0  0
 42 27  2  0  0  0  0
 52 27  1  0  0  0  0
 41 28  2  0  0  0  0
 53 28  1  0  0  0  0
 30 29  1  1  0  0  0
 30 38  1  0  0  0  0
 35 31  1  0  0  0  0
 43 32  2  0  0  0  0
 54 32  1  0  0  0  0
 38 33  1  0  0  0  0
 37 34  1  0  0  0  0
 39 40  1  0  0  0  0
M  END
>  <Mol_ID> (886)
1768

>  <Formula> (886)
C42H68N2O16

>  <MolWeight> (886)
856.99312

>  <Cat> (886)
S3622

>  <Name> (886)
Diammonium Glycyrrhizinate

>  <Synonyms> (886)
N/A

>  <Target> (886)
Others

>  <Form> (886)
ammonium salt 

>  <CAS> (886)
79165-06-3

>  <URL> (886)
http://www.selleckchem.com/products/diammonium-glycyrrhizinate.html

$$$$
S3611 (+)-Fangchinoline.cdx
csChFnd80/03062013462D

 47 53  0  0  0  0  0  0  0  0999 V2000
    3.6373   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7622   11.7124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   12.9249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   12.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119   13.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7249    7.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.7000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870   11.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  2  1  0  0  0  0
  9 11  1  0  0  0  0
  4 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
  5 19  1  0  0  0  0
 19 20  1  0  0  0  0
 17 21  1  0  0  0  0
 21 22  1  0  0  0  0
 14 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 15  1  0  0  0  0
 23 27  1  0  0  0  0
 24 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 29  1  0  0  0  0
 31 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 36  1  0  0  0  0
 10 42  1  0  0  0  0
 42 39  1  0  0  0  0
 10 43  1  1  0  0  0
 32 44  1  0  0  0  0
 44 45  1  0  0  0  0
 23 46  1  6  0  0  0
 18 47  1  0  0  0  0
M  END
>  <Mol_ID> (887)
1769

>  <Formula> (887)
C37H40N2O6

>  <MolWeight> (887)
608.7233

>  <Cat> (887)
S3611

>  <Name> (887)
(+)-Fangchinoline

>  <Synonyms> (887)
(+)-Limacine, Tetrandrine B, Hanfangichin B

>  <Target> (887)
Others

>  <Form> (887)
free base

>  <CAS> (887)
436-77-1

>  <URL> (887)
http://www.selleckchem.com/products/s-s-fangchinoline.html

$$$$
S3613 Scoparone.cdx
csChFnd80/03062013462D

 15 16  0  0  0  0  0  0  0  0999 V2000
    4.8555    2.0934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8383    0.7082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6474    2.7933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0591    2.7947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6377    0.0031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0488    0.0013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4283    2.0979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2766    2.0905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4298    0.7110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2683    0.7022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2120    2.8001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2135    0.0088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4845    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0015    0.7086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
M  END
>  <Mol_ID> (888)
1770

>  <Formula> (888)
C11H10O4

>  <MolWeight> (888)
206.1947

>  <Cat> (888)
S3613

>  <Name> (888)
Scoparone

>  <Synonyms> (888)
6,7-dimethoxycoumarin, Aesculetin dimethyl ether, 6,7-Dimethylesculetin, Escoparone

>  <Target> (888)
Others

>  <Form> (888)
free base

>  <CAS> (888)
120-08-1

>  <URL> (888)
http://www.selleckchem.com/products/scoparone.html

$$$$
S3615 Dehydrocostus Lactone.cdx
csChFnd80/03062013462D

 19 21  0  0  0  0  0  0  0  0999 V2000
    2.7509    2.2225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1858    3.5533    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5841    3.5548    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0184    2.2253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8868    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4125    6.7363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3705    5.8013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9160    4.5210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3103    4.6475    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4441    4.6475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1553    6.0174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8682    6.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6533    6.0001    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8868    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8682    8.0336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3505    1.7947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6533    7.3991    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6103    3.4351    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  1  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  6 13  1  0  0  0  0
  9 13  1  0  0  0  0
  2  9  1  0  0  0  0
  3 10  1  0  0  0  0
  5 14  2  0  0  0  0
  8 15  2  0  0  0  0
 12 16  2  0  0  0  0
  4 17  2  0  0  0  0
 13 18  1  6  0  0  0
  9 19  1  6  0  0  0
M  END
>  <Mol_ID> (889)
1771

>  <Formula> (889)
C15H18O2

>  <MolWeight> (889)
230.30222

>  <Cat> (889)
S3615

>  <Name> (889)
Dehydrocostus Lactone

>  <Synonyms> (889)
N/A

>  <Target> (889)
 IKK¦Â

>  <Form> (889)
free base

>  <CAS> (889)
477-43-0

>  <URL> (889)
http://www.selleckchem.com/products/dehydrocostus-lactone.html

$$$$
S3610 Cordycepin.cdx
csChFnd80/03062013462D

 18 20  0  0  0  0  0  0  0  0999 V2000
    2.8869    5.3861    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2156    5.8220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4576    4.0535    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0612    6.5167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2156    7.2220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4293    5.1212    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1289    3.6176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2832    2.9247    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8813    7.6513    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4267    7.9212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6450    5.8231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1289    2.2177    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4631    1.7883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6832    2.9247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6360    7.2231    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4267    9.3250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1498    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  1  1  1  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5  9  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  6  0  0  0
 10 15  2  0  0  0  0
 10 16  1  0  0  0  0
 11 15  1  0  0  0  0
 12 17  1  1  0  0  0
 12 13  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
>  <Mol_ID> (890)
1774

>  <Formula> (890)
C10H13N5O3

>  <MolWeight> (890)
251.24192

>  <Cat> (890)
S3610

>  <Name> (890)
Cordycepin

>  <Synonyms> (890)
N/A

>  <Target> (890)
Others

>  <Form> (890)
free base

>  <CAS> (890)
73-03-0

>  <URL> (890)
http://www.selleckchem.com/products/cordycepin.html

$$$$
S3626 Sesamol.cdx
csChFnd80/03062013462D

 10 11  0  0  0  0  0  0  0  0999 V2000
    3.6251    0.6916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6348    2.0915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9535    0.2497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4078    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4273    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9693    2.5149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7843    1.3766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2003    0.7084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  6  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
>  <Mol_ID> (891)
1778

>  <Formula> (891)
C7H6O3

>  <MolWeight> (891)
138.12074

>  <Cat> (891)
S3626

>  <Name> (891)
Sesamol

>  <Synonyms> (891)
1,3-Benzodioxol-5-ol, 3,4-Methylenedioxyphenol

>  <Target> (891)
Others

>  <Form> (891)
free base

>  <CAS> (891)
533-31-3

>  <URL> (891)
http://www.selleckchem.com/products/sesamol.html

$$$$
S3646 Thimerosal.cdx
csChFnd80/03062013462D

 14 13  0  0  0  0  0  0  0  0999 V2000
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 Hg  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0752    2.1502    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7  9  2  0  0  0  0
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
>  <Mol_ID> (892)
1785

>  <Formula> (892)
C9H9HgNaO2S

>  <MolWeight> (892)
404.81133

>  <Cat> (892)
S3646

>  <Name> (892)
Thimerosal

>  <Synonyms> (892)
Thiomersalate, Mercurothiolate

>  <Target> (892)
Antifection

>  <Form> (892)
sodium salt

>  <CAS> (892)
54-64-8

>  <URL> (892)
http://www.selleckchem.com/products/thimerosal.html

$$$$
S3675 Umbelliferone.cdx
csChFnd80/03062013462D

 12 13  0  0  0  0  0  0  0  0999 V2000
    3.6420    2.0870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6420    0.7101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4335    2.7937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8470    2.7937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4335    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8369    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2150    2.0870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0689    2.0870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2150    0.7101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0689    0.7101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2738    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  2  0  0  0  0
M  END
>  <Mol_ID> (893)
1786

>  <Formula> (893)
C9H6O3

>  <MolWeight> (893)
162.14214

>  <Cat> (893)
S3675

>  <Name> (893)
Umbelliferone

>  <Synonyms> (893)
7-hydroxycoumarin, hydrangine, skimmetine, beta-umbelliferone

>  <Target> (893)
Others

>  <Form> (893)
free base

>  <CAS> (893)
93-35-6

>  <URL> (893)
http://www.selleckchem.com/products/umbelliferone.html

$$$$
S3676 Carbendazim.cdx
csChFnd80/03062013462D

 14 15  0  0  0  0  0  0  0  0999 V2000
    2.4531    0.7150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4338    2.1148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7960    0.3077    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2532    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7532    2.5724    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2092    2.7994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5972    1.4592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0381    0.6794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9970    1.4785    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6817    2.7031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0799    2.7224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9643    3.9070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7634    3.9449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  7  2  0  0  0  0
  6  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  1  0  0  0  0
M  END
>  <Mol_ID> (894)
1787

>  <Formula> (894)
C9H9N3O2

>  <MolWeight> (894)
191.18666

>  <Cat> (894)
S3676

>  <Name> (894)
Carbendazim

>  <Synonyms> (894)
Mercarzole, Carbendazole

>  <Target> (894)
Others

>  <Form> (894)
free base

>  <CAS> (894)
10605-21-7

>  <URL> (894)
http://www.selleckchem.com/products/carbendazim.html

$$$$
S3677 Cinnamic acid.cdx
csChFnd80/03062013462D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.4223    2.0947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6347    2.7947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4281    0.7078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8457    2.0955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2198    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0588    2.7960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0029    0.6921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2709    2.0962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0588    4.1964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
M  END
>  <Mol_ID> (895)
1788

>  <Formula> (895)
C9H8O2

>  <MolWeight> (895)
148.15862

>  <Cat> (895)
S3677

>  <Name> (895)
Cinnamic acid

>  <Synonyms> (895)
trans-Cinnamic acid, Phenylacrylic acid, Cinnamylic acid, 3-Phenylacrylic acid|(E)-Cinnamic acid

>  <Target> (895)
Others

>  <Form> (895)
free base

>  <CAS> (895)
140-10-3

>  <URL> (895)
http://www.selleckchem.com/products/cinnamic-acid.html

$$$$
S3661 2-Methoxy-1,4-naphthoquinone.cdx
csChFnd80/03062013462D

 14 15  0  0  0  0  0  0  0  0999 V2000
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7 10  2  0  0  0  0
  9 12  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
>  <Mol_ID> (896)
1789

>  <Formula> (896)
C11H8O3

>  <MolWeight> (896)
188.17942

>  <Cat> (896)
S3661

>  <Name> (896)
2-Methoxy-1,4-naphthoquinone

>  <Synonyms> (896)
N/A

>  <Target> (896)
PKC

>  <Form> (896)
free base

>  <CAS> (896)
2348-82-5

>  <URL> (896)
http://www.selleckchem.com/products/2-methoxy-1-4-naphthoquinone.html

$$$$
S3668 Thymopentin.cdx
csChFnd80/03062013462D

 48 48  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6995    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    9.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    5.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3368    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    6.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.9741    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114   10.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   10.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   11.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   12.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   12.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0995    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  1  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 19 23  1  0  0  0  0
 19 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  6  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 26 30  1  0  0  0  0
 26 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 32 36  1  1  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 37  1  0  0  0  0
 40 43  1  0  0  0  0
  6 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  2  0  0  0  0
 21 48  1  0  0  0  0
M  END
>  <Mol_ID> (897)
1791

>  <Formula> (897)
C30H49N9O9

>  <MolWeight> (897)
679.76496

>  <Cat> (897)
S3668

>  <Name> (897)
Thymopentin

>  <Synonyms> (897)
TP5

>  <Target> (897)
Immunology & Inflammation related

>  <Form> (897)
free base

>  <CAS> (897)
69558-55-0

>  <URL> (897)
http://www.selleckchem.com/products/thymopentin.html

$$$$
S3665 Trolox.cdx
csChFnd80/03062013462D

 18 19  0  0  0  0  0  0  0  0999 V2000
    3.6386    3.5023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6413    2.1023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8550    1.4046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4302    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0635    3.5069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2138    3.4977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4222    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0662    2.1069    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.2164    2.0977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4328    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4444    2.3526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5475    0.7922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0053    1.3954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3464    1.2819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9208    3.6691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  6 12  1  0  0  0  0
  7 10  1  0  0  0  0
  8 13  1  0  0  0  0
  8 11  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  2  0  0  0  0
M  END
>  <Mol_ID> (898)
1795

>  <Formula> (898)
C14H18O4

>  <MolWeight> (898)
250.29032

>  <Cat> (898)
S3665

>  <Name> (898)
Trolox

>  <Synonyms> (898)
N/A

>  <Target> (898)
Vitamin

>  <Form> (898)
free base

>  <CAS> (898)
53188-07-1

>  <URL> (898)
http://www.selleckchem.com/products/trolox.html

$$$$
S3671 Quinestrol.cdx
csChFnd80/03062013462D

 30 34  0  0  0  0  0  0  0  0999 V2000
   10.7224    2.7694    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.7224    4.1486    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5014    2.0743    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.1527    2.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9375    4.8383    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5014    4.8383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7224    5.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2861    2.7694    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.5014    0.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1527    4.1486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0906    5.8896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6833    6.3077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2861    4.1486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0710    2.0743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2861    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2436    6.9409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0710    0.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8556    2.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8556    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6348    2.0743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6348    0.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4195    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2043    0.7177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1252    2.0743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9269    0.1694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7346    2.4361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8013    1.4864    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5014    3.3065    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3031    1.4864    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 28  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  1  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 29  1  1  0  0  0
  4 10  1  0  0  0  0
  5 11  1  6  0  0  0
  5 12  1  0  0  0  0
  5 10  1  0  0  0  0
  6 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 13  1  0  0  0  0
  8 30  1  6  0  0  0
  9 15  1  0  0  0  0
 11 16  3  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 17  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
>  <Mol_ID> (899)
1802

>  <Formula> (899)
C25H32O2

>  <MolWeight> (899)
364.52038

>  <Cat> (899)
S3671

>  <Name> (899)
Quinestrol

>  <Synonyms> (899)
Ethinylestradiol 3-cyclopentyl ether, EE2CPE, W-3566

>  <Target> (899)
Estrogen/progestogen Receptor

>  <Form> (899)
free base

>  <CAS> (899)
152-43-2

>  <URL> (899)
http://www.selleckchem.com/products/quinestrol.html

$$$$
S3725 ELR-510444.cdx
csChFnd80/03062013462D

 25 27  0  0  0  0  0  0  0  0999 V2000
   12.3142    3.0690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3142    4.4655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5289    5.1668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7478    4.4630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7478    3.0578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5359    2.3581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0993    2.3676    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.3985    3.5815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7985    1.1566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8869    1.6676    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.9536    5.1592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6732    2.3683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6732    3.7467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4596    4.4474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2490    3.7484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2490    2.3643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4508    1.6704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8806    4.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0167    1.6528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8502    0.2849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4817    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7817    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7247    2.2517    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3918    1.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5155    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  7  8  2  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  1  7  1  0  0  0  0
  4 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 12 17  2  0  0  0  0
 13 18  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 19 23  1  0  0  0  0
 24 25  3  0  0  0  0
 22 24  1  0  0  0  0
 16 19  1  0  0  0  0
 10 12  1  0  0  0  0
M  END
>  <Mol_ID> (900)
1806

>  <Formula> (900)
C19H16N2O2S2

>  <MolWeight> (900)
368.47254

>  <Cat> (900)
S3725

>  <Name> (900)
ELR-510444

>  <Synonyms> (900)
N/A

>  <Target> (900)
microtubule

>  <Form> (900)
free base

>  <CAS> (900)
1233948-35-0

>  <URL> (900)
http://www.selleckchem.com/products/elr-510444.html

$$$$
S3731 Tipiracil hydrochloride.cdx
csChFnd80/03062013462D

 17 17  0  0  0  0  0  0  0  0999 V2000
    1.2124    3.4490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2020    4.8526    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4061    5.5598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    4.8706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6423    3.4795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4269    2.7598    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4061    6.9597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8456    2.7848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4848    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3405    2.9483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2590    4.0049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5379    5.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1738    4.8900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6554    1.5842    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8372    5.5706    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.9275    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  2  0  0  0  0
  3  8  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  2  0  0  0  0
  9 10  1  0  0  0  0
  5  9  1  0  0  0  0
  4 16  1  0  0  0  0
M  END
>  <Mol_ID> (901)
1807

>  <Formula> (901)
C9H12Cl2N4O2

>  <MolWeight> (901)
279.12318

>  <Cat> (901)
S3731

>  <Name> (901)
Tipiracil hydrochloride

>  <Synonyms> (901)
MA-1 hydrochloride

>  <Target> (901)
thymidine phosphorylase

>  <Form> (901)
hydrochloride

>  <CAS> (901)
183204-72-0

>  <URL> (901)
http://www.selleckchem.com/products/tipiracil-hydrochloride.html

$$$$
S3658 O6-Benzylguanine.cdx
csChFnd80/03062013462D

 18 20  0  0  0  0  0  0  0  0999 V2000
    3.6598    2.0869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4399    2.7928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6598    0.7061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9604    2.5247    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2201    2.0869    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4399    4.1782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4399    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9604    0.2725    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7737    1.4120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2201    0.7061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6598    4.8799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6598    6.2920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4399    6.9712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8799    6.9712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4399    8.3789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8799    8.3521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6598    9.0580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 10  2  0  0  0  0
  8  9  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 18  2  0  0  0  0
M  END
>  <Mol_ID> (902)
1822

>  <Formula> (902)
C12H11N5O

>  <MolWeight> (902)
241.24864

>  <Cat> (902)
S3658

>  <Name> (902)
O6-Benzylguanine

>  <Synonyms> (902)
O6-BG

>  <Target> (902)
O6-alkylguanine DNA alkyltransferase

>  <Form> (902)
free base

>  <CAS> (902)
19916-73-5

>  <URL> (902)
http://www.selleckchem.com/products/o6-benzylguanine.html

$$$$
S3659 Fludrocortisone (acetate).cdx
csChFnd80/03062013462D

 32 35  0  0  0  0  0  0  0  0999 V2000
    4.8356    2.7560    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6921    2.0803    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0315    2.0803    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8356    4.1607    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8356    1.3523    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6921    0.6766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4439    2.7560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6921    3.4317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2273    2.7560    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0315    0.7278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0315    4.8365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5877    4.8365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8356    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4439    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2481    2.0803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2273    4.1607    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6200    2.7560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2481    0.7278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4242    4.8365    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2273    5.5122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6200    4.1607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4242    6.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6200    5.6167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5677    6.8647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1762    6.9159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5677    8.2684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8158    8.9964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8158   10.3999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0117    8.2684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0315    3.4840    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2273    1.3523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  6  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  1  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 31  1  1  0  0  0
  4 11  1  0  0  0  0
  4 12  1  1  0  0  0
  6 13  1  0  0  0  0
  6 14  2  0  0  0  0
  7 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 32  1  6  0  0  0
 10 13  1  0  0  0  0
 11 16  1  0  0  0  0
 14 18  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 16 20  1  1  0  0  0
 17 21  1  0  0  0  0
 18 22  2  0  0  0  0
 19 21  1  0  0  0  0
 19 23  1  1  0  0  0
 19 24  1  6  0  0  0
 23 25  1  0  0  0  0
 23 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
M  END
>  <Mol_ID> (903)
1823

>  <Formula> (903)
C23H31FO6

>  <MolWeight> (903)
422.4870432

>  <Cat> (903)
S3659

>  <Name> (903)
Fludrocortisone acetate

>  <Synonyms> (903)
9¦Á-fluorocortisol acetate

>  <Target> (903)
others

>  <Form> (903)
free base

>  <CAS> (903)
514-36-3

>  <URL> (903)
http://www.selleckchem.com/products/fludrocortisone-acetate.html

$$$$
S3695 Cystamine dihydrochloride.cdx
csChFnd80/03062013462D

 10  7  0  0  0  0  0  0  0  0999 V2000
    5.3463    0.7971    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.5159    0.0626    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.1177    0.1322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7480    0.7274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9167    0.8632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6846    0.1984    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1776    0.6649    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    7.8646    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.8646    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
M  END
>  <Mol_ID> (904)
1826

>  <Formula> (904)
C4H14Cl2N2S2

>  <MolWeight> (904)
225.20336

>  <Cat> (904)
S3695

>  <Name> (904)
Cystamine dihydrochloride

>  <Synonyms> (904)
Decarboxycystine dihydrochloride, 2-Aminoethyl disulfide dihydrochloride

>  <Target> (904)
Antifection

>  <Form> (904)
dihydrochloride

>  <CAS> (904)
56-17-7

>  <URL> (904)
http://www.selleckchem.com/products/cystamine-dihydrochloride.html

$$$$
S3653 Spermidine trihydrochloride.cdx
csChFnd80/03062013462D

 13  9  0  0  0  0  0  0  0  0999 V2000
    6.3484    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1360    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5609    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9236    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7733    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7111    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9857    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4987    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1982    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2862    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    8.0340    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.0340    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    6.6340    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
M  END
>  <Mol_ID> (905)
1831

>  <Formula> (905)
C7H22Cl3N3

>  <MolWeight> (905)
254.62868

>  <Cat> (905)
S3653

>  <Name> (905)
Spermidine trihydrochloride

>  <Synonyms> (905)
 	4-Azaoctamethylenediamine trihydrochloride

>  <Target> (905)
NMDAR,Autophagy

>  <Form> (905)
trihydrochloride

>  <CAS> (905)
334-50-9

>  <URL> (905)
http://www.selleckchem.com/products/spermidine-trihydrochloride.html

$$$$
S3718 Leuprolide Acetate.cdx
csChFnd80/03062013462D

 91 95  0  0  0  0  0  0  0  0999 V2000
   10.7290    3.6027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8583    2.5671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3666    4.9550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9738    3.1509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6297    1.3441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4373    2.5011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0143    5.3173    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.9409    1.7409    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0128    0.0772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7875    1.2229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0244    4.3274    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6520    6.6696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5363    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6721    4.6897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6419    7.6596    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2997    7.0320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6821    3.6998    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3097    6.0420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2796    9.0119    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3298    4.0621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0445    2.3475    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2695   10.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9273    9.3742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9675    5.4144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0545    1.3575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6218    9.6395    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9072   11.3541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9373    8.3843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6396    5.8944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8586    6.4717    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7022    1.7199    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4169    0.0052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6118   10.6294    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7554    7.2950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1279    7.6748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1753    3.0604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5236    0.7943    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.9641   10.2671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2494   11.9817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7524    3.0640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3227    1.6537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3264    8.9148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2394   12.9717    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8971   12.3441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.1949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3072    7.9404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6705    8.5954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5917   12.6093    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.7095    6.5573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0892    7.1742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5816   13.5993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9540   11.2570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0424    6.1938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9339   13.2369    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.2193   14.9516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3063   10.8947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3714    4.8330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9239   14.2269    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.6687    9.5424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2963   11.8846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5615   15.5792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2762   13.8645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5515   16.5691    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.2092   15.9415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.6385   12.5122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9038   16.2068    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.6486   11.5223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9908   12.1499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8937   17.1967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2661   14.8545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5314   18.5490    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.2460   16.8344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.6184   14.4921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3968   19.6072    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.2015   19.0723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6084   15.4821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6127   20.8079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7956   19.6072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2887   20.4172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9607   15.1197    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.4831   20.7980    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.5081   18.3730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.9506   16.1097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7894   21.9996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3029   15.7473    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.5883   17.4620    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.4924   23.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9537    3.7265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7413    3.0265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1661    3.0265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.9537    5.1265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5  8  1  0  0  0  0
  6 10  2  0  0  0  0
  7 11  1  6  0  0  0
  7 12  1  0  0  0  0
  9 13  2  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  2  0  0  0  0
 14 17  1  0  0  0  0
 14 18  2  0  0  0  0
 19 15  1  1  0  0  0
 17 20  1  0  0  0  0
 17 21  1  1  0  0  0
 19 22  1  0  0  0  0
 19 23  1  0  0  0  0
 20 24  1  0  0  0  0
 21 25  1  0  0  0  0
 22 26  1  0  0  0  0
 22 27  2  0  0  0  0
 23 28  1  0  0  0  0
 24 29  2  0  0  0  0
 24 30  1  0  0  0  0
 31 25  1  1  0  0  0
 25 32  2  0  0  0  0
 33 26  1  6  0  0  0
 29 34  1  0  0  0  0
 30 35  2  0  0  0  0
 31 36  1  0  0  0  0
 31 37  1  0  0  0  0
 33 38  1  0  0  0  0
 33 39  1  0  0  0  0
 34 35  1  0  0  0  0
 36 40  1  0  0  0  0
 37 41  1  0  0  0  0
 38 42  1  0  0  0  0
 39 43  1  0  0  0  0
 39 44  2  0  0  0  0
 40 41  1  0  0  0  0
 41 45  2  0  0  0  0
 42 46  2  0  0  0  0
 42 47  1  0  0  0  0
 48 43  1  1  0  0  0
 46 49  1  0  0  0  0
 47 50  2  0  0  0  0
 48 51  1  0  0  0  0
 48 52  1  0  0  0  0
 49 53  2  0  0  0  0
 50 53  1  0  0  0  0
 51 54  1  0  0  0  0
 51 55  2  0  0  0  0
 52 56  1  0  0  0  0
 53 57  1  0  0  0  0
 58 54  1  6  0  0  0
 56 59  1  0  0  0  0
 56 60  1  0  0  0  0
 58 61  1  0  0  0  0
 58 62  1  0  0  0  0
 61 63  1  0  0  0  0
 61 64  2  0  0  0  0
 62 65  1  0  0  0  0
 66 63  1  6  0  0  0
 65 67  1  0  0  0  0
 65 68  1  0  0  0  0
 66 69  1  0  0  0  0
 66 70  1  0  0  0  0
 69 71  1  0  0  0  0
 69 72  2  0  0  0  0
 70 73  1  0  0  0  0
 71 74  1  0  0  0  0
 71 75  1  0  0  0  0
 73 76  1  0  0  0  0
 74 77  1  0  0  0  0
 74 78  1  1  0  0  0
 75 79  1  0  0  0  0
 76 80  1  0  0  0  0
 77 79  1  0  0  0  0
 78 81  1  0  0  0  0
 78 82  2  0  0  0  0
 80 83  1  0  0  0  0
 81 84  1  0  0  0  0
 83 85  1  0  0  0  0
 83 86  2  0  0  0  0
 84 87  1  0  0  0  0
 88 89  1  0  0  0  0
 88 90  1  0  0  0  0
 88 91  2  0  0  0  0
M  END
>  <Mol_ID> (906)
1835

>  <Formula> (906)
C61H88N16O14

>  <MolWeight> (906)
1269.45022

>  <Cat> (906)
S3718

>  <Synonyms> (906)
Leuprorelin Acetate

>  <Target> (906)
GnRHR

>  <Form> (906)
acetate

>  <CAS> (906)
74381-53-6

>  <URL> (906)
http://www.selleckchem.com/products/leuprolide-acetate.html

$$$$
S3745 Balsalazide disodium.cdx
csChFnd80/03062013462D

 30 27  0  0  0  0  0  0  0  0999 V2000
    2.4236    2.1765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6446    2.8815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2115    2.8763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4236    0.7749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6446    4.2745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2115    4.2689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2102    0.0743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6360    0.0749    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.8548    4.9732    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4212    4.9808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0638    4.2752    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2787    4.9766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2787    6.3759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4922    4.2760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4998    7.0809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6974    4.9718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7264    6.3727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9246    7.0645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1500    6.3570    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9246    8.4506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3566    7.0537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5727    6.3516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7840    7.0509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7840    8.4506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9977    6.3502    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.1752   11.5199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7752   11.5199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0417    0.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   18.3855    6.3438    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 11  1  0  0  0  0
 10 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
M  END
>  <Mol_ID> (907)
1842

>  <Formula> (907)
C17H17N3Na2O8

>  <MolWeight> (907)
437.31172

>  <Cat> (907)
S3745

>  <Name> (907)
Balsalazide disodium

>  <Synonyms> (907)
N/A

>  <Target> (907)
Immunology & Inflammation related

>  <Form> (907)
disodium salt dihydrate

>  <CAS> (907)
150399-21-6

>  <URL> (907)
http://www.selleckchem.com/products/balsalazide-disodium.html

$$$$
S3739 Calcipotriene.cdx
csChFnd80/03062013462D

 32 35  0  0  0  0  0  0  0  0999 V2000
    1.2150    0.7015    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4274    0.0015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6424    0.7030    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6424    2.1103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4217    2.8150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2000    2.1097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8484    0.0067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8465    2.8055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4217    4.2044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6246    4.8989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1395    8.8379    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9607    7.7062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1380    6.5771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8193    6.9999    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6246    6.3101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4038    7.0150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4038    8.4022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6051    9.0958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8071    8.4018    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9562    9.7988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6366   11.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5728   10.1691    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9255   10.5301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9144    9.5391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2671    9.9000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.6309   11.2519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2560    8.9090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6170    7.5563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6079    8.5452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9604    5.6195    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3520    9.5379    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  6  0  0  0
  3  8  1  1  0  0  0
  4  9  2  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 12 20  1  0  0  0  0
 15 20  1  0  0  0  0
 20 21  1  1  0  0  0
 23 22  1  6  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  1  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 28 30  1  0  0  0  0
 26 28  1  0  0  0  0
 12 23  1  0  0  0  0
 11 16  2  0  0  0  0
  5 10  2  0  0  0  0
 15 31  1  6  0  0  0
 12 32  1  6  0  0  0
M  END
>  <Mol_ID> (908)
1851

>  <Formula> (908)
C27H40O3

>  <MolWeight> (908)
412.6047

>  <Cat> (908)
S3739

>  <Name> (908)
Calcipotriene

>  <Synonyms> (908)
Calcipotriol

>  <Target> (908)
Others

>  <Form> (908)
free base

>  <CAS> (908)
112965-21-6

>  <URL> (908)
http://www.selleckchem.com/products/calcipotriene.html

$$$$
S3694 Glucosamine (hydrochloride).cdx
csChFnd80/03062013462D

 13 12  0  0  0  0  0  0  0  0999 V2000
    2.4290    3.5017    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4035    2.1151    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6220    4.1833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2165    4.2017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6127    1.3999    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1910    1.4151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8267    3.4870    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.0000    3.4993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8234    2.0754    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6127    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0392    4.1870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0358    1.3754    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7747    2.2587    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  6  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  1  0  0  0
  7 11  1  0  0  0  0
  7  9  1  0  0  0  0
  9 12  1  6  0  0  0
M  END
>  <Mol_ID> (909)
1854

>  <Formula> (909)
C6H14ClNO5

>  <MolWeight> (909)
215.63206

>  <Cat> (909)
S3694

>  <Name> (909)
Glucosamine hydrochloride

>  <Synonyms> (909)
2-Amino-2-deoxy-glucose HCl, Chitosamine HCl

>  <Target> (909)
Others

>  <Form> (909)
hydrochloride

>  <CAS> (909)
66-84-2

>  <URL> (909)
http://www.selleckchem.com/products/glucosamine-hydrochloride.html

$$$$
S3679 Flavanone.cdx
csChFnd80/03062013462D

 17 19  0  0  0  0  0  0  0  0999 V2000
    2.4279    4.2107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4285    2.8107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6368    4.8907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2142    4.9023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6414    2.1075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2148    2.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8561    4.1832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6368    6.2907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8412    2.8125    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.0004    2.8101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0536    2.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0565    0.7017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2584    2.7919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2590    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4684    2.0820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4760    0.6989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  2  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Mol_ID> (910)
1856

>  <Formula> (910)
C15H12O2

>  <MolWeight> (910)
224.25458

>  <Cat> (910)
S3679

>  <Name> (910)
Flavanone

>  <Synonyms> (910)
2,3-Dihydroflavone, 4-Flavanone, 2-Phenyl-4-chromanone, 2-Phenylchroman-4-one

>  <Target> (910)
Others

>  <Form> (910)
free base

>  <CAS> (910)
487-26-3

>  <URL> (910)
http://www.selleckchem.com/products/flavanone.html

$$$$
Rotenone.cdx
csChFnd80/03062013462D

 31 35  0  0  0  0  0  0  0  0999 V2000
    2.4207    6.2951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8455    6.2951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    6.9951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6852    7.2851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0496    8.5325    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.6669    8.3135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6830    9.7756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0762    9.8486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9232   10.9456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    7.6903    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    3.4951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  3  1  0  0  0  0
  8 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18  9  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 18  1  0  0  0  0
 12 22  1  0  0  0  0
 22 23  1  0  0  0  0
 13 24  1  0  0  0  0
 24 25  1  0  0  0  0
  7 26  2  0  0  0  0
 20 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
  5 30  1  6  0  0  0
  4 31  1  6  0  0  0
M  END
>  <Mol_ID> (911)
1863

>  <Formula> (911)
C23H22O6

>  <MolWeight> (911)
394.41718

>  <Cat> (911)
S2348

>  <Name> (911)
Rotenone (Barbasco)

>  <Synonyms> (911)
Barbasco, Dactinol, Paraderil, Rotenon, Rotocide

>  <Target> (911)
Antifection

>  <Form> (911)
free base

>  <CAS> (911)
83-79-4

>  <URL> (911)
http://www.selleckchem.com/products/rotenone-barbasco.html

$$$$
S3751 Quinidine sulfate.cdx
csChFnd80/03062013462D

 59 62  0  0  0  0  0  0  0  0999 V2000
   22.8927    4.9788    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   21.4929    4.9788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.3212    4.9788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.8927    3.5789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.8927    6.3569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4305   15.0399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0306   15.0399    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4681    2.1811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7664    2.8552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4644    0.7099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2802    2.8801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7664    4.2548    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.9531    2.1503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2093    0.0420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6708    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0562    2.1942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9909    4.9618    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.5660    4.9478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9554    0.7175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0288    0.7534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8438    2.8942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8545    5.8961    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
   15.5336    6.1517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8438    4.3019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4751    7.4327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1531    5.7272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3557    7.1012    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.7797    8.4799    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.6665    6.9782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6978    9.8775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9102   10.5775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8722    3.8637    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1830    8.2307    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6243    2.4728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9226    3.1469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6206    1.0016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4364    3.1718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9226    4.5465    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1093    2.4420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3656    0.3337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8271    0.2917    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.4858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1472    5.2535    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7223    5.2395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1117    1.0091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1850    1.0451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0108    6.1878    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    5.6899    6.4433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.5935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6314    7.7244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3093    6.0189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5120    7.3929    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9359    8.7715    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8228    7.2698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8540   10.1692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0665   10.8692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0284    4.1554    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3392    8.5223    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  2  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  2  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  6  0  0  0
 13 19  1  0  0  0  0
 14 20  2  0  0  0  0
 15 19  2  0  0  0  0
 16 21  1  0  0  0  0
 16 20  1  0  0  0  0
 17 22  1  0  0  0  0
 17 23  1  0  0  0  0
 17 32  1  6  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 22 26  1  0  0  0  0
 23 27  1  0  0  0  0
 25 28  1  0  0  0  0
 26 29  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 33  1  6  0  0  0
 28 30  1  6  0  0  0
 30 31  2  0  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
 34 37  1  0  0  0  0
 35 38  1  0  0  0  0
 35 39  2  0  0  0  0
 36 40  1  0  0  0  0
 36 41  1  0  0  0  0
 37 42  2  0  0  0  0
 38 43  1  0  0  0  0
 38 44  1  6  0  0  0
 39 45  1  0  0  0  0
 40 46  2  0  0  0  0
 41 45  2  0  0  0  0
 42 47  1  0  0  0  0
 42 46  1  0  0  0  0
 43 48  1  0  0  0  0
 43 49  1  0  0  0  0
 43 58  1  6  0  0  0
 47 50  1  0  0  0  0
 48 51  1  0  0  0  0
 48 52  1  0  0  0  0
 49 53  1  0  0  0  0
 51 54  1  0  0  0  0
 52 55  1  0  0  0  0
 53 54  1  0  0  0  0
 53 55  1  0  0  0  0
 53 59  1  6  0  0  0
 54 56  1  6  0  0  0
 56 57  2  0  0  0  0
M  END
>  <Mol_ID> (912)
1865

>  <Formula> (912)
C40H54N4O10S

>  <MolWeight> (912)
782.94256

>  <Cat> (912)
S3751

>  <Name> (912)
Quinidine sulfate

>  <Synonyms> (912)
Chinidin Sodium, Pitayine Sodium, ¦Â-quinine Sodium, (+)-quinidine Sodium

>  <Target> (912)
sodium channels

>  <Form> (912)
sulfate dihydrate

>  <CAS> (912)
6591-63-5

>  <URL> (912)
http://www.selleckchem.com/products/quinidine-sulfate.html

$$$$
Colchicine.cdx
csChFnd80/03062013462D

 30 32  0  0  0  0  0  0  0  0999 V2000
    6.6958    2.2729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6958    0.8729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9082    0.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1207    0.8729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1207    2.2729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9082    2.9729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6012    3.1458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2363    2.8342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    1.5729    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2363    0.3115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6012    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2087    4.4071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6012    5.6685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2363    5.9800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1418    5.1071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1418    3.7071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9259    7.3402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5927    7.7514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8848    5.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    0.8729    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.5705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.9656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9082    4.3680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3289    2.9705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3289    0.1753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1165    5.0656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3289    4.3656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5371    0.8729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.2729    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11  2  1  0  0  0  0
  7 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16  8  2  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 15 19  2  0  0  0  0
  9 20  1  6  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
  6 24  1  0  0  0  0
  5 25  1  0  0  0  0
  4 26  1  0  0  0  0
 24 27  1  0  0  0  0
 25 28  1  0  0  0  0
 26 29  1  0  0  0  0
  9 30  1  1  0  0  0
M  END
>  <Mol_ID> (913)
1868

>  <Formula> (913)
C22H25NO6

>  <MolWeight> (913)
399.437

>  <Cat> (913)
S2284

>  <Name> (913)
Colchicine

>  <Synonyms> (913)
Colchineos, Colchisol, Colcin

>  <Target> (913)
Microtubule Associated inhibitor 

>  <Form> (913)
free base

>  <CAS> (913)
64-86-8

>  <URL> (913)
http://www.selleckchem.com/products/colchicine.html

$$$$
Cinchonine.cdx
csChFnd80/03062013462D

 24 27  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    4.8927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8087    5.0754    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    5.1021    4.5397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2729    6.0034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9544    5.6504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6610    6.1861    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.8087    6.4754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6610    7.5861    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4485    8.2861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2361    7.5861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1207    3.6803    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8734    8.2861    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  3  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 12 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 13 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 18  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 11 22  1  6  0  0  0
 12 23  1  6  0  0  0
 19 24  1  1  0  0  0
 17 16  1  0  0  0  0
M  END
>  <Mol_ID> (914)
1869

>  <Formula> (914)
C19H22N2O

>  <MolWeight> (914)
294.39078

>  <Cat> (914)
S2283

>  <Synonyms> (914)
N/A

>  <Target> (914)
Others

>  <Form> (914)
free base

>  <CAS> (914)
118-10-5

>  <URL> (914)
http://www.selleckchem.com/products/cinchonine.html

$$$$
S3666 Ilaprazole.cdx
csChFnd80/03062013462D

 26 29  0  0  0  0  0  0  0  0999 V2000
    5.8497    1.7228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8492    3.1228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6375    1.0225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1813    1.2906    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1806    3.5559    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6366    3.8225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4248    1.7221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0038    2.4235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4243    3.1221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4038    2.4240    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
   10.1042    1.2118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1034    3.6366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5042    1.2122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2038    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2046    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.6038    2.4253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5034    3.6371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6046    0.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3042    1.2131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3034    3.6380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7034    3.6384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2159    3.8193    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0691    5.2115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6996    5.5022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9371    3.2494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 19  2  0  0  0  0
 16 20  1  0  0  0  0
 18 19  1  0  0  0  0
 20 21  1  0  0  0  0
  9 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 22  1  0  0  0  0
M  END
>  <Mol_ID> (915)
1871

>  <Formula> (915)
C19H18N4O2S

>  <MolWeight> (915)
366.43682

>  <Cat> (915)
S3666

>  <Name> (915)
Ilaprazole

>  <Synonyms> (915)
IY-81149

>  <Target> (915)
Proton pump,TOPK 

>  <Form> (915)
free base

>  <CAS> (915)
172152-36-2

>  <URL> (915)
http://www.selleckchem.com/products/ilaprazole.html

$$$$
S4759 p-Coumaric Acid.cdx
csChFnd80/03062013462D

 12 12  0  0  0  0  0  0  0  0999 V2000
    7.7000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  4  9  2  0  0  0  0
  1 10  2  0  0  0  0
  1 11  1  0  0  0  0
  7 12  1  0  0  0  0
M  END
>  <Mol_ID> (916)
1874

>  <Formula> (916)
C9H8O3

>  <MolWeight> (916)
164.15802

>  <Cat> (916)
S4759

>  <Name> (916)
p-Coumaric Acid

>  <Synonyms> (916)
4-Hydroxycinnamic acid, P-Hydroxycinnamic acid, 4-Coumaric acid, Trans-p-Coumaric acid

>  <Target> (916)
Antifection

>  <Form> (916)
free base

>  <CAS> (916)
501-98-4

>  <URL> (916)
http://www.selleckchem.com/products/p-coumaric-acid.html

$$$$
S4758 Crocin.cdx
csChFnd80/03062013462D

 68 71  0  0  0  0  0  0  0  0999 V2000
    7.2378   10.4814    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2182    9.1229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4479   11.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1027   11.1579    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0413    8.4734    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4433   12.5793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8436   10.5636    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0980   12.5579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8479    9.1160    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0459    7.0734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6560   13.2848    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6289   11.2596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6379    8.4120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8358    6.3694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8525   12.6030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6632   14.6497    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6210    7.0654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8404    4.9694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0012   13.3071    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9249   15.3170    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4484   15.3456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4109    6.3613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0588   14.5693    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.2159   12.6111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9890   16.7155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4156    4.9613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3054   15.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2206   11.2049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2055    4.2573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2101    2.8573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6350    2.8654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0598    2.8734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4847    2.8815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2792    0.7775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    2.1855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9095    2.8895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1243    2.1935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3344    2.8975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3298    4.2975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5491    2.2016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5399    5.0016    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.7281    4.1912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5673    6.3650    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.9899    4.8889    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.8658    6.9552    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3537    7.0603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2046    4.1929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9898    6.2090    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.9644    8.3517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4109    4.8947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1999    6.9130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6276    4.1977    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.6520    2.8026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.9344    4.9177    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.7881    2.1028    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.1332    4.1248    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.9298    6.3177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.0536    2.7454    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.7305    0.7040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3820    4.7575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.2252    1.9790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5204    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4086    7.7654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1289    0.7984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  1  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  6  0  0  0
  5  9  1  0  0  0  0
  5 10  1  1  0  0  0
 11  6  1  1  0  0  0
  7 12  1  1  0  0  0
  7  9  1  0  0  0  0
  9 13  1  6  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 16 21  1  6  0  0  0
 17 22  2  0  0  0  0
 19 23  1  0  0  0  0
 19 24  1  1  0  0  0
 20 25  1  1  0  0  0
 20 23  1  0  0  0  0
 22 26  1  0  0  0  0
 23 27  1  6  0  0  0
 24 28  1  0  0  0  0
 26 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 37 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  2  0  0  0  0
 45 43  1  1  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 46 48  1  0  0  0  0
 47 49  1  0  0  0  0
 47 50  1  6  0  0  0
 48 51  1  1  0  0  0
 48 52  1  0  0  0  0
 49 53  1  1  0  0  0
 49 52  1  0  0  0  0
 51 54  1  0  0  0  0
 52 55  1  6  0  0  0
 56 54  1  1  0  0  0
 56 57  1  0  0  0  0
 56 58  1  0  0  0  0
 57 59  1  0  0  0  0
 58 60  1  0  0  0  0
 58 61  1  6  0  0  0
 59 62  1  0  0  0  0
 59 63  1  1  0  0  0
 60 64  1  1  0  0  0
 60 62  1  0  0  0  0
 62 65  1  6  0  0  0
 63 66  1  0  0  0  0
 17 67  1  0  0  0  0
 41 68  1  0  0  0  0
M  END
>  <Mol_ID> (917)
1876

>  <Formula> (917)
C44H64O24

>  <MolWeight> (917)
976.96456

>  <Cat> (917)
S4758

>  <Name> (917)
Crocin

>  <Synonyms> (917)
Alpha-Crocin, Gardenia Yellow

>  <Target> (917)
Others

>  <Form> (917)
free base

>  <CAS> (917)
42553-65-1

>  <URL> (917)
http://www.selleckchem.com/products/crocin.html

$$$$
S3938 Bisdemethoxycurcumin.cdx
csChFnd80/03062013462D

 23 24  0  0  0  0  0  0  0  0999 V2000
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  5 10  2  0  0  0  0
  2 11  2  0  0  0  0
  8 12  1  0  0  0  0
  1  2  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 16 21  2  0  0  0  0
 13 22  2  0  0  0  0
 19 23  1  0  0  0  0
  1 13  1  0  0  0  0
M  END
>  <Mol_ID> (918)
1878

>  <Formula> (918)
C19H16O4

>  <MolWeight> (918)
308.32794

>  <Cat> (918)
S3938

>  <Name> (918)
Bisdemethoxycurcumin

>  <Synonyms> (918)
N/A

>  <Target> (918)
Others

>  <Form> (918)
free base

>  <CAS> (918)
33171-05-0

>  <URL> (918)
http://www.selleckchem.com/products/bisdemethoxycurcumin.html

$$$$
S3940 3'-Hydroxypterostilbene.cdx
csChFnd80/03062013462D

 20 21  0  0  0  0  0  0  0  0999 V2000
    9.6900    4.2134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4776    4.9134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4776    6.3134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6900    7.0134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9025    6.3134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9025    4.9134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2652    4.2134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0527    4.9134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8403    4.2134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6424    4.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4228    4.2009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4228    2.8133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6368    2.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8403    2.7964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6368    0.7043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4170    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2068    4.9030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1149    7.0134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6900    8.4134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4 20  1  0  0  0  0
  5  6  1  0  0  0  0
  5 19  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  2  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 17  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
>  <Mol_ID> (919)
1880

>  <Formula> (919)
C16H16O4

>  <MolWeight> (919)
272.29584

>  <Cat> (919)
S3940

>  <Name> (919)
3'-Hydroxypterostilbene

>  <Synonyms> (919)
3'-HPT

>  <Target> (919)
Others

>  <Form> (919)
free base

>  <CAS> (919)
475231-21-1

>  <URL> (919)
http://www.selleckchem.com/products/3-hydroxypterostilbene.html

$$$$
S3941 Pinocembrin.cdx
csChFnd80/03062013462D

 19 21  0  0  0  0  0  0  0  0999 V2000
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 11  1  0  0  0  0
  9 12  1  0  0  0  0
 11 13  1  1  0  0  0
 12 14  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Mol_ID> (920)
1881

>  <Formula> (920)
C15H12O4

>  <MolWeight> (920)
256.25338

>  <Cat> (920)
S3941

>  <Name> (920)
Pinocembrin

>  <Synonyms> (920)
Pinocembrin

>  <Target> (920)
Antifection

>  <Form> (920)
free base

>  <CAS> (920)
480-39-7

>  <URL> (920)
http://www.selleckchem.com/products/pinocembrin.html

$$$$
S3942 Cardamonin.cdx
csChFnd80/03062013462D

 20 21  0  0  0  0  0  0  0  0999 V2000
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    4.8998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 11  2  0  0  0  0
  9 13  2  0  0  0  0
 11 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 20  2  0  0  0  0
M  END
>  <Mol_ID> (921)
1882

>  <Formula> (921)
C16H14O4

>  <MolWeight> (921)
270.27996

>  <Cat> (921)
S3867

>  <Name> (921)
Cardamoni

>  <Synonyms> (921)
Alpinetin chalcone, cardamomin

>  <Target> (921)
NF-¦ÊB,Calcium Channel

>  <Form> (921)
free base

>  <CAS> (921)
 19309-14-9

$$$$
S3983 Caryophyllene oxide.cdx
csChFnd80/03062013462D

 19 21  0  0  0  0  0  0  0  0999 V2000
    5.9962    4.3655    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4693    3.0770    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4087    4.1139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8049    5.0567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6571    5.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9962    1.7281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4225    4.8353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8049    1.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5435    3.7682    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4225    1.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5435    2.3556    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1307    3.7682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7313    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1307    2.3556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1241    4.7412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3953    2.3086    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1038    5.0869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1038    1.0067    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  6  0  0  0
  2  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2 17  1  1  0  0  0
  4  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 18  1  1  0  0  0
 10 13  2  0  0  0  0
 10 11  1  0  0  0  0
 11 14  1  0  0  0  0
 11 19  1  6  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 14  1  0  0  0  0
M  END
>  <Mol_ID> (922)
1884

>  <Formula> (922)
C15H24O

>  <MolWeight> (922)
220.35046

>  <Cat> (922)
S3983

>  <Name> (922)
Caryophyllene oxide

>  <Synonyms> (922)
N/A

>  <Target> (922)
Others

>  <Form> (922)
free base

>  <CAS> (922)
1139-30-6

>  <URL> (922)
http://www.selleckchem.com/products/caryophyllene-oxide.html

$$$$
S3984 Nordihydroguaiaretic acid.cdx
csChFnd80/03062013462D

 22 23  0  0  0  0  0  0  0  0999 V2000
    8.5458    2.8429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3334    2.1429    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.1209    2.8429    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.9085    2.1429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1209    4.2429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3334    0.7429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6961    2.8429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3627    2.0803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.7935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2298    4.2027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5137    4.8860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6909    4.1191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0173    4.9027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7582    2.1429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9749    2.8453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2155    2.0977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1617    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9804    0.0488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7583    0.7460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3742    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4280    2.7977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  2  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
  7 12  2  0  0  0  0
 10 13  1  0  0  0  0
  9 14  1  0  0  0  0
  4  7  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 15 20  2  0  0  0  0
 18 21  1  0  0  0  0
 17 22  1  0  0  0  0
  1 15  1  0  0  0  0
M  END
>  <Mol_ID> (923)
1885

>  <Formula> (923)
C18H22O4

>  <MolWeight> (923)
302.36488

>  <Cat> (923)
S3984

>  <Name> (923)
Nordihydroguaiaretic acid

>  <Synonyms> (923)
N/A

>  <Target> (923)
lipoxygenase

>  <Form> (923)
free base

>  <CAS> (923)
500-38-9

>  <URL> (923)
http://www.selleckchem.com/products/nordihydroguaiaretic-acid.html

$$$$
Solanesol.cdx
csChFnd80/03062013462D

 46 45  0  0  0  0  0  0  0  0999 V2000
    0.0000   10.5171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    9.8146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    8.4098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    7.7098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    6.3098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    8.4098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    5.6098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    4.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    3.5024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    4.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6500    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8624    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0748    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2915    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5039    1.4024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7164    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9288    1.4024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1412    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3537    1.4024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5661    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7786    1.4024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9910    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2034    1.4024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4159    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6283    1.4024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8407    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0532    1.4024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2656    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4780    1.4024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6905    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9029    1.4024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.1153    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.3278    1.4024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.5402    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.7527    1.4024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.9651    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.1775    1.4024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.1775    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.3900    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.3278    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4780    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6283    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7786    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9288    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0748    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 34 41  1  0  0  0  0
 30 42  1  0  0  0  0
 26 43  1  0  0  0  0
 22 44  1  0  0  0  0
 18 45  1  0  0  0  0
 14 46  1  0  0  0  0
M  END
>  <Mol_ID> (924)
1887

>  <Formula> (924)
C45H74O

>  <MolWeight> (924)
631.06846

>  <Cat> (924)
S2360

>  <Name> (924)
Solanesol (Nonaisoprenol)

>  <Synonyms> (924)
Nonaisoprenol, Betulanonaprenol

>  <Target> (924)
FAK

>  <Form> (924)
free base

>  <CAS> (924)
13190-97-1

>  <URL> (924)
http://www.selleckchem.com/products/solanesol-nonaisoprenol.html

$$$$
S3814 Tubeimoside I.cdx
csChFnd80/03062013462D

 95105  0  0  0  0  0  0  0  0999 V2000
   17.0347   11.2562    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.8343   11.9674    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.0347    9.8560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2570   10.7452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2570   11.9674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6011   11.2562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8343   13.3675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8343    9.1450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2570    9.4004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2903   11.3673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2570   13.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6011    9.8560    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3231   11.9674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0347   14.0565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4570    8.6892    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3231    9.1450    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.6011    8.4560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1566   11.2562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6570   15.3342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3790   15.3342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6570    9.4004    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.4792    7.2893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1566    9.8560    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3231    7.7226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3231   10.3785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6570   10.7452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8239    8.6116    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.5349    6.5783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8676    9.1450    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1566    6.9559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8239   11.4895    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.8239    7.2449    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   23.1015    9.3114    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8676    7.7226    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6451    9.8560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8676   10.5782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8239   12.8230    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.9904   10.7452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.9904    6.5225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6451    6.9559    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4227    9.1450    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.9904   13.5120    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.5904   13.5120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.1572   11.4895    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4227    7.7226    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.9564    5.7227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4119    5.5448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1896    9.8229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.9682   14.8785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.1572   12.8562    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   25.3795   10.7452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1896    7.0336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6451    4.5223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.1350   15.5897    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   25.3795   13.5120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9672    7.6671    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6451    1.4224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1350   16.9566    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   25.3351   14.9121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7671    7.0336    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9672    9.0559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4227    0.6223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0120    0.5110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.3018   17.6456    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   22.9349   17.6789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.4906   15.5897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8004    5.6115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5114    7.5782    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7449    9.7226    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1006    1.3333    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   26.4906   16.9566    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   25.2684   19.0454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6336    4.8667    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5114    8.9670    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3114    6.9559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7115   11.1450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1006    2.7890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5673    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7672    0.8224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.7241   17.6789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6336    3.5002    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4004    5.5335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2556    9.6559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4002   11.8785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0784    3.4447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4004    2.7557    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8781    2.7890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2003    4.8114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0784    4.7778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2003    3.4447    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4671    1.3666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8343   10.6785    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1230    8.4005    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9008    6.3558    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 93  1  1  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  2  0  0  0  0
  7 14  1  0  0  0  0
  8 12  1  0  0  0  0
 15  9  1  1  0  0  0
 11 14  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  6  0  0  0
 13 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 15 22  1  0  0  0  0
 16 23  1  0  0  0  0
 16 24  1  0  0  0  0
 16 25  1  1  0  0  0
 18 23  1  0  0  0  0
 21 26  1  6  0  0  0
 21 27  1  0  0  0  0
 22 28  1  0  0  0  0
 23 29  1  0  0  0  0
 23 94  1  6  0  0  0
 24 30  1  0  0  0  0
 31 26  1  1  0  0  0
 27 32  1  0  0  0  0
 27 33  1  1  0  0  0
 28 32  1  0  0  0  0
 29 34  1  0  0  0  0
 29 35  1  0  0  0  0
 29 36  1  1  0  0  0
 30 34  1  0  0  0  0
 31 37  1  0  0  0  0
 31 38  1  0  0  0  0
 32 39  1  1  0  0  0
 34 40  1  0  0  0  0
 34 95  1  6  0  0  0
 35 41  1  0  0  0  0
 37 42  1  0  0  0  0
 37 43  1  6  0  0  0
 38 44  1  0  0  0  0
 40 45  1  0  0  0  0
 40 46  1  6  0  0  0
 40 47  1  0  0  0  0
 41 48  1  1  0  0  0
 41 45  1  0  0  0  0
 42 49  1  6  0  0  0
 42 50  1  0  0  0  0
 44 51  1  6  0  0  0
 44 50  1  0  0  0  0
 45 52  1  1  0  0  0
 46 53  1  0  0  0  0
 54 49  1  1  0  0  0
 50 55  1  1  0  0  0
 56 52  1  1  0  0  0
 53 57  1  0  0  0  0
 54 58  1  0  0  0  0
 54 59  1  0  0  0  0
 56 60  1  0  0  0  0
 56 61  1  0  0  0  0
 57 62  1  0  0  0  0
 57 63  2  0  0  0  0
 58 64  1  0  0  0  0
 58 65  1  6  0  0  0
 59 66  1  0  0  0  0
 60 67  1  6  0  0  0
 60 68  1  0  0  0  0
 61 69  1  0  0  0  0
 62 70  1  0  0  0  0
 64 71  1  0  0  0  0
 64 72  1  1  0  0  0
 66 71  1  0  0  0  0
 73 67  1  1  0  0  0
 68 74  1  0  0  0  0
 68 75  1  1  0  0  0
 69 76  1  1  0  0  0
 69 74  1  0  0  0  0
 70 77  1  0  0  0  0
 70 78  1  0  0  0  0
 70 79  1  0  0  0  0
 71 80  1  6  0  0  0
 73 81  1  0  0  0  0
 73 82  1  0  0  0  0
 74 83  1  6  0  0  0
 76 84  1  0  0  0  0
 77 85  1  0  0  0  0
 81 86  1  0  0  0  0
 81 87  1  6  0  0  0
 82 88  1  0  0  0  0
 85 89  2  0  0  0  0
 85 87  1  0  0  0  0
 86 90  1  0  0  0  0
 86 91  1  1  0  0  0
 88 90  1  0  0  0  0
 90 92  1  1  0  0  0
M  END
>  <Mol_ID> (925)
1892

>  <Formula> (925)
C63H98O29

>  <MolWeight> (925)
1319.43482

>  <Cat> (925)
S3814

>  <Name> (925)
Tubeimoside I

>  <Synonyms> (925)
Lobatoside H

>  <Target> (925)
Others

>  <Form> (925)
free base

>  <CAS> (925)
102040-03-9

>  <URL> (925)
http://www.selleckchem.com/products/tubeimoside-i.html

$$$$
S3815 Mogroside V.cdx
csChFnd80/03062013462D

 91 99  0  0  0  0  0  0  0  0999 V2000
   14.3261    3.5449    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.1333    4.2652    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.5640    4.1641    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.2701    2.1048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8955    3.6125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.1557    5.6495    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.0882    3.0723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6091    5.5706    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.8470    3.7702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5190    2.8697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0318    1.4631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8503    2.1833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6576    4.3327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4272    6.3135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9966    6.3474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9259    6.0210    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.6651    7.0111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7473    4.8278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5785    1.5306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3971    3.7140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3420    7.2589    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3632    2.2509    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.1077    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0385    0.0226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7150    7.5513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4079    8.2490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1589    1.6318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5814    6.4710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0111    2.3071    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.8868    6.7859    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0677    3.7366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7733    1.6883    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.2132    8.0803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8323    5.8520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8744    4.3553    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6141    2.4311    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7509    0.4165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2231    9.0704    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.9334    4.1079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1939    6.1897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9207    4.6029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9196    5.7507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6365    3.7366    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4212    1.7333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5494   10.4098    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.8615    8.6994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8393    6.4710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5001    4.5128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.7214   11.0961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.6040   11.3439    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.9160    9.6110    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7926    7.3825    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   24.2069    9.6895    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.2423   10.9724    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.9979   12.6829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6331    9.2171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0629    8.7666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4535    6.9886    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   24.0156    8.3279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.5799   10.1846    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.2522   11.9179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8211   10.7248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0273    9.7345    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3394    7.9001    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2285    5.5706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.1520    7.4050    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   26.7166    9.2956    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   25.7937   11.4676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5272   10.4098    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5871    9.3182    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3763   11.1526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.4276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.5363    7.9001    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   25.0059    6.0434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0782    9.8133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3905   11.3775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1333    8.9693    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4954   10.2072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3520   12.1203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.6281    6.9662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.9512    5.1095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0515   10.8488    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.7940    8.5528    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.1234    8.1253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7362    9.4643    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.9597   11.7940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5240    7.1574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3632    9.0143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6769   11.4225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3486    4.7041    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9179    4.9744    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 90  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  1  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  6  0  0  0
  4 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 91  1  6  0  0  0
  6 14  1  0  0  0  0
  6 15  1  6  0  0  0
  8 16  1  0  0  0  0
  8 17  1  1  0  0  0
  8 14  1  0  0  0  0
  9 18  1  0  0  0  0
 11 12  2  0  0  0  0
 12 19  1  0  0  0  0
 13 20  1  0  0  0  0
 16 21  1  0  0  0  0
 16 18  1  1  0  0  0
 19 22  1  0  0  0  0
 19 23  1  0  0  0  0
 19 24  1  0  0  0  0
 20 22  1  0  0  0  0
 21 25  1  0  0  0  0
 21 26  1  6  0  0  0
 22 27  1  1  0  0  0
 25 28  1  0  0  0  0
 29 27  1  1  0  0  0
 28 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 30 33  1  1  0  0  0
 30 34  1  0  0  0  0
 31 35  1  0  0  0  0
 32 36  1  0  0  0  0
 32 37  1  6  0  0  0
 38 33  1  6  0  0  0
 34 39  1  0  0  0  0
 34 40  1  0  0  0  0
 34 41  1  0  0  0  0
 35 42  1  1  0  0  0
 35 43  1  0  0  0  0
 36 44  1  1  0  0  0
 36 43  1  0  0  0  0
 38 45  1  0  0  0  0
 38 46  1  0  0  0  0
 42 47  1  0  0  0  0
 43 48  1  6  0  0  0
 45 49  1  1  0  0  0
 45 50  1  0  0  0  0
 46 51  1  0  0  0  0
 52 47  1  1  0  0  0
 53 49  1  1  0  0  0
 50 54  1  0  0  0  0
 50 55  1  6  0  0  0
 51 56  1  6  0  0  0
 51 54  1  0  0  0  0
 52 57  1  0  0  0  0
 52 58  1  0  0  0  0
 53 59  1  0  0  0  0
 53 60  1  0  0  0  0
 54 61  1  1  0  0  0
 56 62  1  0  0  0  0
 57 63  1  0  0  0  0
 58 64  1  0  0  0  0
 58 65  1  6  0  0  0
 59 66  1  0  0  0  0
 60 67  1  0  0  0  0
 60 68  1  6  0  0  0
 69 62  1  1  0  0  0
 63 70  1  0  0  0  0
 63 71  1  1  0  0  0
 64 72  1  1  0  0  0
 64 70  1  0  0  0  0
 66 73  1  0  0  0  0
 66 74  1  1  0  0  0
 67 75  1  1  0  0  0
 67 73  1  0  0  0  0
 69 76  1  0  0  0  0
 69 77  1  0  0  0  0
 70 78  1  6  0  0  0
 71 79  1  0  0  0  0
 73 80  1  6  0  0  0
 74 81  1  0  0  0  0
 76 82  1  0  0  0  0
 77 83  1  0  0  0  0
 77 84  1  6  0  0  0
 82 85  1  0  0  0  0
 82 86  1  1  0  0  0
 83 87  1  1  0  0  0
 83 85  1  0  0  0  0
 85 88  1  6  0  0  0
 86 89  1  0  0  0  0
M  END
>  <Mol_ID> (926)
1893

>  <Formula> (926)
C60H102O29

>  <MolWeight> (926)
1287.43448

>  <Cat> (926)
S3815

>  <Name> (926)
Mogroside V

>  <Synonyms> (926)
N/A

>  <Target> (926)
Others

>  <Form> (926)
free base

>  <CAS> (926)
88901-36-4

>  <URL> (926)
http://www.selleckchem.com/products/mogroside-v.html

$$$$
S3817 Harmine hydrochloride.cdx
csChFnd80/03062013462D

 17 18  0  0  0  0  0  0  0  0999 V2000
    6.2770    2.8128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8858    3.1021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9751    4.0220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1192    1.6319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8043    4.5009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6523    2.3899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0433    5.0390    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3108    4.1722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5318    1.7680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6181    5.1857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4289    3.0963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1206    3.0422    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8917    5.4460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4241    4.4963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2070    5.1990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.5022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7130    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5  7  1  0  0  0  0
  6 11  2  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 12  2  0  0  0  0
 10 14  2  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Mol_ID> (927)
1894

>  <Formula> (927)
C13H13ClN2O

>  <MolWeight> (927)
248.70812

>  <Cat> (927)
S3817

>  <Name> (927)
Harmine hydrochloride

>  <Synonyms> (927)
telepathine hydrochloride

>  <Target> (927)
DYRK1A,MNB,DYRK1B,DYRK2

>  <Form> (927)
hydrochloride

>  <CAS> (927)
343-27-1

>  <URL> (927)
http://www.selleckchem.com/products/harmine-hydrochloride.html

$$$$
S3819 Decursinol angelate.cdx
csChFnd80/03062013462D

 24 26  0  0  0  0  0  0  0  0999 V2000
    7.2615    6.9528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0759    6.2488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7559    2.8157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6430    6.2488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5088    6.2488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4575    6.9528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0759    4.8534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5088    4.8534    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8657    6.9528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7559    4.2112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6430    4.8534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2473    6.2488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4575    4.1618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2615    4.1618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9663    2.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8657    4.1618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2473    4.8534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3728    2.1860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.9774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9663    0.6915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9660    7.1133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1018    5.8042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2136    2.8157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7559    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3 10  1  0  0  0  0
  4  9  1  0  0  0  0
  5  1  1  0  0  0  0
  6  4  1  0  0  0  0
  7  2  1  0  0  0  0
  8  5  1  0  0  0  0
  9  2  2  0  0  0  0
  8 10  1  1  0  0  0
 11  4  2  0  0  0  0
 12  6  1  0  0  0  0
 13 11  1  0  0  0  0
 14  8  1  0  0  0  0
 15  3  1  0  0  0  0
 16  7  2  0  0  0  0
 17 13  2  0  0  0  0
 18  3  2  0  0  0  0
 19 12  2  0  0  0  0
 20 15  2  0  0  0  0
 21  5  1  0  0  0  0
 22  5  1  0  0  0  0
 23 15  1  0  0  0  0
 24 20  1  0  0  0  0
  7 14  1  0  0  0  0
 16 11  1  0  0  0  0
 17 12  1  0  0  0  0
M  END
>  <Mol_ID> (928)
1895

>  <Formula> (928)
C19H20O5

>  <MolWeight> (928)
328.3591

>  <Cat> (928)
S3819

>  <Name> (928)
Decursinol angelate

>  <Synonyms> (928)
N/A

>  <Target> (928)
PKC

>  <Form> (928)
free base

>  <CAS> (928)
130848-06-5

>  <URL> (928)
http://www.selleckchem.com/products/decursinol-angelate.html

$$$$
S3822 Schisandrin A.cdx
csChFnd80/03062013462D

 30 32  0  0  0  0  0  0  0  0999 V2000
    3.9215    5.0470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9186    6.4469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5700    4.6818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9134    4.0590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5655    6.8064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9063    7.4390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2105    3.3287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5779    5.6696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5540    2.7061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3134    4.0620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2002    8.1579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2139    6.4413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5412    8.7904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3063    7.4420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2024    2.3408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8590    2.9636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2263    5.3044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3013    5.0541    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1881    9.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8473    8.5174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.1387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2984    6.4541    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8430    0.9878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4993    1.6105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8230   10.5016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4820    9.8689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8351    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8107   11.4935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5907    6.9925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5959    4.5210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  2  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 15  2  0  0  0  0
 10 18  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 12 21  1  0  0  0  0
 13 19  2  0  0  0  0
 14 22  1  0  0  0  0
 15 23  1  0  0  0  0
 16 24  1  0  0  0  0
 18 22  1  0  0  0  0
 19 25  1  0  0  0  0
 20 26  1  0  0  0  0
 23 27  1  0  0  0  0
 25 28  1  0  0  0  0
 22 29  1  6  0  0  0
 18 30  1  6  0  0  0
M  END
>  <Mol_ID> (929)
1897

>  <Formula> (929)
C24H32O6

>  <MolWeight> (929)
416.50728

>  <Cat> (929)
S3822

>  <Name> (929)
Schisandrin A

>  <Synonyms> (929)
Deoxyschizandrin, Wuweizisu A

>  <Target> (929)
AdipoR2

>  <Form> (929)
free base

>  <CAS> (929)
61281-38-7

>  <URL> (929)
http://www.selleckchem.com/products/schisandrin-a.html

$$$$
S3825 Glycitin.cdx
csChFnd80/03062013462D

 32 35  0  0  0  0  0  0  0  0999 V2000
    8.5223    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5223    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7348    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3099    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3099    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7348    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9472    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7348    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0975    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0975    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9472    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1596    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8850    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8850    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1596    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3721    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8850    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6638    4.2155    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3721    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5845    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6459    2.8156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4603    4.9309    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5845    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    2.1311    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2391    4.2464    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4782    6.3308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7969    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2213    2.8465    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4068    0.7312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0357    4.9618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1856    0.0467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 11  2  0  0  0  0
  9 13  1  0  0  0  0
  9 10  1  0  0  0  0
 10 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  2  0  0  0  0
 13 17  1  0  0  0  0
 18 14  1  6  0  0  0
 15 19  2  0  0  0  0
 16 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 20 23  2  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 22 26  1  1  0  0  0
 23 27  1  0  0  0  0
 24 28  1  0  0  0  0
 24 29  1  6  0  0  0
 25 30  1  6  0  0  0
 25 28  1  0  0  0  0
 28 31  1  1  0  0  0
 29 32  1  0  0  0  0
M  END
>  <Mol_ID> (930)
1900

>  <Formula> (930)
C22H22O10

>  <MolWeight> (930)
446.40408

>  <Cat> (930)
S3825

>  <Name> (930)
Glycitin

>  <Synonyms> (930)
Glycitein-7-¦Â-O-glucoside

>  <Target> (930)
Others

>  <Form> (930)
free base

>  <CAS> (930)
40246-10-4

>  <URL> (930)
http://www.selleckchem.com/products/glycitin.html

$$$$
S3829 Isoalantolactone.cdx
csChFnd80/03062013462D

 20 22  0  0  0  0  0  0  0  0999 V2000
    7.2875    3.4456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2877    2.0866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8806    2.0866    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0693    4.1466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8759    3.4452    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4311    3.4452    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4311    2.0866    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6549    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6549    4.1466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2193    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4999    4.1456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2776    1.0966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2193    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2184    4.1466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4311    4.8452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4311    0.6866    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8759    4.8452    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2342    0.7319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  1  1  0  0  0  0
 11  1  2  0  0  0  0
  3  2  1  0  0  0  0
 12  2  2  0  0  0  0
  8  3  1  0  0  0  0
  5  3  1  0  0  0  0
  5  4  1  0  0  0  0
  9  5  1  0  0  0  0
  5 19  1  6  0  0  0
  6  9  1  0  0  0  0
 14  6  1  0  0  0  0
  6 15  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
 10  7  1  0  0  0  0
  7 18  1  6  0  0  0
 13 10  2  0  0  0  0
 16 10  1  0  0  0  0
 17 14  1  0  0  0  0
 17 16  1  0  0  0  0
  3 20  1  6  0  0  0
M  END
>  <Mol_ID> (931)
1904

>  <Formula> (931)
C15H20O2

>  <MolWeight> (931)
232.3181

>  <Cat> (931)
S3829

>  <Name> (931)
Isoalantolactone

>  <Synonyms> (931)
N/A

>  <Target> (931)
Others

>  <CAS> (931)
470-17-7

>  <URL> (931)
http://www.selleckchem.com/products/isoalantolactone.html

$$$$
S3833 Amentoflavone.cdx
csChFnd80/03062013462D

 40 45  0  0  0  0  0  0  0  0999 V2000
    6.0622    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   11.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   11.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
  5 12  2  0  0  0  0
 12 13  1  0  0  0  0
  1 13  1  0  0  0  0
  1 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 19 20  1  0  0  0  0
 14 20  2  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 31 32  1  0  0  0  0
 25 32  2  0  0  0  0
 32 33  1  0  0  0  0
 21 33  1  0  0  0  0
 21 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  2  0  0  0  0
 39 40  1  0  0  0  0
 34 40  2  0  0  0  0
 16 31  1  0  0  0  0
M  END
>  <Mol_ID> (932)
1905

>  <Formula> (932)
C30H18O10

>  <MolWeight> (932)
538.45792

>  <Cat> (932)
S3833

>  <Name> (932)
Amentoflavone

>  <Synonyms> (932)
Didemethyl Ginkgetin

>  <Target> (932)
Others

>  <Form> (932)
free base

>  <CAS> (932)
1617-53-4

>  <URL> (932)
http://www.selleckchem.com/products/amentoflavone.html

$$$$
S3835 Loganin.cdx
csChFnd80/03062013462D

 29 31  0  0  0  0  0  0  0  0999 V2000
    4.8497    7.2655    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    8.6655    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622    6.5655    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5183    6.8329    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    9.3655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5183    9.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.2655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6954    7.9655    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2746    8.6655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   10.7655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2954    7.9655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   11.4655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   11.4655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4870   10.7655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7034    5.8731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7034   10.0578    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0864    5.5036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 27  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 28  1  1  0  0  0
  3  7  1  1  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6  9  1  0  0  0  0
 12  7  1  1  0  0  0
  8 10  1  0  0  0  0
  9 13  1  1  0  0  0
 11 14  1  0  0  0  0
 11 15  2  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 14 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  6  0  0  0
 19 22  1  0  0  0  0
 19 23  1  1  0  0  0
 20 24  1  1  0  0  0
 20 22  1  0  0  0  0
 22 25  1  6  0  0  0
 23 26  1  0  0  0  0
  4 29  1  1  0  0  0
M  END
>  <Mol_ID> (933)
1907

>  <Formula> (933)
C17H26O10

>  <MolWeight> (933)
390.38234

>  <Cat> (933)
S3835

>  <Name> (933)
Loganin

>  <Synonyms> (933)
Loganoside

>  <Target> (933)
AChE,BACE1,BChE

>  <Form> (933)
free base

>  <CAS> (933)
18524-94-2

>  <URL> (933)
http://www.selleckchem.com/products/loganin.html

$$$$
S3836 6-Gingerol.cdx
csChFnd80/03062013462D

 21 21  0  0  0  0  0  0  0  0999 V2000
    4.8540    4.8939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0665    4.1939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2789    4.8939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4914    4.1939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7038    4.8939    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9162    4.1939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1287    4.8939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3411    4.1939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5535    4.8939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7660    4.1939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2789    6.2939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6416    4.1939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6416    2.7946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4256    2.0926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2132    2.7926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2132    4.1898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4256    4.8898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4256    0.6985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6355    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7038    6.2939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  3 11  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 12 17  2  0  0  0  0
 18 19  1  0  0  0  0
 14 18  1  0  0  0  0
 15 20  1  0  0  0  0
  1 12  1  0  0  0  0
  5 21  1  1  0  0  0
M  END
>  <Mol_ID> (934)
1908

>  <Formula> (934)
C17H26O4

>  <MolWeight> (934)
294.38594

>  <Cat> (934)
S3836

>  <Name> (934)
6-Gingerol

>  <Synonyms> (934)
CI-1011

>  <Target> (934)
CYP2C9,ACAT,CYP1A2,CYP2C19

>  <Form> (934)
free base

>  <CAS> (934)
23513-14-6

>  <URL> (934)
http://www.selleckchem.com/products/Avasimibe(CI-1011).html

$$$$
S3840 Baohuoside I.cdx
csChFnd80/03062013462D

 37 40  0  0  0  0  0  0  0  0999 V2000
    1.2124    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   11.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119   10.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4870    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6622    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
  1 16  1  0  0  0  0
  3 17  1  0  0  0  0
  7 18  2  0  0  0  0
  8 19  1  0  0  0  0
  9 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 20  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 19 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 28  1  0  0  0  0
 29 34  1  1  0  0  0
 32 35  1  1  0  0  0
 30 36  1  1  0  0  0
 31 37  1  6  0  0  0
M  END
>  <Mol_ID> (935)
1910

>  <Formula> (935)
C27H30O10

>  <MolWeight> (935)
514.5211

>  <Cat> (935)
S3840

>  <Name> (935)
Baohuoside I

>  <Synonyms> (935)
Icariside II

>  <Target> (935)
ROS

>  <CAS> (935)
113558-15-9

>  <URL> (935)
http://www.selleckchem.com/products/baohuoside-i.html

$$$$
S3842 Isoquercitrin.cdx
csChFnd80/03062013462D

 33 36  0  0  0  0  0  0  0  0999 V2000
    1.2124    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9119    7.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9119    8.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6995    9.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4870    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119   11.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    9.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  6 11  1  0  0  0  0
  2 12  1  0  0  0  0
 10 13  2  0  0  0  0
  9 14  1  0  0  0  0
  8 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 23 14  1  6  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 23  1  0  0  0  0
 27 29  1  6  0  0  0
 29 30  1  0  0  0  0
 26 31  1  1  0  0  0
 25 32  1  6  0  0  0
 24 33  1  1  0  0  0
M  END
>  <Mol_ID> (936)
1912

>  <Formula> (936)
C21H20O12

>  <MolWeight> (936)
464.3763

>  <Cat> (936)
S3842

>  <Name> (936)
Isoquercitrin

>  <Synonyms> (936)
Hirsutrin, 3-Glucosylquercetin, Quercetin 3-o-glucopyranoside

>  <Target> (936)
Wnt/¦Â-catenin

>  <Form> (936)
free base

>  <CAS> (936)
482-35-9

>  <URL> (936)
http://www.selleckchem.com/products/isoquercitrin.html

$$$$
S3957 Gamma-Oryzanol.cdx
csChFnd80/03062013462D

 47 52  0  0  0  0  0  0  0  0999 V2000
   14.5413    4.9362    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3308    4.2329    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.7557    4.2394    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3271    5.6328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5376    6.3361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3346    2.8328    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1165    4.9295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9662    4.9427    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.7595    2.8394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7481    7.0393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1239    2.1295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5490    2.1361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9058    4.2261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9624    6.3427    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.2988    4.5136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1163    3.5508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9096    2.8262    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.0267    1.0595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2269    1.0546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2926    6.7788    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.1050    7.7355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1187    5.6484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6970    2.1195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7217    8.1114    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4867    2.8233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0903    8.4062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7821    9.1493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2721    2.1130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4810    4.2197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5193    9.7388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0619    2.8168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8880   10.0336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8493    2.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3170   11.3662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6349    2.8067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8530    0.7099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6856   11.6610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3774   12.4041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4223    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6425    0.0067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4282    0.7033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2121    2.8036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2176    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3346    1.4328    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7519    5.6394    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.6449    7.1411    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  4  1  1  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  6  0  0  0
  9 12  1  0  0  0  0
 10 14  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
 13 17  1  0  0  0  0
 14 20  1  0  0  0  0
 14 21  1  1  0  0  0
 15 22  1  0  0  0  0
 17 23  1  1  0  0  0
 20 24  1  0  0  0  0
 20 22  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  6  0  0  0
 25 28  1  0  0  0  0
 25 29  2  0  0  0  0
 26 30  1  0  0  0  0
 28 31  2  0  0  0  0
 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
 32 34  2  0  0  0  0
 33 35  1  0  0  0  0
 33 36  2  0  0  0  0
 34 37  1  0  0  0  0
 34 38  1  0  0  0  0
 35 39  2  0  0  0  0
 36 40  1  0  0  0  0
 39 41  1  0  0  0  0
 39 42  1  0  0  0  0
 40 41  2  0  0  0  0
 41 43  1  0  0  0  0
 42 44  1  0  0  0  0
  6 45  1  6  0  0  0
  3 46  1  1  0  0  0
 20 47  1  6  0  0  0
M  END
>  <Mol_ID> (937)
1913

>  <Formula> (937)
C40H58O4

>  <MolWeight> (937)
602.88612

>  <Cat> (937)
S3957

>  <Name> (937)
Gamma-Oryzanol

>  <Synonyms> (937)
N/A

>  <Target> (937)
Others

>  <Form> (937)
free base

>  <CAS> (937)
11042-64-1

>  <URL> (937)
http://www.selleckchem.com/products/gamma-oryzanol.html

$$$$
S3968 Histamine.cdx
csChFnd80/03062013462D

  8  8  0  0  0  0  0  0  0  0999 V2000
    2.2157    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    2.2528    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    2.3834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  7  1  0  0  0  0
M  END
>  <Mol_ID> (938)
1915

>  <Formula> (938)
C5H9N3

>  <MolWeight> (938)
111.14506

>  <Cat> (938)
S3968

>  <Name> (938)
Histamine

>  <Synonyms> (938)
N/A

>  <Target> (938)
Histamine receptor

>  <Form> (938)
free base

>  <CAS> (938)
51-45-6

>  <URL> (938)
http://www.selleckchem.com/products/histamine.html

$$$$
S3766 Tanshinone IIA sulfonate (sodium).cdx
csChFnd80/03062013462D

 27 29  0  0  0  0  0  0  0  0999 V2000
    6.0606    5.2767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2155    4.5782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0617    3.8767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6155    4.5793    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.3918    5.7103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8477    5.9758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6368    3.8749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6358    5.2749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3935    3.4450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.1758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.1740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4259    1.7740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8508    1.7758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6388    1.0749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2140    1.0731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0155    4.5803    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.6145    5.9793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6166    3.1793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8467    7.3758    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4228    5.9740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8235    7.0421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2119    3.8731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0010    1.7722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3149    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1147    0.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3471    4.6019    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  5  1  1  0  0  0  0
  6  1  1  0  0  0  0
  2  5  2  0  0  0  0
  4  2  1  0  0  0  0
  2  9  1  0  0  0  0
  9  3  1  0  0  0  0
 10  3  1  0  0  0  0
 16  4  1  0  0  0  0
 17  4  2  0  0  0  0
 18  4  2  0  0  0  0
 21  5  1  0  0  0  0
  8  6  1  0  0  0  0
 19  6  2  0  0  0  0
  7  8  1  0  0  0  0
 11  7  1  0  0  0  0
  7 10  2  0  0  0  0
 20  8  2  0  0  0  0
 13 10  1  0  0  0  0
 12 11  2  0  0  0  0
 22 11  1  0  0  0  0
 15 12  1  0  0  0  0
 12 14  1  0  0  0  0
 14 13  2  0  0  0  0
 25 15  1  0  0  0  0
 26 15  1  0  0  0  0
 15 23  1  0  0  0  0
 24 22  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (939)
1916

>  <Formula> (939)
C19H17NaO6S

>  <MolWeight> (939)
396.38945

>  <Cat> (939)
S3766

>  <Name> (939)
Tanshinone IIA sulfonate (sodium)

>  <Synonyms> (939)
N/A

>  <Target> (939)
CYP3A4

>  <Form> (939)
sodium salt

>  <CAS> (939)
69659-80-9

>  <URL> (939)
http://www.selleckchem.com/products/tanshinone-iia-sulfonate-sodium.html

$$$$
S3769 Palmatine.cdx
csChFnd80/03062013462D

 26 29  0  0  0  0  0  0  0  0999 V2000
    6.0651    2.8078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8544    2.1046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2794    2.1084    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.0657    4.2076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8538    0.7048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6401    2.8040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4897    2.8114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2784    0.7084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2763    4.9107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6432    0.0017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0681    0.0054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4906    4.2113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2769    6.3105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4296    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7016    4.9155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4847    7.0087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2171    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6985    6.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9140    4.2155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0057    0.6994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9110    7.0100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1275    4.9161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1234    6.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 11  1  0  0  0  0
  9 14  1  0  0  0  0
  9 13  2  0  0  0  0
 10 15  2  0  0  0  0
 12 16  1  0  0  0  0
 12 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 19  1  0  0  0  0
 17 20  2  0  0  0  0
 17 21  1  0  0  0  0
 18 20  1  0  0  0  0
 19 22  1  0  0  0  0
 20 23  1  0  0  0  0
 21 24  1  0  0  0  0
 16 25  1  0  0  0  0
 23 26  1  0  0  0  0
M  END
>  <Mol_ID> (940)
1917

>  <Formula> (940)
C21H22NO4+

>  <MolWeight> (940)
352.40368

>  <Cat> (940)
S3769

>  <Name> (940)
Palmatine

>  <Synonyms> (940)
Berbericinine, Burasaine

>  <Target> (940)
AChE,BChE 

>  <Form> (940)
free base

>  <CAS> (940)
3486-67-7

>  <URL> (940)
http://www.selleckchem.com/products/palmatine.html

$$$$
S3774 Dehydroandrographolide Succinate Potasium Salt.cdx
csChFnd80/03062013462D

 40 41  0  0  0  0  0  0  0  0999 V2000
    8.4854    6.7480    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4834    9.5475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6922    8.8433    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6729    7.4369    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8965    6.7297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1169    7.4231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1247    8.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9124    9.5392    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9124   10.9390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1277   11.6407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1277   13.0388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2635   13.8585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8348   15.1935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4301   15.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9923   13.8629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5940   13.4235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9171    6.0585    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6922   10.2431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1853    5.5357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4936    5.7562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8696    4.4008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2209    4.0498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2723    7.4308    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2709    8.8380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0600    6.7309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    7.4296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    8.8282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6365    6.7291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    7.4287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.4285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2122    6.7286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3370    9.5245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2122    5.3286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5945    2.6968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9488    2.3428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3223    0.9898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2108    5.0396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3325    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6736    0.6388    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   13.9960    0.6495    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
  1 19  1  1  0  0  0
  1 20  1  6  0  0  0
 23  1  1  0  0  0  0
  1  4  1  0  0  0  0
 24  2  1  0  0  0  0
  3  2  1  0  0  0  0
  3 18  1  6  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  4 17  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 32  2  0  0  0  0
  8  9  1  6  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 15 11  2  0  0  0  0
 12 13  1  0  0  0  0
 12 16  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 34  1  0  0  0  0
 22 37  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  6  0  0  0
 26 25  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 29 28  1  0  0  0  0
 29 31  1  0  0  0  0
 30 31  1  0  0  0  0
 31 33  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 38  2  0  0  0  0
 36 39  1  0  0  0  0
M  END
>  <Mol_ID> (941)
1920

>  <Formula> (941)
C28H35KO10

>  <MolWeight> (941)
570.6698

>  <Cat> (941)
S3774

>  <Name> (941)
Dehydroandrographolide Succinate Potasium Sa

>  <Synonyms> (941)
N/A

>  <Target> (941)
Immunology & Inflammation

>  <Form> (941)
potassium salt

>  <CAS> (941)
76958-99-1

>  <URL> (941)
http://www.selleckchem.com/products/dehydroandrographolide-succinate-potasium-salt.html

$$$$
Lappaconitine.cdx
csChFnd80/03062013462D

 46 52  0  0  0  0  0  0  0  0999 V2000
    2.2213    8.1580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2213    6.7580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4338    6.0580    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6462    6.7580    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6462    8.1580    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4338    8.8580    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7408    5.8851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1057    6.1966    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7131    7.4580    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1057    8.7193    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7408    9.0309    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4338   10.2531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2213   10.9531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1338    4.8455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6462    9.5580    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8237    9.9212    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9026   10.9755    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6153   10.4252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7338    4.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7046    7.6038    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    7.9661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.6038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4338    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1313    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0386    3.6331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4313    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1313    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5313    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2313    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5313    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2289    3.6331    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6240    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3216    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0408   10.2433    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2026   12.1879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3216    4.8413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1057    4.7966    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2549   11.3378    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7046    8.0413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7030    6.4680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7046   10.5205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0669   11.8728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5057    8.7193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0085    5.4057    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8584   12.5957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8684   13.5856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11  5  1  0  0  0  0
  6 12  1  6  0  0  0
 12 13  1  0  0  0  0
  3 14  1  6  0  0  0
  5 15  1  6  0  0  0
 10 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 11  1  0  0  0  0
  3 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 15  1  0  0  0  0
 15  8  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 14 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 24  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 11 34  1  1  0  0  0
 17 35  1  1  0  0  0
 32 36  2  0  0  0  0
  8 37  1  1  0  0  0
 17 38  1  0  0  0  0
  9 39  1  0  0  0  0
  9 40  1  1  0  0  0
 16 41  1  6  0  0  0
 41 42  1  0  0  0  0
 38 39  1  0  0  0  0
 10 43  1  1  0  0  0
  4 44  1  1  0  0  0
 38 45  1  1  0  0  0
 45 46  1  0  0  0  0
M  END
>  <Mol_ID> (942)
1922

>  <Formula> (942)
C32H44N2O8

>  <MolWeight> (942)
584.70036

>  <Cat> (942)
S2318

>  <Name> (942)
Lappaconitine

>  <Synonyms> (942)
N/A

>  <Target> (942)
Sodium channel 

>  <Form> (942)
free base

>  <CAS> (942)
32854-75-4

>  <URL> (942)
http://www.selleckchem.com/products/lappaconitine.html

$$$$
S3759 Norcantharidin.cdx
csChFnd80/03062013462D

 12 14  0  0  0  0  0  0  0  0999 V2000
    0.2182    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2081    1.4028    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.5609    1.7635    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.5640    3.1635    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.2213    1.8125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2111    2.8028    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.0000    3.5026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8915    1.3279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7168    2.4587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9444    3.5920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4040    4.9094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3197    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  4  1  0  0  0  0
 10 11  2  0  0  0  0
  8 12  2  0  0  0  0
M  END
>  <Mol_ID> (943)
1923

>  <Formula> (943)
C8H8O4

>  <MolWeight> (943)
168.14672

>  <Cat> (943)
S3759

>  <Name> (943)
Norcantharidin

>  <Synonyms> (943)
Endothall anhydride

>  <Target> (943)
c-Met,EGFR

>  <Form> (943)
free base

>  <CAS> (943)
29745-04-8

>  <URL> (943)
http://www.selleckchem.com/products/norcantharidin.html

$$$$
S3758 Sinomenine hydrochloride.cdx
csChFnd80/03062013462D

 26 28  0  0  0  0  0  0  0  0999 V2000
    2.1000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    2.4249    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3000    3.6373    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6000    4.8497    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.2000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8000    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    4.8497    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1124    5.7373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1024    6.7273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7601    5.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0213    4.2644    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  4  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  8  1  0  0  0  0
 12 15  2  0  0  0  0
  1 16  1  0  0  0  0
  2 17  1  0  0  0  0
 13 18  1  0  0  0  0
  8 19  1  6  0  0  0
  7 20  1  6  0  0  0
 21  9  1  0  0  0  0
 21 22  1  0  0  0  0
 18 23  1  0  0  0  0
 16 24  1  0  0  0  0
 21 25  1  6  0  0  0
 25 20  1  6  0  0  0
M  CFW  27 BOND_GSTEREO 4
M  END
>  <Mol_ID> (944)
1925

>  <Formula> (944)
C19H24ClNO4

>  <MolWeight> (944)
365.85116

>  <Cat> (944)
S3758

>  <Name> (944)
Sinomenine hydrochloride

>  <Synonyms> (944)
Cucoline hydrochloride, Kukoline hydrochloride, Sabianine A hydrochloride

>  <Target> (944)
Immunology & Inflammation

>  <Form> (944)
hydrochloride

>  <CAS> (944)
6080-33-7

>  <URL> (944)
http://www.selleckchem.com/products/sinomenine-hydrochloride.html

$$$$
S3784 Obacunone.cdx
csChFnd80/03062013462D

 35 40  0  0  0  0  0  0  0  0999 V2000
    8.1413    4.1628    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9215    3.4726    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3566    3.4726    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.1413    5.5723    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.1413    2.7532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7113    4.1870    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9215    2.0824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5716    4.1870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3566    6.2674    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9215    6.2674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1413    6.9868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4960    3.4920    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7113    5.5723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7113    1.3826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1851    1.3631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5716    5.5481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8305    3.5163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3566    7.6574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4960    2.0824    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4073    4.3621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2727    8.5276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5085    8.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4073    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0415    4.0557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7733    9.8301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0953    9.7865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0415    1.5138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4145    2.8212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7113    2.7774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9344    4.8726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4960    4.8920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4960    0.6824    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7073    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1073    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  1  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  5  1  1  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  6  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 30  1  6  0  0  0
  7 14  1  0  0  0  0
  7 15  2  0  0  0  0
  8 16  1  0  0  0  0
  8 17  2  0  0  0  0
  9 18  1  6  0  0  0
  9 16  1  0  0  0  0
 10 13  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
 14 19  1  0  0  0  0
 18 21  1  0  0  0  0
 18 22  2  0  0  0  0
 19 23  1  0  0  0  0
 20 24  2  0  0  0  0
 21 25  2  0  0  0  0
 22 26  1  0  0  0  0
 23 27  1  0  0  0  0
 24 28  1  0  0  0  0
 25 26  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
  2 31  1  1  0  0  0
 12 32  1  1  0  0  0
 19 33  1  6  0  0  0
 23 34  1  0  0  0  0
 23 35  1  0  0  0  0
M  END
>  <Mol_ID> (945)
1931

>  <Formula> (945)
C26H30O7

>  <MolWeight> (945)
454.5122

>  <Cat> (945)
S3784

>  <Name> (945)
Obacunone

>  <Synonyms> (945)
N/A

>  <Target> (945)
Nrf2,Aromatase

>  <Form> (945)
free base

>  <CAS> (945)
751-03-1

>  <URL> (945)
http://www.selleckchem.com/products/obacunone.html

$$$$
S3780 Secoisolariciresinol diglucoside.cdx
csChFnd80/03062013462D

 48 51  0  0  0  0  0  0  0  0999 V2000
    7.2829    7.7171    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2829    6.3171    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0705    8.4171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4954    8.4171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4954    5.6171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0705    5.6171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0705    9.8171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4954    9.8171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4954    4.2171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0705    4.2171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8636   10.5139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2787   10.5147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7078   10.5171    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7004    3.5214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2581    3.5028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8580    3.5171    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8636   11.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2787   11.9078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9184    9.8182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7078   11.9217    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7004    2.1193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2581    2.1047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6378    4.2216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8580    2.1498    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0726   12.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6508   12.6061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1281   10.5166    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9231   12.6233    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4960   12.6213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4902    1.4206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9128    1.4193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4232    3.5204    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6163    1.4329    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0817    1.4433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0726   14.0042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6508   14.0059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1281   11.9144    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3386    9.8177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9231   14.0122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4902    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9128    0.0321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4232    2.1378    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2013    4.2259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6163    0.0196    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3401   12.6141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5526   10.5186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1970    1.4299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  1  0  0  0
  1  4  1  0  0  0  0
  2  5  1  1  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  2  0  0  0  0
  7 12  1  0  0  0  0
 13  8  1  1  0  0  0
  9 14  2  0  0  0  0
  9 15  1  0  0  0  0
 16 10  1  1  0  0  0
 11 17  1  0  0  0  0
 12 18  2  0  0  0  0
 13 19  1  0  0  0  0
 13 20  1  0  0  0  0
 14 21  1  0  0  0  0
 15 22  2  0  0  0  0
 16 23  1  0  0  0  0
 16 24  1  0  0  0  0
 17 25  2  0  0  0  0
 17 26  1  0  0  0  0
 18 25  1  0  0  0  0
 19 27  1  0  0  0  0
 20 28  1  0  0  0  0
 20 29  1  6  0  0  0
 21 30  2  0  0  0  0
 21 31  1  0  0  0  0
 22 30  1  0  0  0  0
 23 32  1  0  0  0  0
 24 33  1  0  0  0  0
 24 34  1  6  0  0  0
 25 35  1  0  0  0  0
 26 36  1  0  0  0  0
 27 37  1  0  0  0  0
 27 38  1  1  0  0  0
 28 39  1  1  0  0  0
 28 37  1  0  0  0  0
 30 40  1  0  0  0  0
 31 41  1  0  0  0  0
 32 42  1  0  0  0  0
 32 43  1  1  0  0  0
 33 44  1  1  0  0  0
 33 42  1  0  0  0  0
 37 45  1  6  0  0  0
 38 46  1  0  0  0  0
 42 47  1  6  0  0  0
 43 48  1  0  0  0  0
M  END
>  <Mol_ID> (946)
1934

>  <Formula> (946)
C32H46O16

>  <MolWeight> (946)
686.69804

>  <Cat> (946)
S3780

>  <Name> (946)
Secoisolariciresinol diglucoside

>  <Synonyms> (946)
N/A

>  <Target> (946)
Others

>  <Form> (946)
free base

>  <CAS> (946)
148244-82-0

>  <URL> (946)
http://www.selleckchem.com/products/secoisolariciresinol-diglucoside.html

$$$$
S3911 Veratramine.cdx
csChFnd80/03062013462D

 33 37  0  0  0  0  0  0  0  0999 V2000
    4.8426    2.8419    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0383    2.1630    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6410    2.1210    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1191    4.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0417    3.1243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0383    0.7210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6410    0.7210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4394    2.8419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6410    3.5628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4770    4.3621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4416    3.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8426    0.0421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4394    0.0421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2018    2.1630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2820    5.5216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2828    4.1216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2018    0.7210    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6820    5.4013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7173    6.8013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4391    6.5608    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8389    6.4828    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8020    7.8045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4396    5.2813    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.5178    7.6423    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7975    5.1610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7186    4.0435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9177    7.6004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5607    6.3207    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.9605    6.2426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8426    1.4419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0383    3.5628    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1178    7.9008    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 31  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 32  1  1  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  1  0  0  0
  4 10  1  0  0  0  0
  5 11  2  0  0  0  0
  5 10  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 12  2  0  0  0  0
  8 14  1  0  0  0  0
 10 15  2  0  0  0  0
 11 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 18  2  0  0  0  0
 17 20  1  1  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  6  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 22 33  1  1  0  0  0
 24 26  1  0  0  0  0
 24 27  1  1  0  0  0
 25 28  1  0  0  0  0
 26 29  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  1  0  0  0
M  END
>  <Mol_ID> (947)
1935

>  <Formula> (947)
C27H39NO2

>  <MolWeight> (947)
409.60406

>  <Cat> (947)
S3911

>  <Name> (947)
Veratramine

>  <Synonyms> (947)
NSC 17821, NSC 23880

>  <Target> (947)
Sodium Channel

>  <Form> (947)
free base

>  <CAS> (947)
60-70-8

>  <URL> (947)
http://www.selleckchem.com/products/veratramine.html

$$$$
S3912 Cephalotaxine.cdx
csChFnd80/03062013462D

 24 28  0  0  0  0  0  0  0  0999 V2000
    7.0305    4.0380    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6695    3.7546    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6489    5.2959    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7493    2.8439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5855    4.6053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5441    2.3468    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0518    6.5640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8237    1.7861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5975    6.0112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3725    3.9301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3327    1.6474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7047    6.8796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1266    0.4205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3919    6.7229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1613    4.6485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4606    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1616    6.0297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8235    4.2192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8379    6.4696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.3665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3850    3.2008    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2754    3.7154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0362    5.0965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2461    3.3362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  1  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  1  1  0  0  0
  6  8  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  2  0  0  0  0
  9 12  1  0  0  0  0
 10 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 17  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 20  1  0  0  0  0
  2 21  1  6  0  0  0
 22 23  1  0  0  0  0
 23  3  1  0  0  0  0
  1 24  1  0  0  0  0
 24 22  1  0  0  0  0
M  END
>  <Mol_ID> (948)
1936

>  <Formula> (948)
C18H21NO4

>  <MolWeight> (948)
315.36364

>  <Cat> (948)
S3912

>  <Name> (948)
Cephalotaxine

>  <Synonyms> (948)
N/A

>  <Target> (948)
Others

>  <Form> (948)
free base

>  <CAS> (948)
24316-19-6

>  <URL> (948)
http://www.selleckchem.com/products/cephalotaxine.html

$$$$
S3929 Liquiritigenin.cdx
csChFnd80/03062013462D

 19 21  0  0  0  0  0  0  0  0999 V2000
    6.0621    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0621    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.0998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    4.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    4.8998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    6.2998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  4 10  2  0  0  0  0
  5  7  2  0  0  0  0
  3 11  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 12 17  2  0  0  0  0
 15 18  1  0  0  0  0
  1 12  1  1  0  0  0
  8 19  1  0  0  0  0
M  END
>  <Mol_ID> (949)
1938

>  <Formula> (949)
C15H12O4

>  <MolWeight> (949)
256.25338

>  <Cat> (949)
S3929

>  <Name> (949)
Liquiritigenin

>  <Synonyms> (949)
4',7-Dihydroxyflavanone

>  <Target> (949)
ER¦Â,VEGF

>  <Form> (949)
free base

>  <CAS> (949)
578-86-9

>  <URL> (949)
http://www.selleckchem.com/products/liquiritigenin.html

$$$$
S3930 Liquiritin.cdx
csChFnd80/03062013462D

 30 33  0  0  0  0  0  0  0  0999 V2000
    3.6280    2.0988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6280    3.5179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8478    1.3945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4137    1.3977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8408    4.2181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4139    4.2189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.0956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8478    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2001    2.0983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0481    3.5211    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2071    3.5221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2559    4.2184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2559    5.6151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4666    3.5195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4632    6.3121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6780    4.2189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6792    5.6100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8892    6.3086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0948    5.6125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.0948    4.2114    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3106    6.3145    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3072    3.5114    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5271    5.6121    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3106    7.7075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5172    4.2100    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3072    2.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7314    6.3074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7307    3.5095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5118    1.4150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  6  0  0  0
 11 13  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 20 19  1  1  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  6  0  0  0
 23 26  1  0  0  0  0
 23 27  1  1  0  0  0
 24 28  1  1  0  0  0
 24 26  1  0  0  0  0
 26 29  1  6  0  0  0
 27 30  1  0  0  0  0
M  END
>  <Mol_ID> (950)
1939

>  <Formula> (950)
C21H22O9

>  <MolWeight> (950)
418.39398

>  <Cat> (950)
S3930

>  <Name> (950)
Liquiritin

>  <Synonyms> (950)
Liquiritoside, Liquiritigenin-4'-O-glucoside

>  <Target> (950)
Others

>  <Form> (950)
free base

>  <CAS> (950)
551-15-5

>  <URL> (950)
http://www.selleckchem.com/products/liquiritin.html

$$$$
S3932 Astilbin.cdx
csChFnd80/03062013462D

 32 35  0  0  0  0  0  0  0  0999 V2000
    6.0942    6.3287    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0942    4.9251    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3308    7.0331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8941    7.0331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8941    4.2155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3308    4.2155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5308    6.3287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3308    8.4366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6732    6.3287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6732    4.9251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8941    2.8381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5252    3.5087    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7623    7.0331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5308    9.1515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4419    7.0331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4419    4.2155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5113    2.1225    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7307    4.2141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7623    8.4212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2366    6.3287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2366    4.9251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4419    2.8381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7326    1.3998    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2949    1.4295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9386    3.4993    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.0145    9.0889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9411    2.0792    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7108    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1424    4.1815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1355    1.3724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5295   10.5515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  6  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
 12  6  1  6  0  0  0
  7 13  2  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 10  2  0  0  0  0
 10 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
 13 19  1  0  0  0  0
 14 19  2  0  0  0  0
 15 20  2  0  0  0  0
 16 21  2  0  0  0  0
 16 22  1  0  0  0  0
 17 23  1  0  0  0  0
 17 24  1  1  0  0  0
 18 25  1  0  0  0  0
 19 26  1  0  0  0  0
 20 27  1  0  0  0  0
 20 21  1  0  0  0  0
 23 28  1  0  0  0  0
 23 29  1  1  0  0  0
 25 30  1  1  0  0  0
 25 28  1  0  0  0  0
 28 31  1  6  0  0  0
 14 32  1  0  0  0  0
M  END
>  <Mol_ID> (951)
1940

>  <Formula> (951)
C21H22O11

>  <MolWeight> (951)
450.39278

>  <Cat> (951)
S3932

>  <Name> (951)
Astilbin

>  <Synonyms> (951)
Isoastilbin, Neoastilbin, Neoisoastilbin, Taxifolin 3-O-rhamnoside, Taxifolin 3-rhamnoside

>  <Target> (951)
Immunology & Inflammation related

>  <Form> (951)
free base

>  <CAS> (951)
29838-67-3

>  <URL> (951)
http://www.selleckchem.com/products/astilbin.html

$$$$
S3846 Eupatilin.cdx
csChFnd80/03062013462D

 25 27  0  0  0  0  0  0  0  0999 V2000
    2.4324    4.2212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4324    2.8212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6344    2.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6344    4.9283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8434    4.2212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8434    2.8212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0454    2.1283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2614    2.8212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2614    4.2212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0454    4.9283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4634    2.1141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4564    0.7141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6655    0.0141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6796    2.8141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8886    2.1071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8815    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0836    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3068    0.6929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3139    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0977    2.8141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0384    6.3283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2162    2.1212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2162    4.9212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6272    6.3283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  2  0  0  0  0
  1 23  1  0  0  0  0
  2  3  2  0  0  0  0
  2 22  1  0  0  0  0
  3  6  1  0  0  0  0
  5  4  1  0  0  0  0
  4 25  1  0  0  0  0
  5 10  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8 11  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 21  2  0  0  0  0
 11 14  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 16  2  0  0  0  0
 15 14  2  0  0  0  0
 15 16  1  0  0  0  0
 15 20  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 19 20  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (952)
1947

>  <Formula> (952)
C18H16O7

>  <MolWeight> (952)
344.31544

>  <Cat> (952)
S3846

>  <Name> (952)
Eupatilin

>  <Synonyms> (952)
NSC 122413

>  <Target> (952)
Others

>  <Form> (952)
free base

>  <CAS> (952)
22368-21-4

>  <URL> (952)
http://www.selleckchem.com/products/eupatilin.html

$$$$
S3945 L-Cycloserine.cdx
csChFnd80/03062013462D

  7  7  0  0  0  0  0  0  0  0999 V2000
    0.8345    2.1470    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2345    2.1615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4157    0.8112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.2711    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6808    0.8345    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0456    3.3025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5567    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  5  7  1  0  0  0  0
M  END
>  <Mol_ID> (953)
1953

>  <Formula> (953)
C3H6N2O2

>  <MolWeight> (953)
102.09194

>  <Cat> (953)
S3945

>  <Name> (953)
L-Cycloserine

>  <Synonyms> (953)
Levcycloserine, Levcicloserina, Levcycloserinum, (-)-Cycloserine, (S)-Cycloserine

>  <Target> (953)
3-ketodihydrosphingosine synthetase

>  <Form> (953)
free base

>  <CAS> (953)
339-72-0

>  <URL> (953)
http://www.selleckchem.com/products/l-cycloserine.html

$$$$
S3812 Monocrotaline.cdx
csChFnd80/03062013462D

 24 26  0  0  0  0  0  0  0  0999 V2000
    2.8705    1.8541    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5374    2.2873    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8705    0.4543    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2038    2.2749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7166    1.1541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0290    3.5873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5374    0.0209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2081    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0246    1.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8122    3.5330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9040    4.6790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0248    4.6873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3956    5.9788    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2831    4.4663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6413    5.9496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2707    7.0705    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    6.1913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8081    7.0747    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0330    6.0498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3623    8.4787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0998    7.8495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0372    7.8704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7830    8.5163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8789    3.2707    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 24  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5  7  1  0  0  0  0
  6 11  1  0  0  0  0
  8  9  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  6  0  0  0
 15 18  1  0  0  0  0
 15 19  2  0  0  0  0
 16 20  1  1  0  0  0
 16 21  1  6  0  0  0
 16 18  1  0  0  0  0
 18 22  1  6  0  0  0
 18 23  1  1  0  0  0
M  END
>  <Mol_ID> (954)
1956

>  <Formula> (954)
C16H23NO6

>  <MolWeight> (954)
325.35692

>  <Cat> (954)
S3812

>  <Name> (954)
Monocrotaline

>  <Synonyms> (954)
Crotaline

>  <Target> (954)
Others

>  <Form> (954)
free base

>  <CAS> (954)
315-22-0

>  <URL> (954)
http://www.selleckchem.com/products/monocrotaline.html

$$$$
S3887 L-Rhamnose monohydrate.cdx
csChFnd80/03062013462D

 12 11  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1437    3.1068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  7  1  0  0  0  0
  3  8  1  6  0  0  0
  5  9  1  0  0  0  0
  5 10  1  6  0  0  0
  7 11  1  1  0  0  0
  7  9  1  0  0  0  0
M  END
>  <Mol_ID> (955)
1959

>  <Formula> (955)
C6H14O6

>  <MolWeight> (955)
182.17176

>  <Cat> (955)
S3887

>  <Name> (955)
L-Rhamnose monohydrate

>  <Synonyms> (955)
6-deoxy-L-mannose monohydrate

>  <Target> (955)
Others

>  <Form> (955)
hydrate

>  <CAS> (955)
6155-35-7

>  <URL> (955)
http://www.selleckchem.com/products/l-rhamnose-monohydrate.html

$$$$
S3888 3,4`,5-Trimethoxy-trans-stilbene.cdx
csChFnd80/03062013462D

 20 21  0  0  0  0  0  0  0  0999 V2000
    4.8487    4.2092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6355    4.9096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8487    2.8060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0609    4.9091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4264    4.2115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6311    2.1030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2740    4.2087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4264    2.8042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2139    4.9115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6311    0.6999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4867    4.9088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4187    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4867    6.3041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6955    4.2109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7074    7.0089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9027    4.9078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9195    6.3091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1255    7.0054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3323    6.3086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6  8  2  0  0  0  0
  7 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  2  0  0  0  0
 14 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (956)
1960

>  <Formula> (956)
C17H18O3

>  <MolWeight> (956)
270.32302

>  <Cat> (956)
S3888

>  <Name> (956)
3,4',5-Trimethoxy-trans-stilbene

>  <Synonyms> (956)
MR-3

>  <Target> (956)
Others

>  <Form> (956)
free base

>  <CAS> (956)
22255-22-7

>  <URL> (956)
http://www.selleckchem.com/products/3-4-5-trimethoxy-trans-stilbene.html

$$$$
S3889 Arteether.cdx
csChFnd80/03062013462D

 25 28  0  0  0  0  0  0  0  0999 V2000
    4.1853    6.2825    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9815    5.6102    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3939    5.6102    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1853    7.7029    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5128    7.4911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9815    4.1899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6694    6.1086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3939    4.1899    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6024    6.2825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3939    8.3752    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0896    8.5539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2902    7.8110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1853    3.4751    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2415    7.4536    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6024    3.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6024    7.7029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3939    9.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7400    8.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1853    2.0972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.1683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3939    1.3825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3939    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6554    4.8624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6917    4.8296    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3499    9.0665    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  6  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 23  1  1  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 24  1  6  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 25  1  6  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  1  0  0  0
  8 13  1  0  0  0  0
  9 16  1  0  0  0  0
 10 17  1  6  0  0  0
 10 16  1  0  0  0  0
 11 18  1  0  0  0  0
 12 14  1  0  0  0  0
 13 19  1  1  0  0  0
 14 20  1  6  0  0  0
 14 18  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (957)
1961

>  <Formula> (957)
C17H28O5

>  <MolWeight> (957)
312.40122

>  <Cat> (957)
S3889

>  <Name> (957)
Arteether

>  <Synonyms> (957)
N/A

>  <Target> (957)
Others

>  <Form> (957)
free base

>  <CAS> (957)
75887-54-6

>  <URL> (957)
http://www.selleckchem.com/products/arteether.html

$$$$
S3892 Isopsoralen.cdx
csChFnd80/03062013462D

 14 16  0  0  0  0  0  0  0  0999 V2000
    3.6531    2.1838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8776    1.4929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6531    3.5727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4421    1.4929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0986    2.1838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1761    0.1242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8776    4.2671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4421    4.2671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2244    2.1838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0986    3.5727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0884    1.2613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5616    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2244    3.5727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 10  2  0  0  0  0
  8 13  2  0  0  0  0
  9 14  2  0  0  0  0
  9 13  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (958)
1963

>  <Formula> (958)
C11H6O3

>  <MolWeight> (958)
186.16354

>  <Cat> (958)
S3892

>  <Name> (958)
Isopsoralen

>  <Synonyms> (958)
angelicin

>  <Target> (958)
Immunology & Inflammation related

>  <Form> (958)
free base

>  <CAS> (958)
523-50-2

>  <URL> (958)
http://www.selleckchem.com/products/isopsoralen.html

$$$$
S3874 Curcumenol.cdx
csChFnd80/03062013462D

 18 20  0  0  0  0  0  0  0  0999 V2000
    4.7647    2.9642    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7647    4.3230    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4640    4.0012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6693    2.0708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0963    2.5261    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6968    5.2232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0722    4.7783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7183    3.6623    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3070    2.4027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9212    3.6452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5412    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3311    4.9152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0151    6.5580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3389    3.6623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4171    1.3039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9613    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7647    5.5655    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  6  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 18  1  1  0  0  0
  8  3  1  6  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  6  0  0  0
  6 12  2  0  0  0  0
  6 13  1  0  0  0  0
  7 10  1  0  0  0  0
  8 14  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  9 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
M  END
>  <Mol_ID> (959)
1965

>  <Formula> (959)
C15H22O2

>  <MolWeight> (959)
234.33398

>  <Cat> (959)
S3874

>  <Name> (959)
Curcumenol

>  <Synonyms> (959)
N/A

>  <Target> (959)
NF-¦ÊB

>  <Form> (959)
free base

>  <CAS> (959)
19431-84-6

>  <URL> (959)
http://www.selleckchem.com/products/curcumenol.html

$$$$
S3875 Alpinetin.cdx
csChFnd80/03062013462D

 20 22  0  0  0  0  0  0  0  0999 V2000
    3.6848    2.7674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6848    4.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9014    2.0745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4131    2.0745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4046    4.8658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9009    4.8816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1205    2.7652    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    2.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4046    6.2657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1218    4.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9009    6.2816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3329    2.0652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1986    6.9620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3218    0.6732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5127    2.7558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5127    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7686    2.0630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7686    0.6732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  1  0  0  0
  7 11  1  0  0  0  0
  8 14  1  0  0  0  0
  8  9  1  0  0  0  0
 10 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  2  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 20  2  0  0  0  0
M  END
>  <Mol_ID> (960)
1966

>  <Formula> (960)
C16H14O4

>  <MolWeight> (960)
270.27996

>  <Cat> (960)
S3875

>  <Name> (960)
Alpinetin

>  <Synonyms> (960)
N/A

>  <Target> (960)
Others

>  <Form> (960)
free base

>  <CAS> (960)
36052-37-6

>  <URL> (960)
http://www.selleckchem.com/products/alpinetin.html

$$$$
S3802 Trigonelline Hydrochloride.cdx
csChFnd80/03062013462D

 11 10  0  0  0  0  0  0  0  0999 V2000
    2.4322    2.1064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4242    3.5075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2087    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0074    2.0936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2272    1.4000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.6458    4.2127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    5.6125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8492    3.5180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2272    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6451    1.1689    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  2  7  1  0  0  0  0
  6 10  1  0  0  0  0
M  END
>  <Mol_ID> (961)
1973

>  <Formula> (961)
C7H8ClNO2

>  <MolWeight> (961)
173.59692

>  <Cat> (961)
S3802

>  <Name> (961)
Trigonelline Hydrochloride

>  <Synonyms> (961)
Nicotinic acid N-methylbetaine Hydrochloride, Coffearine Hydrochloride, Coffearine Hydrochloride

>  <Target> (961)
Others

>  <Form> (961)
chloride

>  <CAS> (961)
6138-41-6

>  <URL> (961)
http://www.selleckchem.com/products/trigonelline-hydrochloride.html

$$$$
S3804 Alpha-Mangostin.cdx
csChFnd80/03062013462D

 30 32  0  0  0  0  0  0  0  0999 V2000
    4.8632    2.1241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8632    0.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6502    2.8231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0815    2.8231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0815    0.0265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6502    0.0265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4319    2.1241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6502    4.2216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2945    2.1241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0815    4.2216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2945    0.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4319    0.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2189    2.8498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4372    4.9155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4863    2.8231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4863    0.0265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2189    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4372    6.3139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6993    2.1241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4863    4.2216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6993    0.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2454    7.0130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6502    7.0130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9441    2.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9441    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1563    2.1634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3493    2.8514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5662    2.1624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3412    4.2560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 12  2  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 11  2  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 19  2  0  0  0  0
 15 20  1  0  0  0  0
 16 21  2  0  0  0  0
 18 22  1  0  0  0  0
 18 23  1  0  0  0  0
 19 24  1  0  0  0  0
 19 21  1  0  0  0  0
 21 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 13 30  1  0  0  0  0
M  END
>  <Mol_ID> (962)
1975

>  <Formula> (962)
C24H26O6

>  <MolWeight> (962)
410.45964

>  <Cat> (962)
S3804

>  <Name> (962)
Alpha-Mangostin

>  <Synonyms> (962)
N/A

>  <Target> (962)
Others

>  <Form> (962)
free base

>  <CAS> (962)
1551491

>  <URL> (962)
http://www.selleckchem.com/products/alpha-mangostin.html

$$$$
S3807 Dehydroandrographolide.cdx
csChFnd80/03062013462D

 25 27  0  0  0  0  0  0  0  0999 V2000
    3.6568    3.0971    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6568    4.4971    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8805    2.3971    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4329    2.3971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4329    5.1874    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8805    5.1874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6568    5.8236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1042    3.0971    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3568    1.1145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3455    1.1145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1994    3.0971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4329    6.5874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1994    4.4971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1042    4.4971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3133    2.4215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8141    7.9289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.1874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1488    8.2623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2373    7.3989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5964    9.4994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3962    8.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0034    9.4624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7810   10.6024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6568    1.6872    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2041    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 24  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  1  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  6  0  0  0
  4 11  1  0  0  0  0
  5 12  1  6  0  0  0
  5 13  1  0  0  0  0
  6 14  1  0  0  0  0
  8 15  1  1  0  0  0
  8 14  1  0  0  0  0
 11 13  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  2  0  0  0  0
 16 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
 20 23  2  0  0  0  0
 21 22  1  0  0  0  0
  9 25  1  0  0  0  0
M  END
>  <Mol_ID> (963)
1976

>  <Formula> (963)
C20H28O4

>  <MolWeight> (963)
332.43392

>  <Cat> (963)
S3807

>  <Name> (963)
Dehydroandrographolide

>  <Synonyms> (963)
N/A

>  <Target> (963)
Others

>  <Form> (963)
free base

>  <CAS> (963)
134418-28-3

>  <URL> (963)
http://www.selleckchem.com/products/dehydroandrographolide.html

$$$$
S3808 Mangiferin.cdx
csChFnd80/03062013462D

 30 33  0  0  0  0  0  0  0  0999 V2000
    8.4961    4.2227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4961    5.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3092    3.5374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6872    3.5351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7132    6.3151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3011    6.3024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1098    4.2299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3092    2.1213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9238    4.2490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6872    2.1356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9207    5.6179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1031    5.6108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8831    3.5216    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1392    3.5473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1377    6.3206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8920    6.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6572    4.2294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8831    2.1158    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3637    4.2543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3281    5.6333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4276    3.5195    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6432    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0895    1.4193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5691    3.5584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5682    6.3493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4276    2.1114    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2015    4.2274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6432    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2113    1.4091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
 13  7  1  1  0  0  0
  7 12  2  0  0  0  0
  9 14  1  0  0  0  0
  9 11  2  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
 14 19  2  0  0  0  0
 15 20  2  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 23  1  6  0  0  0
 19 24  1  0  0  0  0
 19 20  1  0  0  0  0
 20 25  1  0  0  0  0
 21 26  1  0  0  0  0
 21 27  1  1  0  0  0
 22 28  1  1  0  0  0
 22 26  1  0  0  0  0
 26 29  1  6  0  0  0
 27 30  1  0  0  0  0
M  END
>  <Mol_ID> (964)
1977

>  <Formula> (964)
C19H18O11

>  <MolWeight> (964)
422.33962

>  <Cat> (964)
S3808

>  <Name> (964)
Mangiferin

>  <Synonyms> (964)
Alpizarin, Chinomin, Hedysarid

>  <Target> (964)
Others

>  <Form> (964)
free base

>  <CAS> (964)
4773-96-0

>  <URL> (964)
http://www.selleckchem.com/products/mangiferin.html

$$$$
S3915 Gracillin.cdx
csChFnd80/03062013462D

 70 78  0  0  0  0  0  0  0  0999 V2000
    1.2124    8.6800    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    7.2800    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    6.5800    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    7.2800    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    8.6800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.3800    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249   10.7800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   11.4800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.3800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.5800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.1800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.5800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.2800    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2746    6.5800    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4870    7.2800    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4870    8.6800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    9.3800    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622    8.6800    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    9.3800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   10.7800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   11.4800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.5800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.2800    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1244    6.5800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    7.2800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    8.6800    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1244    9.3800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    8.6800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    6.5800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    7.2800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    8.6800    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.5492    9.3800    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.9741    9.3800    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.9741   10.7800    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.7617   11.4800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492   10.7800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3056    8.9474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1285   10.0800    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.3056   11.2126    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.4600   10.5126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.4600   11.9126    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.1285   12.3452    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.7389   11.3432    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.8715   12.1661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7252   13.5584    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.4462   14.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3136   13.3050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6958   13.6767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8578   14.3813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368   10.0800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741   12.1800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617   10.0800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    7.9800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.4827   12.3452    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.1204    7.9877    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.9514    8.9474    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  1  0  0  0
  7  8  1  0  0  0  0
  1  9  1  6  0  0  0
  2 10  1  1  0  0  0
  3 11  1  6  0  0  0
  4 12  1  0  0  0  0
 13 12  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 13  1  0  0  0  0
 18 19  1  6  0  0  0
 17 20  1  1  0  0  0
 20 21  1  0  0  0  0
 15 22  1  0  0  0  0
 14 23  1  6  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 24  1  0  0  0  0
 25 30  1  1  0  0  0
 26 31  1  1  0  0  0
 27 32  1  6  0  0  0
 28 33  1  1  0  0  0
 34 22  1  1  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 34  1  0  0  0  0
 36 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 37  1  0  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 43  1  0  0  0  0
 44 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 45  1  0  0  0  0
 49 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 50  1  0  0  0  0
 52 54  1  6  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 52 58  1  1  0  0  0
 53 59  1  6  0  0  0
 56 60  1  1  0  0  0
 37 61  1  1  0  0  0
 45 62  1  1  0  0  0
 42 63  1  1  0  0  0
 24 64  1  1  0  0  0
  4 65  1  6  0  0  0
 15 66  1  6  0  0  0
 43 67  1  6  0  0  0
 50 68  1  6  0  0  0
 44 69  1  6  0  0  0
 49 70  1  6  0  0  0
M  END
>  <Mol_ID> (965)
1980

>  <Formula> (965)
C45H72O17

>  <MolWeight> (965)
885.04298

>  <Cat> (965)
S3915

>  <Name> (965)
Gracillin

>  <Synonyms> (965)
N/A

>  <Target> (965)
Others

>  <Form> (965)
free base

>  <CAS> (965)
19083-00-2

>  <URL> (965)
http://www.selleckchem.com/products/gracillin.html

$$$$
S3916 Macranthoidin B.cdx
csChFnd80/03062013462D

104114  0  0  0  0  0  0  0  0999 V2000
    9.2876    5.9249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2876    4.5249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    3.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7124    4.5249    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.7124    5.9249    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.5000    6.6249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9249    3.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1373    4.5249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1373    5.9249    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.9249    6.6249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3497    6.6249    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.3497    8.0249    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.1373    8.7249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9249    8.0249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5622    5.9249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7746    6.6249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7746    8.0249    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.5622    8.7249    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.9870    8.7249    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.9870   10.1249    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.7746   10.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5622   10.1249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1995   10.8249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4119   10.1249    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.4119    8.7249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.6244    8.0249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8368    8.7249    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.8368   10.1249    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.6244   10.8249    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   25.0492   10.8249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.0492    8.0249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.6244   12.2249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.8368   12.9249    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   25.0492   12.2249    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   26.2617   12.9249    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   26.2617   14.3249    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   25.0492   15.0249    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.8368   14.3249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.0492   16.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4741   15.0249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.4741   12.2249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.6865   12.9249    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   29.8990   12.2249    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   31.1114   12.9249    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   31.1114   14.3249    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   29.8990   15.0249    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   28.6865   14.3249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.8990   10.8249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.3238   12.2249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.3238   15.0249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.8990   16.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6865   17.1249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.5363   14.3249    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   33.5363   12.9249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.7487   12.2249    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   35.9611   12.9249    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   35.9611   14.3249    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   34.7487   15.0249    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   34.7487   16.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.7487   10.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.9611   10.1249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   37.1736   15.0249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   37.1736   12.2249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.4741   13.6249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   33.5363   15.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.6244   13.6249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.4119   11.5249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1995    8.0249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1995    6.6249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9870    7.3249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7746    9.4249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.5622    7.3249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3497    9.4249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3497    5.2249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1373    7.3249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7124    7.3249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7124    3.1249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9249    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0751    6.6249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9353    5.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    2.4249    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4000    3.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    3.6373    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3000    2.4249    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0000    1.2124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4000    1.2124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    4.8497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    6.0622    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9000    7.2746    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2000    8.4870    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8000    8.4870    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1000    7.2746    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8000    6.0622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    7.2746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    9.6995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    9.6995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    7.2746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.0622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.0392   11.2349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  2  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 12  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 18  1  0  0  0  0
 20 23  1  6  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 24  1  0  0  0  0
 28 30  1  1  0  0  0
 27 31  1  1  0  0  0
 29 32  1  6  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 33  1  0  0  0  0
 37 39  1  1  0  0  0
 36 40  1  6  0  0  0
 35 41  1  1  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 42  1  0  0  0  0
 43 48  1  1  0  0  0
 44 49  1  6  0  0  0
 45 50  1  1  0  0  0
 46 51  1  6  0  0  0
 51 52  1  0  0  0  0
 50 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 53  1  0  0  0  0
 58 59  1  6  0  0  0
 55 60  1  1  0  0  0
 60 61  1  0  0  0  0
 57 62  1  1  0  0  0
 56 63  1  6  0  0  0
 42 64  1  1  0  0  0
 53 65  1  6  0  0  0
 33 66  1  1  0  0  0
 24 67  1  6  0  0  0
 19 68  1  0  0  0  0
 68 69  1  0  0  0  0
 19 70  1  6  0  0  0
 17 71  1  1  0  0  0
 18 72  1  6  0  0  0
 12 73  1  1  0  0  0
 11 74  1  6  0  0  0
  9 75  1  1  0  0  0
  5 76  1  6  0  0  0
  4 77  1  6  0  0  0
 77 78  2  0  0  0  0
 77 79  1  0  0  0  0
  1 80  1  0  0  0  0
  1 81  1  0  0  0  0
 82 79  1  1  0  0  0
 82 83  1  0  0  0  0
 83 84  1  0  0  0  0
 84 85  1  0  0  0  0
 85 86  1  0  0  0  0
 86 87  1  0  0  0  0
 87 82  1  0  0  0  0
 84 88  1  1  0  0  0
 88 89  1  0  0  0  0
 85 90  1  6  0  0  0
 86 91  1  1  0  0  0
 87 92  1  6  0  0  0
 93 89  1  6  0  0  0
 93 94  1  0  0  0  0
 94 95  1  0  0  0  0
 95 96  1  0  0  0  0
 96 97  1  0  0  0  0
 97 98  1  0  0  0  0
 98 93  1  0  0  0  0
 94 99  1  1  0  0  0
 95100  1  6  0  0  0
 96101  1  1  0  0  0
 97102  1  6  0  0  0
102103  1  0  0  0  0
 34104  1  1  0  0  0
M  END
>  <Mol_ID> (966)
1981

>  <Formula> (966)
C65H106O32

>  <MolWeight> (966)
1399.51794

>  <Cat> (966)
S3916

>  <Name> (966)
Macranthoidin B

>  <Synonyms> (966)
 Macranthoiside I

>  <Target> (966)
Others

>  <Form> (966)
free base

>  <CAS> (966)
136849-88-2

>  <URL> (966)
http://www.selleckchem.com/products/macranthoidin-b.html

$$$$
S3778 Patchouli alcohol.cdx
csChFnd80/03062013462D

 18 20  0  0  0  0  0  0  0  0999 V2000
    3.8974    2.2469    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7063    4.1351    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2171    1.6063    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2324    1.4318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2400    3.5617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7368    4.8429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7460    4.6718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8011    0.9288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1437    2.5051    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8667    0.8448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4647    1.3982    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3043    3.9272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4005    3.9944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1101    4.0982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3941    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0822    2.9926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8648    1.2439    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  1  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6 14  1  0  0  0  0
  8 11  1  0  0  0  0
  9 15  1  1  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 11 16  1  1  0  0  0
  1 17  1  6  0  0  0
  3 18  1  6  0  0  0
M  END
>  <Mol_ID> (967)
1984

>  <Formula> (967)
C15H26O

>  <MolWeight> (967)
222.36634

>  <Cat> (967)
S3778

>  <Name> (967)
Patchouli alcohol

>  <Synonyms> (967)
(-)-Patchouli Alcohol, Patchoulol, Patchouli camphor

>  <Target> (967)
Immunology & Inflammation related

>  <Form> (967)
free base

>  <CAS> (967)
5986-55-0

>  <URL> (967)
http://www.selleckchem.com/products/patchouli-alcohol.html

$$$$
S3790 Methyl gallate.cdx
csChFnd80/03062013462D

 13 13  0  0  0  0  0  0  0  0999 V2000
    5.6000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    4.8497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    3.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  2 10  2  0  0  0  0
  1 11  2  0  0  0  0
  1 12  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
>  <Mol_ID> (968)
1987

>  <Formula> (968)
C8H8O5

>  <MolWeight> (968)
184.14612

>  <Cat> (968)
S3790

>  <Name> (968)
Methyl gallate

>  <Synonyms> (968)
Methylgallate, Gallic acid methyl ester, Gallicin

>  <Target> (968)
Immunology & Inflammation related

>  <Form> (968)
free base

>  <CAS> (968)
99-24-1

>  <URL> (968)
http://www.selleckchem.com/products/methyl-gallate.html

$$$$
S3794 Palmitic acid.cdx
csChFnd80/03062013462D

 18 17  0  0  0  0  0  0  0  0999 V2000
   12.1244    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
>  <Mol_ID> (969)
1989

>  <Formula> (969)
C16H32O2

>  <MolWeight> (969)
256.42408

>  <Cat> (969)
S3794

>  <Name> (969)
Palmitic acid

>  <Synonyms> (969)
hexadecanoic acid, Cetylic acid

>  <Target> (969)
Others

>  <Form> (969)
free base

>  <CAS> (969)
21096

>  <URL> (969)
http://www.selleckchem.com/products/palmitic-acid.html

$$$$

csChFnd80/03062013462D

 25 27  0  0  0  0  0  0  0  0999 V2000
    3.5667    2.1112    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4445    2.1112    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5667    3.5112    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7333    2.7335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4445    3.5112    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2223    1.3890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7890    1.3890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000    2.1112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1889    1.6668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1778    4.7334    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1889    3.9112    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4446    5.4111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    2.8112    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0000    4.7334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7890    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8778    5.4111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0333    0.8556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1111    6.7668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0446    3.1889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9779    2.1112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1000    5.6222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6890    5.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0000    3.5112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5889    4.7111    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  7  1  1  0  0  0  0
  9  1  1  0  0  0  0
  1 17  1  6  0  0  0
  2  6  1  0  0  0  0
  2  4  1  6  0  0  0
  5  2  1  0  0  0  0
 10  3  1  0  0  0  0
 11  3  1  0  0  0  0
  3 25  1  1  0  0  0
 19  4  1  0  0  0  0
 20  4  1  0  0  0  0
  5  4  1  6  0  0  0
  5 14  1  0  0  0  0
  6  8  2  0  0  0  0
  8  7  1  0  0  0  0
 15  7  2  0  0  0  0
 23  8  1  0  0  0  0
 13  9  1  0  0  0  0
 12 10  1  0  0  0  0
 10 21  1  1  0  0  0
 11 22  1  6  0  0  0
 11 13  1  0  0  0  0
 16 12  1  0  0  0  0
 18 12  2  0  0  0  0
 13 24  1  6  0  0  0
 14 16  1  0  0  0  0
M  END
>  <Mol_ID> (970)
1995

>  <Formula> (970)
C20H30O4

>  <MolWeight> (970)
334.4498

>  <Cat> (970)
S3921

>  <Name> (970)
Lathyrol

>  <Synonyms> (970)
N/A

>  <Target> (970)
Others

>  <Form> (970)
free base

>  <CAS> (970)
34420-19-4

>  <URL> (970)
http://www.selleckchem.com/products/lathyrol.html

$$$$
S3931 Ginsenoside Rd.cdx
csChFnd80/03062013462D

 69 75  0  0  0  0  0  0  0  0999 V2000
   13.4161    8.4662    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5923    7.7521    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1667    7.7521    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.4161    9.8628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8733    8.4662    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5923    6.2925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5923    8.9703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1667    6.2925    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9275    8.4662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1667    9.1805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5923   10.6190    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.8733    9.8628    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.2069    8.0356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8733    7.1328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4161    5.5784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9275    5.5784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7093    7.7521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5923   11.9842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2069   10.3669    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.0472    9.1805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    5.6051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7093    6.2925    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.5156    4.3604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3918    4.3604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6164   11.6691    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2819    6.3058    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.6796   13.0764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9818   11.9526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3984   12.3516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0649    5.6032    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2819    7.7106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8896   13.7749    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.9793   10.9866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0649    4.2022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8490    6.3052    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0598    8.4162    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.0995   13.0764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8896   15.1720    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.2815   11.3331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8515    3.5016    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8490    7.7050    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6349    5.6042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0598    9.8112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3095   13.7749    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.0995   15.8706    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.6796   15.8706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.2792   10.3669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6395    4.2013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8515    2.1016    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6313    8.4080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8402   10.5153    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.3095   15.1720    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   22.5194   13.0764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0995   17.2677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.6758   10.6190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9010    9.0227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4271    3.5013    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6389    1.4015    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0649    1.4010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.5194   15.8706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.7294   13.7749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4271    2.1009    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2142    4.2016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6389    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2136    1.4003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4161    7.2271    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1667    4.9484    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8733   11.3015    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 67  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  1  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  1  0  0  0
  4 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  6  0  0  0
  6 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 15  1  0  0  0  0
  8 68  1  6  0  0  0
  9 17  1  0  0  0  0
 11 18  1  1  0  0  0
 11 12  1  0  0  0  0
 12 19  1  0  0  0  0
 12 69  1  1  0  0  0
 13 20  1  0  0  0  0
 16 22  1  0  0  0  0
 16 23  1  0  0  0  0
 16 24  1  0  0  0  0
 17 22  1  0  0  0  0
 19 25  1  0  0  0  0
 19 20  1  1  0  0  0
 26 21  1  1  0  0  0
 25 27  1  1  0  0  0
 25 28  1  0  0  0  0
 25 29  1  0  0  0  0
 26 30  1  0  0  0  0
 26 31  1  0  0  0  0
 32 27  1  1  0  0  0
 28 33  1  0  0  0  0
 30 34  1  6  0  0  0
 30 35  1  0  0  0  0
 31 36  1  0  0  0  0
 32 37  1  0  0  0  0
 32 38  1  0  0  0  0
 33 39  1  0  0  0  0
 40 34  1  1  0  0  0
 35 41  1  0  0  0  0
 35 42  1  1  0  0  0
 36 43  1  1  0  0  0
 36 41  1  0  0  0  0
 37 44  1  0  0  0  0
 38 45  1  0  0  0  0
 38 46  1  6  0  0  0
 39 47  2  0  0  0  0
 40 48  1  0  0  0  0
 40 49  1  0  0  0  0
 41 50  1  6  0  0  0
 43 51  1  0  0  0  0
 44 52  1  0  0  0  0
 44 53  1  1  0  0  0
 45 54  1  1  0  0  0
 45 52  1  0  0  0  0
 47 55  1  0  0  0  0
 47 56  1  0  0  0  0
 48 57  1  0  0  0  0
 49 58  1  0  0  0  0
 49 59  1  6  0  0  0
 52 60  1  6  0  0  0
 53 61  1  0  0  0  0
 57 62  1  0  0  0  0
 57 63  1  1  0  0  0
 58 64  1  1  0  0  0
 58 62  1  0  0  0  0
 62 65  1  6  0  0  0
 63 66  1  0  0  0  0
 22 21  1  1  0  0  0
M  END
>  <Mol_ID> (971)
1996

>  <Formula> (971)
C48H82O18

>  <MolWeight> (971)
947.15388

>  <Cat> (971)
S3931

>  <Name> (971)
Ginsenoside Rd

>  <Synonyms> (971)
Panaxoside Rd, Sanchinoside Rd

>  <Target> (971)
Others

>  <Form> (971)
free base

>  <CAS> (971)
52705-93-8

>  <URL> (971)
http://www.selleckchem.com/products/ginsenoside-rd.html

$$$$
S4754 Betulin.cdx
csChFnd80/03062013462D

 36 40  0  0  0  0  0  0  0  0999 V2000
    8.4282    6.1017    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2409    5.3920    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6594    5.4113    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7228    7.4919    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2602    3.9825    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0340    6.1017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6594    4.0453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6971    6.3720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8033    4.6631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0745    7.6415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8250    8.5394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0533    3.2728    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4719    3.3115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3422    2.5633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8272    5.3920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8847    5.4307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3028    9.8089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4877    8.2641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8272    3.9825    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0533    1.8584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1161    4.5810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6253    3.2728    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8513    1.1489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6446    1.8584    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4184    3.9825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5818    4.7307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4377    1.1489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1874    3.2728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2067    1.8584    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0605    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7474    0.0628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.1489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4719    4.8369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1781    6.8691    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8754    2.6694    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6879    0.3572    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 33  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 34  1  1  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  1  0  0  0
  4 10  1  0  0  0  0
  4 11  1  6  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  6  0  0  0
  6 15  1  0  0  0  0
  7 13  1  0  0  0  0
  8 10  1  0  0  0  0
  9 16  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  2  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  1  1  0  0  0
 15 19  1  0  0  0  0
 19 22  1  0  0  0  0
 19 35  1  6  0  0  0
 20 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 22 26  1  1  0  0  0
 23 24  1  0  0  0  0
 24 27  1  0  0  0  0
 24 36  1  6  0  0  0
 25 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  6  0  0  0
 27 31  1  1  0  0  0
 28 29  1  0  0  0  0
 29 32  1  1  0  0  0
M  END
>  <Mol_ID> (972)
1998

>  <Formula> (972)
C30H50O2

>  <MolWeight> (972)
442.7168

>  <Cat> (972)
S4754

>  <Name> (972)
Betulin

>  <Synonyms> (972)
betulinol, betuline, betulinic alcohol

>  <Target> (972)
Others

>  <Form> (972)
free base

>  <CAS> (972)
473-98-3

>  <URL> (972)
http://www.selleckchem.com/products/betulin.html

$$$$
S3925 (-)-Epicatechin gallate.cdx
csChFnd80/03062013462D

 32 35  0  0  0  0  0  0  0  0999 V2000
    6.0625    2.8070    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0625    4.1979    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2716    2.1089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8558    2.1103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8558    4.8945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2716    4.8960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4928    2.8140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2716    0.6996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6401    2.8121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6401    4.1926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2716    6.2957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7214    2.1047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4834    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4252    2.1107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4241    4.8946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4792    6.9929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0609    6.9947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7214    0.6953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9288    2.8018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2127    2.8108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2096    4.1934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4241    6.2831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6916    6.2929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4792    8.3938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9166    0.0053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9068    6.9945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6928    9.0945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9068    8.3950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1161    6.2963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6928   10.4896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1168    9.0936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  1  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 10  2  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  2  0  0  0  0
 12 18  1  0  0  0  0
 12 19  1  0  0  0  0
 13 18  2  0  0  0  0
 14 20  2  0  0  0  0
 15 21  2  0  0  0  0
 15 22  1  0  0  0  0
 16 23  2  0  0  0  0
 16 24  1  0  0  0  0
 18 25  1  0  0  0  0
 20 26  1  0  0  0  0
 20 21  1  0  0  0  0
 23 27  1  0  0  0  0
 24 28  2  0  0  0  0
 27 29  2  0  0  0  0
 27 30  1  0  0  0  0
 28 31  1  0  0  0  0
 28 29  1  0  0  0  0
 29 32  1  0  0  0  0
M  END
>  <Mol_ID> (973)
1999

>  <Formula> (973)
C22H18O10

>  <MolWeight> (973)
442.37232

>  <Cat> (973)
S3925

>  <Name> (973)
(-)-Epicatechin gallate

>  <Synonyms> (973)
(-)-ECG, (-)-Epicatechin 3-gallate, (-)-Epicatechin-3-O-gallate

>  <Target> (973)
Others

>  <Form> (973)
free base

>  <CAS> (973)
1257-08-5

>  <URL> (973)
http://www.selleckchem.com/products/epicatechin-gallate.html

$$$$
S3926 Forsythin.cdx
csChFnd80/03062013462D

 40 44  0  0  0  0  0  0  0  0999 V2000
    8.2797    4.3286    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3422    5.3682    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5584    4.8989    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5807    3.1156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0637    4.7978    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0413    6.5812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7713    4.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4109    6.2912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2111    3.4057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8507    5.4969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7723    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9832    4.9010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.8970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6389    4.7961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9853    2.1009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1962    4.2019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6367    7.5960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4259    5.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1971    2.8017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    6.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6357    8.9961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4101    2.1026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2118    7.5942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8475    9.6969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6220    2.8036    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    6.8933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6209    4.2036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8350    2.1046    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.8328    4.9046    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.0470    2.8055    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.8362    0.7046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0459    4.2055    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.8317    6.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2600    2.1065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2578    4.9065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0436    7.0055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2173    3.2890    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4047    6.4080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9863    0.7009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7744    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 37  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 38  1  6  0  0  0
  3  7  1  6  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  1  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  7 11  2  0  0  0  0
  7 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
 11 15  1  0  0  0  0
 12 16  2  0  0  0  0
 13 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 19  2  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 20  2  0  0  0  0
 19 22  1  0  0  0  0
 20 23  1  0  0  0  0
 21 24  1  0  0  0  0
 25 22  1  6  0  0  0
 23 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  1  0  0  0
 29 32  1  0  0  0  0
 29 33  1  6  0  0  0
 30 34  1  6  0  0  0
 30 32  1  0  0  0  0
 32 35  1  1  0  0  0
 33 36  1  0  0  0  0
 15 39  1  0  0  0  0
 39 40  1  0  0  0  0
M  END
>  <Mol_ID> (974)
2000

>  <Formula> (974)
C27H34O11

>  <MolWeight> (974)
534.55226

>  <Cat> (974)
S3926

>  <Name> (974)
Forsythin

>  <Synonyms> (974)
Phillyrin

>  <Target> (974)
Others

>  <Form> (974)
free base

>  <CAS> (974)
487-41-2

>  <URL> (974)
http://www.selleckchem.com/products/forsythin.html

$$$$
S3927 Swertiamarin.cdx
csChFnd80/03062013462D

 26 28  0  0  0  0  0  0  0  0999 V2000
    8.4764    2.0929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4764    3.4981    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6327    3.4981    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2656    4.2009    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6327    2.0929    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4219    1.3903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0546    3.4981    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4219    4.2009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2656    1.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8437    4.2009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2110    2.0929    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6873    1.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2110    3.4981    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0546    2.0929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2656    5.5912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8983    2.0929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6873    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6873    4.2009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8437    1.3903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4219    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4764    6.2937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8983    3.4981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4764    4.8981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  9  1  2  0  0  0  0
 12  1  1  0  0  0  0
  4  2  1  0  0  0  0
 18  2  1  0  0  0  0
  3 10  1  1  0  0  0
  5  3  1  0  0  0  0
  8  3  1  0  0  0  0
  4 15  1  6  0  0  0
  7  4  1  0  0  0  0
  6  5  1  0  0  0  0
  5 19  1  6  0  0  0
  6 20  1  1  0  0  0
 11  6  1  0  0  0  0
  7 14  1  0  0  0  0
  7 10  1  1  0  0  0
 13  8  1  0  0  0  0
 14  9  1  0  0  0  0
 11 13  1  0  0  0  0
 11 22  1  6  0  0  0
 16 12  1  0  0  0  0
 17 12  2  0  0  0  0
 13 24  1  1  0  0  0
 21 15  2  0  0  0  0
 23 16  1  0  0  0  0
 23 18  1  0  0  0  0
 25 24  1  0  0  0  0
  2 26  1  1  0  0  0
M  END
>  <Mol_ID> (975)
2001

>  <Formula> (975)
C16H22O10

>  <MolWeight> (975)
374.33988

>  <Cat> (975)
S3927

>  <Name> (975)
Swertiamarin

>  <Synonyms> (975)
Swertiamarin

>  <Target> (975)
Others

>  <Form> (975)
free base

>  <CAS> (975)
17388-39-5

>  <URL> (975)
http://www.selleckchem.com/products/swertiamarin.html

$$$$
S3928 Baccatin ¢ó.cdx
csChFnd80/03062013462D

 44 48  0  0  0  0  0  0  0  0999 V2000
    5.1610    6.1050    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7007    6.2255    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2418    5.2649    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1078    7.3949    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0303    7.6100    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.1437    6.4436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8608    4.9438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9731    5.1263    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8271    3.9797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8331    7.7699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2496    8.2415    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0315    9.1213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5644    7.7299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3070    8.3279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2441    4.5473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3696    3.7635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5943    5.5057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2121    3.8684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7321    7.2484    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7046    9.1441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2570    9.7767    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2603    5.4356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5809    3.1884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0280    6.1770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8094    2.5520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6015    4.9627    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7903    2.5876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0464    5.0268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8924    8.3615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8300    6.4618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.7712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9848    1.4364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2069    2.4235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4487    9.6631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2286    7.5431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5571    0.1297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7848    1.1425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8614    9.7829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6406   10.7961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9409    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8207    9.0425    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3355    3.7740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7320    2.4112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1509    7.0949    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  6  0  0  0
  3  8  1  0  0  0  0
  3  9  1  6  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  1  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  5 41  1  6  0  0  0
  6 13  1  0  0  0  0
  7 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 18  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  2  0  0  0  0
 11 21  1  1  0  0  0
 11 14  1  0  0  0  0
 15 22  1  0  0  0  0
 15 23  2  0  0  0  0
 16 24  1  0  0  0  0
 16 25  1  0  0  0  0
 17 26  1  0  0  0  0
 18 27  1  0  0  0  0
 18 28  2  0  0  0  0
 19 29  1  1  0  0  0
 19 24  1  0  0  0  0
 24 30  2  0  0  0  0
 26 31  1  6  0  0  0
 26 30  1  0  0  0  0
 27 32  2  0  0  0  0
 27 33  1  0  0  0  0
 29 34  1  0  0  0  0
 30 35  1  0  0  0  0
 32 36  1  0  0  0  0
 33 37  2  0  0  0  0
 34 38  1  0  0  0  0
 34 39  2  0  0  0  0
 36 40  2  0  0  0  0
 37 40  1  0  0  0  0
  8 42  1  1  0  0  0
 16 43  1  0  0  0  0
  1 44  1  6  0  0  0
M  END
>  <Mol_ID> (976)
2002

>  <Formula> (976)
C31H38O11

>  <MolWeight> (976)
586.62682

>  <Cat> (976)
S3928

>  <Name> (976)
Baccatin ¢ó

>  <Synonyms> (976)
N/A

>  <Target> (976)
Others

>  <Form> (976)
free base

>  <CAS> (976)
27548-93-2

>  <URL> (976)
http://www.selleckchem.com/products/Baccatin-iii.html

$$$$
LY2109761.cdx
csChFnd80/03062013462D

 33 38  0  0  0  0  0  0  0  0999 V2000
    4.1777    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1777    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3901    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6026    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6026    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3901    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9652    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7528    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7528    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9652    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8108    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0190    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2272    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4355    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6479    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8603    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8603    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6479    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4355    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9652    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0979    5.0180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6652    6.3495    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2652    6.3495    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8326    5.0180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326    7.1724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4326    5.0180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4979    5.0180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1979    3.8056    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5979    3.8056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2979    5.0180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5979    6.2305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1979    6.2305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  2  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 14  1  0  0  0  0
  7 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 20  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 24  1  0  0  0  0
 21 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 28  1  0  0  0  0
M  END
>  <Mol_ID> (977)
2005

>  <Formula> (977)
C26H27N5O2

>  <MolWeight> (977)
441.52488

>  <Cat> (977)
S2704

>  <Name> (977)
LY2109761

>  <Synonyms> (977)
N/A

>  <Target> (977)
TGF-beta/Smad

>  <Form> (977)
Free Base

>  <CAS> (977)
700874-71-1 

>  <URL> (977)
http://www.selleckchem.com/products/ly2109761.html

$$$$
INCB28060.cdx
csChFnd80/03062013462D

 31 35  0  0  0  0  0  0  0  0999 V2000
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8185    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6414    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8185    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2512    3.8641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7822    4.7401    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.6633    3.6521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1615    2.3451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7788    2.1261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8977    3.2141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5150    2.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6339    4.0831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1356    5.3901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5184    5.6091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3994    4.5211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  2  7  2  0  0  0  0
  1  8  2  0  0  0  0
  1  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 10 15  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 11 18  1  0  0  0  0
 12 16  2  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 20 29  1  0  0  0  0
 24 29  1  0  0  0  0
 19 26  1  0  0  0  0
 18 19  1  0  0  0  0
  5 15  1  0  0  0  0
  9 30  1  0  0  0  0
  3 31  1  0  0  0  0
M  END
>  <Mol_ID> (978)
2006

>  <Formula> (978)
C23H17FN6O

>  <MolWeight> (978)
412.4190832

>  <Cat> (978)
S2788

>  <Name> (978)
Capmatinib (INCB28060)

>  <Synonyms> (978)
N/A

>  <Target> (978)
c-Met 

>  <Form> (978)
Free Base

>  <CAS> (978)
1029712-80-8

>  <URL> (978)
http://www.selleckchem.com/products/incb28060.html

$$$$
Plerixafor 8HCl.cdx
csChFnd80/03062013462D

 44 38  0  0  0  0  0  0  0  0999 V2000
   10.7110    3.2835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4986    2.5835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2862    3.2835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2862    4.6835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4986    5.3835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7110    4.6835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9235    2.5835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0737    5.3835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1359    3.2835    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7232    4.6213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9319    6.0057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7206    7.1624    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.9330    7.8624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3291    7.9670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6134    7.4374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6034    6.4475    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.9972    5.0915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7885    3.7071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9999    2.5504    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.7875    1.8504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3914    1.7458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1259    2.2936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8613    4.6835    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2739    3.3457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0653    1.9614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2766    0.8046    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0642    0.1046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6681    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3838    0.5296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3938    1.5196    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2087    4.2599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9973    5.4166    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2097    6.1166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6058    6.2213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8713    5.6735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4786    2.2114    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.0786    2.2114    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.7786    0.8114    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.3786    0.8114    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   11.1786    0.8114    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.6786    2.2114    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.4986   -0.5886    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.0986   -0.5886    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  1  7  1  0  0  0  0
  4  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
  9 22  1  0  0  0  0
  7  9  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 23 36  1  0  0  0  0
  8 23  1  0  0  0  0
M  END
>  <Mol_ID> (979)
2007

>  <Formula> (979)
C28H62Cl8N8

>  <MolWeight> (979)
794.46948

>  <Cat> (979)
S3013

>  <Name> (979)
Plerixafor 8HCl (DB06809)

>  <Synonyms> (979)
AMD3100 

>  <Target> (979)
CXCR

>  <Form> (979)
Octahydrochloride 

>  <CAS> (979)
155148-31-5

>  <URL> (979)
http://www.selleckchem.com/products/plerixafor-8hcl-db06809.html

$$$$
Aloperine.cdx
csChFnd80/03062013462D

 21 24  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3373    1.5876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  6  1  0  0  0  0
  9 11  1  0  0  0  0
  7 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 12  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 11  1  0  0  0  0
 11 18  1  1  0  0  0
  9 19  1  1  0  0  0
  7 20  1  1  0  0  0
  5 21  1  6  0  0  0
M  END
>  <Mol_ID> (980)
2008

>  <Formula> (980)
C15H24N2

>  <MolWeight> (980)
232.36446

>  <Cat> (980)
S2420

>  <Name> (980)
Aloperine

>  <Synonyms> (980)
N/A 

>  <Target> (980)
Others

>  <Form> (980)
Free Base

>  <CAS> (980)
56293-29-9

>  <URL> (980)
http://www.selleckchem.com/products/aloperine.html

$$$$
LY364947.cdx
csChFnd80/03062013462D

 21 24  0  0  0  0  0  0  0  0999 V2000
    2.2347    0.6624    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6041    0.3714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5408    1.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1082    2.7432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7388    3.0343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3062    4.3658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    4.6569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4326    2.2850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8020    1.9939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9664    5.8531    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0068    4.9163    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4373    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0450    3.7836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7539    5.1531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1373    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5373    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2373    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4373    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  1 10  2  0  0  0  0
  5 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 11 15  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 16 21  2  0  0  0  0
 13 16  1  0  0  0  0
  4 14  1  0  0  0  0
M  END
>  <Mol_ID> (981)
2009

>  <Formula> (981)
C17H12N4

>  <MolWeight> (981)
272.30398

>  <Cat> (981)
S2805

>  <Name> (981)
LY364947

>  <Synonyms> (981)
N/A

>  <Target> (981)
TGF-beta/Smad

>  <Form> (981)
Free Base

>  <CAS> (981)
396129-53-6

>  <URL> (981)
http://www.selleckchem.com/products/ly364947.html

$$$$
Leucovorin Calcium.cdx
csChFnd80/03062013462D

 40 36  0  0  0  0  0  0  0  0999 V2000
    1.2124    6.1765    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.7716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    4.0691    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6457    4.7716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6457    6.1765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    6.8789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    8.2789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0716    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8624    4.0691    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0791    4.7716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0791    6.1765    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8624    6.8789    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8624    8.2789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6500    8.9789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2915    6.8765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5039    6.1765    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7164    6.8765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9330    6.1740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1497    6.8765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1497    8.2813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9330    8.9838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7164    8.2813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3621    8.9813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5746    8.2813    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7870    8.9813    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.9994    8.2813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2119    8.9813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4243    8.2813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3621   10.3813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7870   10.3813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9994   11.0813    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   19.4243    6.8813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6367    8.9813    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   14.5746   11.0813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.7416   11.7805    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
   11.0184    3.7927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6183    3.7927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3184    2.3926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9183    2.3926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7184    2.3926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  2  0  0  0  0
  2  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  5  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 25 24  1  6  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 23 29  2  0  0  0  0
 25 30  1  0  0  0  0
 30 31  1  0  0  0  0
 28 32  2  0  0  0  0
 28 33  1  0  0  0  0
 30 34  2  0  0  0  0
M  END
>  <Mol_ID> (982)
2010

>  <Formula> (982)
C20H31CaN7O12

>  <MolWeight> (982)
601.57784

>  <Cat> (982)
S1236

>  <Name> (982)
Leucovorin Calcium Pentahydrate

>  <Synonyms> (982)
Calcium, Calcium Folinatc, Citrovorum Factor 

>  <Target> (982)
Others

>  <Form> (982)
Hydrate

>  <CAS> (982)
6035-45-6

>  <URL> (982)
http://www.selleckchem.com/products/Leucovorin-Calcium.html

$$$$
Torin 1.cdx
csChFnd80/03062013462D

 45 51  0  0  0  0  0  0  0  0999 V2000
    9.6995    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    9.8000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.6746    8.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.8746    8.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   10.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  1 10  1  0  0  0  0
  5 10  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  8 14  2  0  0  0  0
  9 11  2  0  0  0  0
  2 15  2  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 16 25  1  0  0  0  0
 20 25  1  0  0  0  0
 12 18  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 26 31  2  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 28 32  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 36 41  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 42 45  2  0  0  0  0
 39 42  1  0  0  0  0
 29 36  1  0  0  0  0
  1 26  1  0  0  0  0
M  END
>  <Mol_ID> (983)
2011

>  <Formula> (983)
C35H28F3N5O2

>  <MolWeight> (983)
607.6243296

>  <Cat> (983)
S2827

>  <Name> (983)
Torin 1

>  <Synonyms> (983)
N/A 

>  <Target> (983)
mTOR

>  <Form> (983)
Free Base

>  <CAS> (983)
1222998-36-8

>  <URL> (983)
http://www.selleckchem.com/products/torin-1.html

$$$$
Ibandronate sodium.cdx
csChFnd80/03062013462D

 21 18  0  0  0  0  0  0  0  0999 V2000
    8.4870    4.6573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.9573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.6573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.9573    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.5573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.8573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.5573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.8573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.5573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.6573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7870    5.8697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0632    5.5673    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   10.9631    4.4948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2939    6.7369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1862    6.4033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3970    3.0811    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   10.7126    3.5599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9516    1.7956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1460    2.4528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1710    0.0000    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
    8.5043    0.3646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  3  4  1  0  0  0  0
  1 11  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
  1 12  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
  1 16  1  0  0  0  0
M  END
>  <Mol_ID> (984)
2012

>  <Formula> (984)
C9H25NNaO8P2

>  <MolWeight> (984)
360.233992

>  <Cat> (984)
S3148

>  <Name> (984)
Ibandronate sodium

>  <Synonyms> (984)
N/A 

>  <Target> (984)
Others

>  <Form> (984)
Sodium

>  <CAS> (984)
138926-19-9

>  <URL> (984)
http://www.selleckchem.com/products/ibandronate-sodium.html

$$$$
TG 100713.cdx
csChFnd80/03062013462D

 19 21  0  0  0  0  0  0  0  0999 V2000
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
  7 16  2  0  0  0  0
 11 16  1  0  0  0  0
 10 17  1  0  0  0  0
  8 18  1  0  0  0  0
  3 13  1  0  0  0  0
  1 19  1  0  0  0  0
M  END
>  <Mol_ID> (985)
2016

>  <Formula> (985)
C12H10N6O

>  <MolWeight> (985)
254.2474

>  <Cat> (985)
S2870

>  <Name> (985)
TG 100713

>  <Synonyms> (985)
N/A

>  <Target> (985)
PI3K

>  <Form> (985)
Free Base

>  <CAS> (985)
925705-73-3

>  <URL> (985)
http://www.selleckchem.com/products/tg-100713.html

$$$$
KY02111.cdx
csChFnd80/03062013462D

 25 27  0  0  0  0  0  0  0  0999 V2000
   11.7779    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2028    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2028    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9904    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7779    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1406    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3531    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5655    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1406    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9282    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.4152    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6277    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4152    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6277    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4368    2.2306    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.7157    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5694    4.1923    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    4.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    3.2710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    5.6958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    5.6958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    4.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.2710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.4834    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  1  9  1  0  0  0  0
 12 13  1  0  0  0  0
  4 12  1  0  0  0  0
 14 15  1  0  0  0  0
  3 14  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 16 20  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 20 24  2  0  0  0  0
 19 21  2  0  0  0  0
 23 25  1  0  0  0  0
 11 17  1  0  0  0  0
M  END
>  <Mol_ID> (986)
2019

>  <Formula> (986)
C18H17ClN2O3S

>  <MolWeight> (986)
376.85718

>  <Cat> (986)
S7096

>  <Name> (986)
KY02111

>  <Synonyms> (986)
N/A

>  <Target> (986)
Wnt/beta-catenin

>  <Form> (986)
Free Base

>  <CAS> (986)
1118807-13-8

>  <URL> (986)
https://www.selleckchem.com/products/ky02111.html

$$$$
IPA-3.cdx
csChFnd80/03062013462D

 24 27  0  0  0  0  0  0  0  0999 V2000
    6.0623    2.1001    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    2.8001    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2748    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2748    4.2003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4873    4.9001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6997    4.2003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6997    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9122    2.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9122    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6997    0.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4873    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4873    2.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    4.9003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    2.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    4.9001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
  3 12  2  0  0  0  0
  7 12  1  0  0  0  0
  4 13  1  0  0  0  0
  1  3  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 14 23  2  0  0  0  0
 18 23  1  0  0  0  0
 15 24  1  0  0  0  0
  2 14  1  0  0  0  0
M  END
>  <Mol_ID> (987)
2020

>  <Formula> (987)
C20H14O2S2

>  <MolWeight> (987)
350.45396

>  <Cat> (987)
S7093

>  <Name> (987)
IPA-3

>  <Synonyms> (987)
N/A

>  <Target> (987)
PAK

>  <Form> (987)
Free Base

>  <CAS> (987)
42521-82-4

>  <URL> (987)
https://www.selleckchem.com/products/ipa-3.html

$$$$
Scriptaid (GCK 1026).cdx
csChFnd80/03062013462D

 24 26  0  0  0  0  0  0  0  0999 V2000
    2.4165    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    9.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207   10.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082   11.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082   12.5927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   13.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  6  1  0  0  0  0
 13 14  2  0  0  0  0
 11 15  2  0  0  0  0
 12 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  1  0  0  0  0
M  END
>  <Mol_ID> (988)
2021

>  <Formula> (988)
C18H18N2O4

>  <MolWeight> (988)
326.34652

>  <Cat> (988)
S8043

>  <Name> (988)
Scriptaid 

>  <Synonyms> (988)
Scriptide, GCK 1026

>  <Target> (988)
HDAC

>  <Form> (988)
Free Base

>  <CAS> (988)
287383-59-9

>  <URL> (988)
https://www.selleckchem.com/products/scriptaid.html

$$$$
PP2.cdx
csChFnd80/03062013462D

 21 23  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.4863    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.3863    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.0863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.4863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.1863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    2.6537    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    3.7863    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    4.9190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.5815    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1875    1.3269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6186    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8606    0.8957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5143    1.7580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1875    6.2458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5569    6.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9895    7.8684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0527    8.9088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6833    8.6177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2507    7.2862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4838   10.2356    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 18 21  1  0  0  0  0
M  END
>  <Mol_ID> (989)
2022

>  <Formula> (989)
C15H16ClN5

>  <MolWeight> (989)
301.77404

>  <Cat> (989)
S7008

>  <Name> (989)
PP2

>  <Synonyms> (989)
AG 1879

>  <Target> (989)
Src

>  <Form> (989)
Free Base

>  <CAS> (989)
172889-27-9

>  <URL> (989)
https://www.selleckchem.com/products/pp2.html

$$$$
PD168393.cdx
csChFnd80/03062013462D

 23 25  0  0  0  0  0  0  0  0999 V2000
    4.8329    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8329    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    4.8927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    6.9927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    6.2878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    2.7976    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  2  0  0  0  0
  7 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
 21 23  1  0  0  0  0
M  END
>  <Mol_ID> (990)
2023

>  <Formula> (990)
C17H13BrN4O

>  <MolWeight> (990)
369.21532

>  <Cat> (990)
S7039

>  <Name> (990)
PD168393

>  <Synonyms> (990)
N/A

>  <Target> (990)
EGFR

>  <Form> (990)
Free Base

>  <CAS> (990)
194423-15-9

>  <URL> (990)
https://www.selleckchem.com/products/pd168393.html

$$$$
P505-15.cdx
csChFnd80/03062013462D

 30 32  0  0  0  0  0  0  0  0999 V2000
    4.8497    8.4471    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3471    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.0471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.4471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    9.1471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    9.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    8.4471    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828   10.5398    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    6.3495    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    5.6495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    4.2495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    3.5495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1201    4.2495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1201    5.6495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    6.3495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3471    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    2.1544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7751    1.3315    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2077    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6077    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0403    1.3315    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6471    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    6.3471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2471    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    3.5495    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0262    1.7825    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
  2 17  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 18  1  0  0  0  0
 23 17  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 23  1  0  0  0  0
 28 29  1  1  0  0  0
M  END
>  <Mol_ID> (991)
2025

>  <Formula> (991)
C19H24ClN9O

>  <MolWeight> (991)
429.90656

>  <Cat> (991)
S8032

>  <Name> (991)
PRT062607 (P505-15, PRT2607, BIIB057) HCl

>  <Synonyms> (991)
N/A

>  <Target> (991)
Syk

>  <Form> (991)
Hydrochloride

>  <CAS> (991)
1370261-97-4,1370261-96-3(free base)

>  <URL> (991)
https://www.selleckchem.com/products/prt062607-p505-15-hcl.html

$$$$
10058-F4.cdx
csChFnd80/03062013462D

 16 17  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1959    2.1004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5653    1.8093    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2653    3.0217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3285    4.0621    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.1591    1.1669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6528    3.1676    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  9  1  0  0  0  0
 10 14  2  0  0  0  0
 12 15  2  0  0  0  0
  7 16  1  0  0  0  0
M  END
>  <Mol_ID> (992)
2026

>  <Formula> (992)
C12H11NOS2

>  <MolWeight> (992)
249.35184

>  <Cat> (992)
S7153

>  <Name> (992)
10058-F4

>  <Synonyms> (992)
N/A

>  <Target> (992)
c-Myc

>  <Form> (992)
Free Base

>  <CAS> (992)
403811-55-2

>  <URL> (992)
https://www.selleckchem.com/products/10058-f4.html

$$$$
Batimastat (BB-94).cdx
csChFnd80/03062013462D

 32 33  0  0  0  0  0  0  0  0999 V2000
    0.0000    6.3668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6668    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6668    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    6.3668    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    7.7668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3668    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.6668    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4870    4.2668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.7668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5668    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.7668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7132    1.3361    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.1473    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5522    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9863    1.3361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.4668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.7668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    9.8668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9161    1.4594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    2.1619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    3.5668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9161    4.2692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    5.6668    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1233    6.3686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
  4 13  1  6  0  0  0
 13 14  1  0  0  0  0
  3 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 16  2  0  0  0  0
  6 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
  5  6  1  1  0  0  0
  7 24  2  0  0  0  0
 10 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 25  1  0  0  0  0
 11 31  1  0  0  0  0
 31 32  1  0  0  0  0
  9 10  1  6  0  0  0
M  END
>  <Mol_ID> (993)
2027

>  <Formula> (993)
C23H31N3O4S2

>  <MolWeight> (993)
477.63994

>  <Cat> (993)
S7155

>  <Name> (993)
Batimastat (BB-94)

>  <Synonyms> (993)
Batimastat

>  <Target> (993)
MMP

>  <Form> (993)
Free Base

>  <CAS> (993)
130370-60-4

>  <URL> (993)
https://www.selleckchem.com/products/bb-94.html

$$$$
GM6001 (galardin, ilomastat).cdx
csChFnd80/03062013462D

 28 29  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7694    0.2683    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5952    1.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7694    2.5414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2021    3.8729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5715    4.1640    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5082    3.1236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0756    1.7921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8777    3.4147    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0041    5.4955    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0673    6.5359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6979    6.2448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4999    7.8674    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8144    2.3743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5631    8.9078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8693    8.1584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3020    9.4899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3652   10.5303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6714    9.7810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1937    8.6167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7611    7.2852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2570    9.6571    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8876    9.3660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 11 15  1  6  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 14 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 20 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
>  <Mol_ID> (994)
2028

>  <Formula> (994)
C20H28N4O4

>  <MolWeight> (994)
388.46072

>  <Cat> (994)
S7157

>  <Name> (994)
Ilomastat (GM6001, Galardin)

>  <Synonyms> (994)
N/A

>  <Target> (994)
MMP

>  <Form> (994)
Free Base

>  <CAS> (994)
142880-36-2

>  <URL> (994)
https://www.selleckchem.com/products/gm6001.html

$$$$
EPZ004777.cdx
csChFnd80/03062013462D

 39 42  0  0  0  0  0  0  0  0999 V2000
   10.4479    5.0012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3221    4.1690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0385    4.7279    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9127    3.8957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6291    4.4546    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5032    3.6224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2196    4.1813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0938    3.3491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2516    1.9580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5352    1.3991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6610    2.2313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1258    1.1258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.2936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9580    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2936    2.2516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0705    2.5046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7315    4.4423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8573    5.2745    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.1409    4.7157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6995    6.6656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8253    7.4978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4159    7.2245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2667    5.5479    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.6017    5.1262    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.4153    6.2656    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.5831    7.3914    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.2552    6.9478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0047    8.7264    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.8152    6.2771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0453    3.7983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3326    9.1700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3211   10.5699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9861   10.9915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1725    9.8522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5507    8.4800    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.7574    9.1899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7459   10.5899    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.5277   11.2799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5162   12.6798    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  6  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
  4 16  2  0  0  0  0
  1 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 23  1  0  0  0  0
 26 28  1  1  0  0  0
 25 29  1  6  0  0  0
 24 30  1  6  0  0  0
 23 19  1  1  0  0  0
 28 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 28  1  0  0  0  0
 31 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 32  1  0  0  0  0
 38 39  1  0  0  0  0
M  END
>  <Mol_ID> (995)
2029

>  <Formula> (995)
C28H41N7O4

>  <MolWeight> (995)
539.66964

>  <Cat> (995)
S7353

>  <Name> (995)
EPZ004777

>  <Synonyms> (995)
N/A

>  <Target> (995)
Histone Methyltransferase

>  <Form> (995)
Free Base

>  <CAS> (995)
1338466-77-5

>  <URL> (995)
https://www.selleckchem.com/products/epz004777.html

$$$$
XL888.cdx
csChFnd80/03062013462D

 37 41  0  0  0  0  0  0  0  0999 V2000
    6.2589   10.5771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0560    9.8845    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8459   10.5800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8450   11.9790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0504   12.6760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2693   11.9806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6362   12.6768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6362   14.0721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4271   11.9787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7465   10.7931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   11.9818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6484    7.1187    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.3450    6.6067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9435    7.8730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2271    8.4319    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.6484    9.8837    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5131    7.8779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9567    6.6191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2675    5.5878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2675    4.1872    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4762    3.4893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4762    2.0936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6849    4.1872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8979    3.4869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1108    4.1872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1108    5.5878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8979    6.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6849    5.5878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4762    6.2856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3196    6.2856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5283    5.5878    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.3196    7.6814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3196    3.4893    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.3196    2.0936    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.5283    1.3957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1108    1.3957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5283    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11  9  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 12 16  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 12 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 19  1  0  0  0  0
  1 16  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
 28 29  1  0  0  0  0
 26 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 25 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  1  0  0  0
 35 37  1  0  0  0  0
M  END
>  <Mol_ID> (996)
2030

>  <Formula> (996)
C29H37N5O3

>  <MolWeight> (996)
503.63578

>  <Cat> (996)
S7122

>  <Name> (996)
XL888

>  <Synonyms> (996)
N/A

>  <Target> (996)
HSP (e.g. HSP90)

>  <Form> (996)
Free Base

>  <CAS> (996)
1149705-71-4

>  <URL> (996)
https://www.selleckchem.com/products/xl888.html

$$$$
p276-00.cdx
csChFnd80/03062013462D

 29 31  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0976    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.5903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4030    6.4132    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9704    7.7447    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    7.7447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1378    6.4132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7299    5.9821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7667    6.9156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7904    8.8734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0098    1.5531    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13  8  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 16 18  1  0  0  0  0
 14 19  1  0  0  0  0
 10 20  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 21  1  0  0  0  0
 22 26  1  1  0  0  0
 26 27  1  0  0  0  0
 23 28  1  0  0  0  0
 21 17  1  6  0  0  0
M  END
>  <Mol_ID> (997)
2031

>  <Formula> (997)
C21H21Cl2NO5

>  <MolWeight> (997)
438.30114

>  <Cat> (997)
S8058

>  <Name> (997)
P276-00

>  <Synonyms> (997)
N/A

>  <Target> (997)
CDK

>  <Form> (997)
HCl

>  <CAS> (997)
920113-03-7

>  <URL> (997)
https://www.selleckchem.com/products/p276-00.html

$$$$
PP1.cdx
csChFnd80/03062013462D

 21 23  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.4863    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.3863    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.0863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.4863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.1863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    2.6537    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    3.7863    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    4.9190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.5815    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1875    1.3269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6186    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8606    0.8957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5143    1.7580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1875    6.2458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5569    6.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9895    7.8684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0527    8.9088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6833    8.6177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2507    7.2862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4838   10.2356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 18 21  1  0  0  0  0
M  END
>  <Mol_ID> (998)
2032

>  <Formula> (998)
C16H19N5

>  <MolWeight> (998)
281.35556

>  <Cat> (998)
S7060

>  <Name> (998)
PP1

>  <Synonyms> (998)
N/A

>  <Target> (998)
Src

>  <Form> (998)
Free Base

>  <CAS> (998)
172889-26-8

>  <URL> (998)
http://www.selleckchem.com/products/pp1.html

$$$$
CGK 733.cdx
csChFnd80/03062013462D

 35 37  0  0  0  0  0  0  0  0999 V2000
    1.2082    6.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.8854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.9854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1879    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.7903    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0903    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.8413    6.9830    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    6.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    6.9830    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.8903    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    6.2854    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.6742    6.9830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3742    5.7706    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.9742    8.1954    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    7.6830    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    4.8903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8825    4.8903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8825    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8825    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0949    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0949    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  5 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 25  1  0  0  0  0
 24 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 24  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
M  END
>  <Mol_ID> (999)
2033

>  <Formula> (999)
C23H18Cl3FN4O3S

>  <MolWeight> (999)
555.8364232

>  <Cat> (999)
S7136

>  <Name> (999)
CGK 733

>  <Synonyms> (999)
N/A

>  <Target> (999)
ATM/ATR

>  <Form> (999)
Free Base

>  <CAS> (999)
905973-89-9

>  <URL> (999)
http://www.selleckchem.com/products/cgk-733.html

$$$$
Amprolium HCl.cdx
csChFnd80/03062013462D

 20 19  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1903    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.0903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    6.2854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8952    5.9111    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.3715    5.7653    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 14 15  1  0  0  0  0
 12 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
>  <Mol_ID> (1,000)
2034

>  <Formula> (1,000)
C14H20Cl2N4

>  <MolWeight> (1,000)
315.2414

>  <Cat> (1,000)
S4144

>  <Name> (1,000)
Amprolium HCl

>  <Synonyms> (1,000)
N/A

>  <Target> (1,000)
Vitamin

>  <Form> (1,000)
Hydrochloride

>  <CAS> (1,000)
137-88-2

>  <URL> (1,000)
http://www.selleckchem.com/products/amprolium-hcl.html

$$$$
LDK378.cdx
csChFnd80/03062013462D

 38 41  0  0  0  0  0  0  0  0999 V2000
    1.2040    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2040    4.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    3.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.4879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.2879    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    3.4879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    4.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    5.5879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.0927    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8165    2.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7788    0.7404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    3.4903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    4.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    3.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3200    4.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3200    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    7.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    2.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3158    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5282    6.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7406    5.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9531    6.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9531    7.6854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7406    8.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5282    7.6854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
  3 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 15 19  2  0  0  0  0
 15 20  2  0  0  0  0
 12 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 22  1  0  0  0  0
 26 28  1  0  0  0  0
 23 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 25 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 33  1  0  0  0  0
M  END
>  <Mol_ID> (1,001)
2036

>  <Formula> (1,001)
C28H36ClN5O3S

>  <MolWeight> (1,001)
558.13514

>  <Cat> (1,001)
S7083

>  <Name> (1,001)
Ceritinib (LDK378)

>  <Synonyms> (1,001)
N/A

>  <Target> (1,001)
ALK

>  <Form> (1,001)
Free Base

>  <CAS> (1,001)
1032900-25-6

>  <URL> (1,001)
http://www.selleckchem.com/products/ldk378.html

$$$$
LY2835219.cdx
csChFnd80/03062013462D

 42 45  0  0  0  0  0  0  0  0999 V2000
    6.0496   10.7771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    9.3771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    8.6771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    9.3771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744   10.7771    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620   11.4771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    8.6795    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    9.3771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    8.6771    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    9.3771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157   10.7771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033   11.4771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909   10.7771    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240   11.4747    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    8.6795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413   11.4747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331   10.7771    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207   11.4771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082   10.7771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    9.3771    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    8.6771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    9.3771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.6795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.2844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    7.2795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7364    6.5795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9488    7.2795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9488    8.6795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7364    9.3795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2803    6.8469    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.1032    7.9795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2803    9.1121    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7364    5.1844    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.7114   10.4390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4984    7.9795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0761   10.7291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7779   11.4758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3349    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7349    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.7349    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7349    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1349    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  8  1  0  0  0  0
 11 14  1  0  0  0  0
 10 15  1  0  0  0  0
  1 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 17  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 15 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 15  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 28  1  0  0  0  0
 26 33  1  0  0  0  0
 32 34  1  0  0  0  0
 31 35  1  0  0  0  0
 34 36  1  0  0  0  0
 34 37  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  2  0  0  0  0
 39 42  1  0  0  0  0
M  END
>  <Mol_ID> (1,002)
2037

>  <Formula> (1,002)
C28H36F2N8O3S

>  <MolWeight> (1,002)
602.6990464

>  <Cat> (1,002)
S7158

>  <Name> (1,002)
abemaciclib (LY2835219)

>  <Synonyms> (1,002)
N/A

>  <Target> (1,002)
CDK

>  <Form> (1,002)
Mesylate

>  <CAS> (1,002)
1231930-82-7

>  <URL> (1,002)
http://www.selleckchem.com/products/ly2835219.html

$$$$
NU6027.cdx
csChFnd80/03062013462D

 18 19  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 11 15  1  0  0  0  0
 14 16  1  0  0  0  0
 13 17  1  0  0  0  0
 16 18  2  0  0  0  0
M  END
>  <Mol_ID> (1,003)
2039

>  <Formula> (1,003)
C11H17N5O2

>  <MolWeight> (1,003)
251.28498

>  <Cat> (1,003)
S7114

>  <Name> (1,003)
NU6027

>  <Synonyms> (1,003)
N/A

>  <Target> (1,003)
CDK

>  <Form> (1,003)
Free Base

>  <CAS> (1,003)
220036-08-8

>  <URL> (1,003)
http://www.selleckchem.com/products/nu6027.html

$$$$
BAM 7.cdx
csChFnd80/03062013462D

 29 32  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.4234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.3234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.0234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.4234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.1234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.1210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.4234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    5.1210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.3259    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.0234    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.3259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1959    0.9335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5653    0.6425    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2653    1.8549    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3285    2.8953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1591    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6186    4.2599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6528    2.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6216    0.9901    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.8822    1.5992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6924    2.9863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3146    3.2344    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6996    3.9517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0439    3.5609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0545    4.5297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7208    5.8894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3765    6.2802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3658    5.3114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 12  1  0  0  0  0
 13 17  1  0  0  0  0
 16 18  2  0  0  0  0
 15 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 19  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 24  1  0  0  0  0
M  END
>  <Mol_ID> (1,004)
2047

>  <Formula> (1,004)
C21H19N5O2S

>  <MolWeight> (1,004)
405.47286

>  <Cat> (1,004)
S7105

>  <Name> (1,004)
BAM7

>  <Synonyms> (1,004)
BAX Activator Molecule 7

>  <Target> (1,004)
Bcl-2

>  <Form> (1,004)
Free Base

>  <CAS> (1,004)
331244-89-4

>  <URL> (1,004)
http://www.selleckchem.com/products/bam7.html

$$$$
CNX-2006.cdx
csChFnd80/03062013462D

 39 42  0  0  0  0  0  0  0  0999 V2000
    2.4249    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.0951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.2951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    6.1076    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    3.6827    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5951    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.0951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    9.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   10.4951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   11.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870   10.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   12.5951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   11.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    0.6976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    4.8903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4741    2.8404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8264    3.2028    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4640    4.5551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0346    2.5052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2428    3.2028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4510    2.5052    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  1  8  1  0  0  0  0
  4 12  1  0  0  0  0
  7 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  2  0  0  0  0
 12 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 24  1  0  0  0  0
 25 30  1  0  0  0  0
 30 31  1  0  0  0  0
 27 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 33  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
M  END
>  <Mol_ID> (1,005)
2048

>  <Formula> (1,005)
C26H27F4N7O2

>  <MolWeight> (1,005)
545.5318928

>  <Cat> (1,005)
S7206

>  <Name> (1,005)
CNX-2006

>  <Synonyms> (1,005)
N/A

>  <Target> (1,005)
EGFR

>  <Form> (1,005)
Free Base

>  <CAS> (1,005)
1375465-09-0

>  <URL> (1,005)
http://www.selleckchem.com/products/cnx-2006.html

$$$$
GZD824.cdx
csChFnd80/03062013462D

 49 51  0  0  0  0  0  0  0  0999 V2000
    4.1988    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5988    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2988    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5988    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1988    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4988    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4988    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0988    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6988    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3988    3.6373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3988    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7988    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4988    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8988    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5988    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8988    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4988    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5988    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8112    1.9124    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.2988    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.3863    0.5124    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.9988    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6988    4.8497    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.0988    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7988    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0988    7.2746    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.6988    7.2746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9988    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7988    8.4871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7988    6.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0988    7.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7975    8.4849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0988    9.6966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6988    9.6966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.4849    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6988    7.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5314   11.0281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3988   11.8510    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2661   11.0281    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4473   10.5428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8425   10.5428    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.8425   11.9380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8425    9.1477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2376   10.5428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2893   10.6328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6844   10.6328    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.6844   12.0279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6844    9.2376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0796   10.6328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  3  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 14 18  1  0  0  0  0
 15 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 23  1  0  0  0  0
 26 29  1  0  0  0  0
  7 30  3  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 31  1  0  0  0  0
 33 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 34  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  2  0  0  0  0
 41 44  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 46 48  2  0  0  0  0
 46 49  1  0  0  0  0
M  END
>  <Mol_ID> (1,006)
2049

>  <Formula> (1,006)
C31H35F3N6O7S2

>  <MolWeight> (1,006)
724.7708096

>  <Cat> (1,006)
S7194

>  <Name> (1,006)
GZD824 Dimesylate 

>  <Synonyms> (1,006)
N/A

>  <Target> (1,006)
Bcr-Abl

>  <Form> (1,006)
Mesylate

>  <CAS> (1,006)
1421783-64-3

>  <URL> (1,006)
http://www.selleckchem.com/products/gzd824.html

$$$$
LDN-57444.cdx
csChFnd80/03062013462D

 25 27  0  0  0  0  0  0  0  0999 V2000
    1.2082    6.5682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    5.1682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.4682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.1682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.5682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    7.2682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    4.7355    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    5.8682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    7.0008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.2657    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.3957    8.3276    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4589    9.3680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9016   11.6895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8915   10.6995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2609   10.9906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1826    5.8682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3957    3.4087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4622    2.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0928    2.6630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1560    1.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5886    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9580    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8948    1.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7913    1.9126    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.2594    0.7503    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  1 10  1  0  0  0  0
  9 11  2  0  0  0  0
  8 16  2  0  0  0  0
  7 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 18  1  0  0  0  0
 20 24  1  0  0  0  0
 23 25  1  0  0  0  0
 11 12  1  0  0  0  0
 12 14  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
M  END
>  <Mol_ID> (1,007)
2050

>  <Formula> (1,007)
C17H11Cl3N2O3

>  <MolWeight> (1,007)
397.63984

>  <Cat> (1,007)
S7135

>  <Name> (1,007)
LDN-57444

>  <Synonyms> (1,007)
N/A

>  <Target> (1,007)
Proteasome

>  <Form> (1,007)
Free Base

>  <CAS> (1,007)
668467-91-2

>  <URL> (1,007)
http://www.selleckchem.com/products/ldn-57444.html

$$$$
RKI-1447.cdx
csChFnd80/03062013462D

 23 25  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9163    2.2306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    3.2710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1531    4.4834    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7836    4.1923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2454    3.1246    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1684    4.1773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5415    3.9042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7183    5.5029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4645    4.9569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8377    4.6838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2878    3.3581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6609    3.0851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5839    4.1377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1338    5.4634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7607    5.7364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0568    6.5160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11  7  2  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
 21 23  1  0  0  0  0
M  END
>  <Mol_ID> (1,008)
2051

>  <Formula> (1,008)
C16H14N4O2S

>  <MolWeight> (1,008)
326.37296

>  <Cat> (1,008)
S7195

>  <Name> (1,008)
RKI-1447

>  <Synonyms> (1,008)
N/A

>  <Target> (1,008)
ROCK

>  <Form> (1,008)
Free Base

>  <CAS> (1,008)
1342278-01-6

>  <URL> (1,008)
http://www.selleckchem.com/products/rki-1447.html

$$$$
AGI5198.cdx
csChFnd80/03062013462D

 34 37  0  0  0  0  0  0  0  0999 V2000
    0.0000    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    9.1000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0583    2.8077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4277    2.5166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1277    3.7290    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1909    4.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4820    6.1388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 13 18  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 20  1  0  0  0  0
 22 26  1  0  0  0  0
 19 27  1  0  0  0  0
 19 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 29  1  0  0  0  0
 33 34  1  0  0  0  0
M  END
>  <Mol_ID> (1,009)
2052

>  <Formula> (1,009)
C27H31FN4O2

>  <MolWeight> (1,009)
462.5590432

>  <Cat> (1,009)
S7185

>  <Name> (1,009)
AGI-5198

>  <Synonyms> (1,009)
IDH-C35

>  <Target> (1,009)
Dehydrogenase

>  <Form> (1,009)
Free Base

>  <CAS> (1,009)
1355326-35-0

>  <URL> (1,009)
http://www.selleckchem.com/products/agi-5198.html

$$$$
untitled.cdx
csChFnd80/03062013462D

 32 36  0  0  0  0  0  0  0  0999 V2000
    4.4834    8.7904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1923    7.4210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2327    6.4842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5642    6.9168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8553    8.2862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8149    9.2230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2710    9.4904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2306    8.5536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    7.2746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    3.6373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    4.8497    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    2.4249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.2746    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    2.4249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6000    2.4249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  2  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
 14 16  1  0  0  0  0
 11 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 18  1  0  0  0  0
 19 24  1  0  0  0  0
 24 25  1  0  0  0  0
 21 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 26  1  0  0  0  0
 29 32  1  0  0  0  0
M  END
>  <Mol_ID> (1,010)
2053

>  <Formula> (1,010)
C24H25ClN6O

>  <MolWeight> (1,010)
448.9479

>  <Cat> (1,010)
S7106

>  <Name> (1,010)
AZD3463

>  <Synonyms> (1,010)
N/A

>  <Target> (1,010)
ALK

>  <Form> (1,010)
Free Base

>  <CAS> (1,010)
1356962-20-3

>  <URL> (1,010)
http://www.selleckchem.com/products/azd3463.html

$$$$
P005091(P5091) .cdx
csChFnd80/03062013462D

 20 21  0  0  0  0  0  0  0  0999 V2000
    2.4032    4.3331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4032    2.9331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7347    2.5005    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5576    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7347    4.7657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2745    2.1131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4204    0.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1658    6.0926    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.5352    6.3837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1759    7.0825    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.9527    3.6331    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.6503    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9503    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6503    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0503    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7503    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0503    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7479    3.6331    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.1454    1.2124    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  1  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  5  9  1  0  0  0  0
  4 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 18 19  1  0  0  0  0
 17 20  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <Mol_ID> (1,011)
2054

>  <Formula> (1,011)
C12H7Cl2NO3S2

>  <MolWeight> (1,011)
348.22488

>  <Cat> (1,011)
S7132

>  <Name> (1,011)
P5091 (P005091)

>  <Synonyms> (1,011)
N/A

>  <Target> (1,011)
DUB

>  <Form> (1,011)
Free Base

>  <CAS> (1,011)
882257-11-6

>  <URL> (1,011)
http://www.selleckchem.com/products/p5091-p005091.html

$$$$
S3908 4'-Demethylpodophyllotoxin.cdx
csChFnd80/03062013462D

 31 35  0  0  0  0  0  0  0  0999 V2000
    5.8013    5.6099    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5874    6.3236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0338    6.3236    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7754    4.2085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5874    7.7066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3519    5.6099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0338    7.7066    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3627    5.9151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5622    3.5081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9973    3.5030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8013    8.4107    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3519    8.4107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1362    6.3236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3627    8.1349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1453    7.0224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8139    4.5920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5622    2.1252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9973    2.0710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8013    9.8085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1362    7.7066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7876    5.8904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7470    1.4412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3209    1.4085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1736    1.3919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7876    8.1349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7470    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1414    2.0895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4165    2.1095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1923    4.9348    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1788    9.0969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 30  1  1  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  2  0  0  0  0
  7 14  1  0  0  0  0
  7 11  1  0  0  0  0
  7 31  1  6  0  0  0
  8 15  1  0  0  0  0
  8 16  2  0  0  0  0
  9 17  2  0  0  0  0
 10 18  1  0  0  0  0
 11 19  1  6  0  0  0
 12 20  2  0  0  0  0
 13 21  1  0  0  0  0
 13 20  1  0  0  0  0
 14 15  1  0  0  0  0
 17 22  1  0  0  0  0
 17 23  1  0  0  0  0
 18 24  1  0  0  0  0
 18 22  2  0  0  0  0
 20 25  1  0  0  0  0
 21 26  1  0  0  0  0
 22 27  1  0  0  0  0
 23 28  1  0  0  0  0
 24 29  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
>  <Mol_ID> (1,012)
2060

>  <Formula> (1,012)
C21H20O8

>  <MolWeight> (1,012)
400.3787

>  <Cat> (1,012)
S3908

>  <Name> (1,012)
4'-Demethylpodophyllotoxin

>  <Synonyms> (1,012)
N/A

>  <Target> (1,012)
Others

>  <Form> (1,012)
free base

>  <CAS> (1,012)
40505-27-9

>  <URL> (1,012)
http://www.selleckchem.com/products/4-demethylpodophyllotoxin.html

$$$$
S3922 (-)-epigallocatechin.cdx
csChFnd80/03062013462D

 22 24  0  0  0  0  0  0  0  0999 V2000
    6.0591    4.1896    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2745    3.4948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.4844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0531    5.5896    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2805    2.0948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4840    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6343    4.1792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8377    6.2844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2626    6.2948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4960    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    3.5052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6283    5.5792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    3.4740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7054    2.1052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5020    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9088    4.2103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4129    6.2740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2094    4.1688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9208    1.4104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2034    5.5688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4069    7.6740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  1  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 12  1  0  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 14  1  0  0  0  0
 12 17  1  0  0  0  0
 13 18  2  0  0  0  0
 14 19  1  0  0  0  0
 17 20  2  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 20  1  0  0  0  0
M  END
>  <Mol_ID> (1,013)
2063

>  <Formula> (1,013)
C15H14O7

>  <MolWeight> (1,013)
306.26746

>  <Cat> (1,013)
S3922

>  <Name> (1,013)
(-)-epigallocatechin

>  <Synonyms> (1,013)
N/A

>  <Target> (1,013)
Others

>  <Form> (1,013)
free base

>  <CAS> (1,013)
970-74-1

>  <URL> (1,013)
http://www.selleckchem.com/products/neg-rotation-epigallocatechin.html

$$$$
S3923 Ginsenoside Rg1.cdx
csChFnd80/03062013462D

 59 64  0  0  0  0  0  0  0  0999 V2000
    4.8233   10.3438    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0421    9.6825    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6045    9.6825    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8009   11.7189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2386   10.3438    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0421    8.2409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0421   11.1613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6045    8.2409    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4154   10.3438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6045   11.2283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9974   12.4693    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2386   11.7632    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5837    9.9650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2386    8.9467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8233    7.5347    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4154    7.5347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1966    9.6825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9752   13.8665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5465   12.2239    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.3862   11.0723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1966    8.2409    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9918    6.1154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9207    6.1154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9402   13.5544    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    7.5347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5381   13.2646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2929   14.3050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1550   12.0234    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.2929   15.7244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3822   10.8568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5297   11.9565    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.5115   16.4305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9989    9.6156    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.1690   10.7005    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3027   13.1084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3960    9.5264    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.2483    8.4637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5662   10.6559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9905    8.2409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8429    7.2003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8233    8.8428    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6045    6.8437    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2386   13.1531    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9183    5.5845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9324    4.1650    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7421    3.4831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1386    3.4600    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7399    2.1245    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1787    2.0853    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3437    4.1674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9463    1.4196    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4963    1.4396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3466    1.4029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9602    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4719    0.0424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5019   17.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7191   18.5552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2753   18.5387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4668   15.2820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 41  1  6  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  1  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  1  0  0  0
  4 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  6  0  0  0
  6 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 15  1  0  0  0  0
  8 42  1  6  0  0  0
  9 17  1  0  0  0  0
 11 18  1  1  0  0  0
 11 12  1  0  0  0  0
 12 19  1  0  0  0  0
 12 43  1  1  0  0  0
 13 20  1  0  0  0  0
 15 44  1  6  0  0  0
 16 21  1  0  0  0  0
 16 22  1  0  0  0  0
 16 23  1  0  0  0  0
 17 21  1  0  0  0  0
 19 24  1  0  0  0  0
 19 20  1  1  0  0  0
 21 25  1  1  0  0  0
 24 26  1  1  0  0  0
 24 27  1  0  0  0  0
 24 59  1  0  0  0  0
 28 26  1  1  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 29 32  1  0  0  0  0
 30 33  1  0  0  0  0
 31 34  1  0  0  0  0
 31 35  1  6  0  0  0
 32 56  2  0  0  0  0
 33 36  1  0  0  0  0
 33 37  1  1  0  0  0
 34 38  1  1  0  0  0
 34 36  1  0  0  0  0
 36 39  1  6  0  0  0
 37 40  1  0  0  0  0
 45 44  1  1  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 46 48  1  0  0  0  0
 47 49  1  0  0  0  0
 47 50  1  6  0  0  0
 48 51  1  0  0  0  0
 48 52  1  1  0  0  0
 49 53  1  1  0  0  0
 49 51  1  0  0  0  0
 51 54  1  6  0  0  0
 52 55  1  0  0  0  0
 56 57  1  0  0  0  0
 56 58  1  0  0  0  0
M  END
>  <Mol_ID> (1,014)
2064

>  <Formula> (1,014)
C42H72O14

>  <MolWeight> (1,014)
801.01268

>  <Cat> (1,014)
S3923

>  <Name> (1,014)
Ginsenoside Rg1

>  <Synonyms> (1,014)
Ginsenoside A2, Panaxoside A, Panaxoside Rg1, Sanchinoside C1, Sanchinoside Rg1

>  <Target> (1,014)
Others

>  <Form> (1,014)
free base

>  <CAS> (1,014)
22427-39-0

>  <URL> (1,014)
http://www.selleckchem.com/products/ginsenoside-rg1.html

$$$$
4'-Demethylepipodophyllotoxin.cdx
csChFnd80/03062013462D

 31 35  0  0  0  0  0  0  0  0999 V2000
    2.1544    7.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    7.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    5.5927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0041    6.2927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0041    7.6927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7917    8.3927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3356    5.8601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1585    6.9927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3356    8.1253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    9.0927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3710    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1628    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2123    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2123    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7667    4.5332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    8.1253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    5.8601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    9.7879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    4.8927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  9  1  0  0  0  0
  9 14  1  6  0  0  0
  7 15  1  6  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 18 21  1  0  0  0  0
 17 22  1  0  0  0  0
 22 23  1  0  0  0  0
 19 24  1  0  0  0  0
 24 25  1  0  0  0  0
 11 26  2  0  0  0  0
  1 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29  2  1  0  0  0  0
 10 30  1  1  0  0  0
  8 31  1  1  0  0  0
M  END
>  <Mol_ID> (1,015)
2066

>  <Formula> (1,015)
C21H20O8

>  <MolWeight> (1,015)
400.3787

>  <Cat> (1,015)
S2254

>  <Name> (1,015)
4'-Demethylepipodophyllotoxin

>  <Synonyms> (1,015)
DMEP

>  <Target> (1,015)
Microtubule Associated

>  <Form> (1,015)
free base

>  <CAS> (1,015)
6559-91-7

>  <URL> (1,015)
http://www.selleckchem.com/products/4-Demethylepipodophyllotoxin.html

$$$$
S3869 Methyl protocatechuate.cdx
csChFnd80/03062013462D

 12 12  0  0  0  0  0  0  0  0999 V2000
    3.6226    2.0944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4339    2.7831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6410    0.6961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8350    2.7944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2327    2.0972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4263    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0450    2.0958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8350    4.1972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0203    2.7972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2636    2.7993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6  9  1  0  0  0  0
  7 11  1  0  0  0  0
  9 12  1  0  0  0  0
M  END
>  <Mol_ID> (1,016)
2073

>  <Formula> (1,016)
C8H8O4

>  <MolWeight> (1,016)
168.14672

>  <Cat> (1,016)
S3869

>  <Name> (1,016)
Methyl protocatechuate

>  <Synonyms> (1,016)
Methyl 3,4-dihydroxybenzoate; 3,4-Dihydroxybenzoic acid methyl ester

>  <Target> (1,016)
Others

>  <Form> (1,016)
free base

>  <CAS> (1,016)
2150-43-8

>  <URL> (1,016)
http://www.selleckchem.com/products/methyl-protocatechuate.html

$$$$
S3850 Glucosamine sulfate.cdx
csChFnd80/03062013462D

 17 15  0  0  0  0  0  0  0  0999 V2000
    3.9139    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.3139    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5139    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9139    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9139    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.8413    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    6.1413    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622    6.1413    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    8.2413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.8413    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    4.7413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.7413    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.1413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.2413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.1413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.8413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  6  0  0  0
  7 10  1  0  0  0  0
  7 11  1  6  0  0  0
  8 12  1  0  0  0  0
  8 13  1  6  0  0  0
 10 14  1  0  0  0  0
 10 15  1  1  0  0  0
 12 16  2  0  0  0  0
 14 17  1  0  0  0  0
M  END
>  <Mol_ID> (1,017)
2076

>  <Formula> (1,017)
C6H15NO9S

>  <MolWeight> (1,017)
277.2496

>  <Cat> (1,017)
S3850

>  <Name> (1,017)
Glucosamine sulfate

>  <Synonyms> (1,017)
D-Glucosaminesulfate, D-Glucosamine sulphate

>  <Target> (1,017)
Others

>  <Form> (1,017)
sulfate

>  <CAS> (1,017)
29031-19-4

>  <URL> (1,017)
http://www.selleckchem.com/products/glucosamine-sulfate.html

$$$$
S3895 Sophoridine.cdx
csChFnd80/03062013462D

 22 25  0  0  0  0  0  0  0  0999 V2000
    2.4421    2.1222    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6631    2.8239    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2211    2.8239    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4421    0.6812    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6631    4.2239    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8842    2.1222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2211    4.2239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6631    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2211    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4421    4.9256    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8842    4.9256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8842    0.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4421    6.3256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8842    6.3256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6631    7.0479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2211    7.0066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4421    3.3227    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6425    1.6030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2417    1.5616    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6425    5.4863    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 19  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 20  1  6  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 21  1  1  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 22  1  1  0  0  0
  6 13  1  0  0  0  0
  7 11  1  0  0  0  0
  8 14  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Mol_ID> (1,018)
2085

>  <Formula> (1,018)
C15H24N2O

>  <MolWeight> (1,018)
248.36386

>  <Cat> (1,018)
S3895

>  <Name> (1,018)
Sophoridine

>  <Synonyms> (1,018)
5-Epidihydrosophocarpine, Dihydro-5-episophocarpine

>  <Target> (1,018)
Others

>  <Form> (1,018)
free base

>  <CAS> (1,018)
6882-68-4

>  <URL> (1,018)
http://www.selleckchem.com/products/sophoridine.html

$$$$
S3897 (-)-Arctigenin.cdx
csChFnd80/03062013462D

 27 29  0  0  0  0  0  0  0  0999 V2000
    8.3586    2.1648    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9538    2.1536    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1716    3.3030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8030    0.8341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1222    3.2782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5320    0.8158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5637    3.1680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6741    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1366    0.4126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7325    3.1203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3785    4.3054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1500    1.8838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1730    1.8347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9011    4.2445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7736    4.1725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5453    1.7532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7801    1.6765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5073    4.0862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3645    2.8968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5817    5.3141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9478    2.8022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2220    0.3940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7570    2.7657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9744    5.1851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5581    2.6443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8323    0.2361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  1  0  0  0
  1  4  1  0  0  0  0
  2  5  1  6  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6  8  1  0  0  0  0
  7 11  2  0  0  0  0
  7 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
 11 15  1  0  0  0  0
 12 16  2  0  0  0  0
 13 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 19  2  0  0  0  0
 15 20  1  0  0  0  0
 16 19  1  0  0  0  0
 17 21  1  0  0  0  0
 17 22  1  0  0  0  0
 18 21  2  0  0  0  0
 19 23  1  0  0  0  0
 20 24  1  0  0  0  0
 21 25  1  0  0  0  0
 22 26  1  0  0  0  0
 25 27  1  0  0  0  0
M  END
>  <Mol_ID> (1,019)
2087

>  <Formula> (1,019)
C21H24O6

>  <MolWeight> (1,019)
372.41166

>  <Cat> (1,019)
S3897

>  <Name> (1,019)
(-)-Arctigenin

>  <Synonyms> (1,019)
N/A

>  <Target> (1,019)
Others

>  <Form> (1,019)
free base

>  <CAS> (1,019)
7770-78-7

>  <URL> (1,019)
http://www.selleckchem.com/products/neg-rotation-arctigenin.html

$$$$
S3898 Hydroxy Camptothecine.cdx
csChFnd80/03062013462D

 27 31  0  0  0  0  0  0  0  0999 V2000
    9.4336    2.9688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2459    4.0887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0378    1.7141    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0787    3.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6639    5.3651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6272    3.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4145    1.5578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6854    1.3522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1416    0.3180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4700    4.3440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2868    5.4817    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4702    6.5096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2092    2.6736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9847    0.2792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3226    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1172    4.7562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4255    6.6145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1280    6.1562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8840    4.0681    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9054    6.8634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6574    4.7751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6681    6.1751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4241    4.0869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4456    6.8823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1975    4.7940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.2011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.9011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  6  0  0  0
  3  9  1  1  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  5 12  2  0  0  0  0
  6 13  1  0  0  0  0
  7 14  2  0  0  0  0
  7 13  1  0  0  0  0
  8 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 11  1  0  0  0  0
 11 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  2  0  0  0  0
 17 18  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 22  2  0  0  0  0
 22 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
>  <Mol_ID> (1,020)
2088

>  <Formula> (1,020)
C20H16N2O5

>  <MolWeight> (1,020)
364.35144

>  <Cat> (1,020)
S3898

>  <Name> (1,020)
Hydroxy Camptothecine

>  <Synonyms> (1,020)
10-Hydroxycamptothecin, Hydroxycamptothecine

>  <Target> (1,020)
DNA topoisomerase I

>  <Form> (1,020)
free base

>  <CAS> (1,020)
64439-81-2

>  <URL> (1,020)
http://www.selleckchem.com/products/hydroxy-camptothecine.html

$$$$
S3899 Hederagenin.cdx
csChFnd80/03062013462D

 37 41  0  0  0  0  0  0  0  0999 V2000
    7.2610    5.0654    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2610    6.4385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0731    4.3763    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4851    4.3763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2765    3.5586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4851    7.1582    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0731    7.1582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8698    5.0654    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0731    2.9723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0579    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7037    5.0654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7037    6.4385    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4851    8.5621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8698    6.4385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6511    4.3763    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8698    2.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9122    7.1582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8762    5.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7037    9.2564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6511    2.9723    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4272    5.0654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6511    5.7441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9122    8.5621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8453    4.3763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1771    6.3509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9889   10.4597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4031   10.4597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4272    2.2730    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2239    4.3763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2239    2.9723    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7277    1.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1369    1.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6587    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5004    5.7441    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8391    3.6820    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6511    1.6867    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  6  0  0  0
  2  6  1  0  0  0  0
  2  7  2  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  1  0  0  0
  4 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 35  1  1  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 14  1  0  0  0  0
  8 36  1  6  0  0  0
  9 16  1  0  0  0  0
 11 12  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  1  0  0  0
 13 19  1  0  0  0  0
 15 20  1  0  0  0  0
 15 21  1  0  0  0  0
 15 22  1  1  0  0  0
 16 20  1  0  0  0  0
 17 23  1  0  0  0  0
 18 24  1  0  0  0  0
 18 25  2  0  0  0  0
 19 26  1  0  0  0  0
 19 27  1  0  0  0  0
 19 23  1  0  0  0  0
 20 28  1  0  0  0  0
 20 37  1  6  0  0  0
 21 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  6  0  0  0
 28 32  1  0  0  0  0
 29 30  1  0  0  0  0
 30 33  1  1  0  0  0
 31 34  1  0  0  0  0
M  END
>  <Mol_ID> (1,021)
2089

>  <Formula> (1,021)
C30H48O4

>  <MolWeight> (1,021)
472.69972

>  <Cat> (1,021)
S3899

>  <Name> (1,021)
Hederagenin

>  <Synonyms> (1,021)
Caulosapogenin, Hederagenol, Hederagenic acid, Astrantiagenin E

>  <Target> (1,021)
Others

>  <Form> (1,021)
free base

>  <CAS> (1,021)
465-99-6

>  <URL> (1,021)
http://www.selleckchem.com/products/hederagenin.html

$$$$
S3900 Betulonic acid.cdx
csChFnd80/03062013462D

 37 41  0  0  0  0  0  0  0  0999 V2000
    7.2865    4.1074    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0721    3.4288    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6433    3.4288    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7153    5.5362    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5010    6.2327    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2865    5.5541    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8576    4.1254    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6433    2.0180    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4288    1.3216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8045    7.6079    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.1261    5.7328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5010    3.4110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0721    2.0180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7153    4.1254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7689    6.4828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2145    2.0180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0721    6.2507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4288    4.1254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8576    5.5541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8576    1.3216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1796    7.7507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8936    8.6615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2145    3.4288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6976    7.0185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3401    9.9831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2865    2.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9834    4.5897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0721    4.8218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6433    4.8218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8931    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8395    0.0535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5186    8.3937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6433    0.6608    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8576    2.7502    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4830    4.8397    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2865    6.9471    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  6  1  1  0  0  0  0
 12  1  1  0  0  0  0
  1 27  1  6  0  0  0
  7  2  1  0  0  0  0
 13  2  1  0  0  0  0
  2 29  1  1  0  0  0
  3  7  1  0  0  0  0
 18  3  1  0  0  0  0
  3 30  1  1  0  0  0
  3  8  1  0  0  0  0
  4 14  1  0  0  0  0
  4 11  1  1  0  0  0
 15  4  1  0  0  0  0
  5  4  1  0  0  0  0
  5  6  1  0  0  0  0
 10  5  1  0  0  0  0
  5 36  1  6  0  0  0
 17  6  1  0  0  0  0
  6 37  1  1  0  0  0
  7 35  1  6  0  0  0
  7 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9  8  1  0  0  0  0
  8 34  1  6  0  0  0
 16  9  1  0  0  0  0
 31  9  1  0  0  0  0
 32  9  1  0  0  0  0
 21 10  1  0  0  0  0
 10 22  1  6  0  0  0
 24 11  2  0  0  0  0
 28 11  1  0  0  0  0
 14 12  1  0  0  0  0
 20 13  1  0  0  0  0
 15 21  1  0  0  0  0
 25 16  2  0  0  0  0
 23 16  1  0  0  0  0
 19 17  1  0  0  0  0
 23 18  1  0  0  0  0
 26 22  2  0  0  0  0
 33 22  1  0  0  0  0
M  END
>  <Mol_ID> (1,022)
2090

>  <Formula> (1,022)
C30H46O3

>  <MolWeight> (1,022)
454.68444

>  <Cat> (1,022)
S3900

>  <Name> (1,022)
Betulonic acid

>  <Synonyms> (1,022)
Liquidambaric acid

>  <Target> (1,022)
Others

>  <Form> (1,022)
free base

>  <CAS> (1,022)
4481-62-3

>  <URL> (1,022)
http://www.selleckchem.com/products/betulonic-acid.html

$$$$
S3902 Ursonic acid.cdx
csChFnd80/03062013462D

 36 40  0  0  0  0  0  0  0  0999 V2000
    7.3088    5.5540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3088    4.1066    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0606    3.4192    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5210    6.2233    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6364    3.4192    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7330    5.5359    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8484    4.1248    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6364    2.0081    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4242    1.3206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0606    6.2415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5652    4.4323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5210    7.6526    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5210    3.4012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0606    2.0081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8484    5.5540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7330    4.1248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2122    2.0081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4242    4.1248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8484    1.3206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9452    6.2233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2122    3.4192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0225    3.1660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7330    8.3580    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9452    7.6526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3088    2.7137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9583    4.5952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0606    4.8123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6364    4.8123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8272    0.0543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8765    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3269    8.3580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7330    9.7511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5028    4.8303    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6364    0.6513    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8484    2.7499    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  1  1  0  0  0  0
 10  1  2  0  0  0  0
  3  2  1  0  0  0  0
 13  2  1  0  0  0  0
  2 26  1  6  0  0  0
 14  3  1  0  0  0  0
  3 28  1  1  0  0  0
  3  7  1  0  0  0  0
  6  4  1  0  0  0  0
 12  4  1  0  0  0  0
  4 34  1  1  0  0  0
  5  7  1  0  0  0  0
  8  5  1  0  0  0  0
 18  5  1  0  0  0  0
  5 29  1  1  0  0  0
  6 11  1  1  0  0  0
 16  6  1  0  0  0  0
 20  6  1  0  0  0  0
  7 15  1  0  0  0  0
  7 36  1  6  0  0  0
  9  8  1  0  0  0  0
  8 35  1  6  0  0  0
 19  8  1  0  0  0  0
 30  9  1  0  0  0  0
 31  9  1  0  0  0  0
 17  9  1  0  0  0  0
 15 10  1  0  0  0  0
 22 11  2  0  0  0  0
 27 11  1  0  0  0  0
 23 12  1  0  0  0  0
 12 32  1  1  0  0  0
 13 16  1  0  0  0  0
 19 14  1  0  0  0  0
 17 21  1  0  0  0  0
 25 17  2  0  0  0  0
 21 18  1  0  0  0  0
 24 20  1  0  0  0  0
 24 23  1  0  0  0  0
 23 33  1  6  0  0  0
M  END
>  <Mol_ID> (1,023)
2091

>  <Formula> (1,023)
C30H46O3

>  <MolWeight> (1,023)
454.68444

>  <Cat> (1,023)
S3902

>  <Name> (1,023)
Ursonic acid

>  <Synonyms> (1,023)
Prunol, Malol, beta-Ursolic acid, NSC4060, CCRIS 7123, TOS-BB-0966

>  <Target> (1,023)
Others

>  <Form> (1,023)
free base

>  <CAS> (1,023)
6246-46-4

>  <URL> (1,023)
http://www.selleckchem.com/products/ursonic-acid.html

$$$$
S3904 Isoimperatorin.cdx
csChFnd80/03062013462D

 20 22  0  0  0  0  0  0  0  0999 V2000
    3.3211    2.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5412    2.0968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0968    2.0595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3211    4.1979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5412    0.6864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7281    2.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0968    0.7236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7981    2.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5041    4.8886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3211    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7281    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9483    2.0595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7981    0.3017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6998    4.2137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9483    0.7236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8995    4.9423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2469    0.0372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1312    4.2471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9013    6.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7 10  2  0  0  0  0
  8 14  2  0  0  0  0
  9 15  1  0  0  0  0
 11 16  1  0  0  0  0
 12 16  1  0  0  0  0
 13 14  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
M  END
>  <Mol_ID> (1,024)
2093

>  <Formula> (1,024)
C16H14O4

>  <MolWeight> (1,024)
270.27996

>  <Cat> (1,024)
S3904

>  <Name> (1,024)
Isoimperatorin

>  <Synonyms> (1,024)
N/A

>  <Target> (1,024)
Others

>  <Form> (1,024)
free base

>  <CAS> (1,024)
482-45-1

>  <URL> (1,024)
http://www.selleckchem.com/products/isoimperatorin.html

$$$$
S3905 Iso-Steviol.cdx
csChFnd80/03062013462D

 25 28  0  0  0  0  0  0  0  0999 V2000
    4.3124    5.1121    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5002    4.4339    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1010    4.4339    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3124    6.4922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7352    5.1121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5002    3.0031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3582    4.4103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1010    3.0031    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8896    5.1121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1010    5.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5002    7.2213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7352    6.4922    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3124    2.3013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3582    6.4922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8896    2.3013    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6782    4.4339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7352    7.8995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3500    7.5349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6782    3.0031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3565    1.0899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4464    1.0899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1562    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.9684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1010    1.6739    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3124    3.7121    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  6  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  6  0  0  0
  4 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 13  1  0  0  0  0
  8 24  1  1  0  0  0
  9 16  1  0  0  0  0
 11 12  1  0  0  0  0
 12 17  1  0  0  0  0
 12 14  1  6  0  0  0
 14 18  2  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  6  0  0  0
 15 21  1  0  0  0  0
 16 19  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  2  0  0  0  0
  1 25  1  1  0  0  0
M  END
>  <Mol_ID> (1,025)
2094

>  <Formula> (1,025)
C20H30O3

>  <MolWeight> (1,025)
318.4504

>  <Cat> (1,025)
S3905

>  <Name> (1,025)
Iso-Steviol

>  <Synonyms> (1,025)
N/A

>  <Target> (1,025)
Others

>  <Form> (1,025)
free base

>  <CAS> (1,025)
27975-19-5

>  <URL> (1,025)
http://www.selleckchem.com/products/iso-steviol.html

$$$$
S3876 Indigo.cdx
csChFnd80/03062013462D

 20 23  0  0  0  0  0  0  0  0999 V2000
    5.9793    2.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    2.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8022    1.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8022    3.5967    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    3.5967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    1.3315    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1336    1.7641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3695    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1336    3.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1890    4.9282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.7641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3461    1.0641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3461    3.8641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.8641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.0641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5585    1.7641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5585    3.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7  9  2  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 12  2  0  0  0  0
 12 16  1  0  0  0  0
 13 17  2  0  0  0  0
 14 18  2  0  0  0  0
 15 19  2  0  0  0  0
 16 20  2  0  0  0  0
 17 18  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (1,026)
2095

>  <Formula> (1,026)
C16H10N2O2

>  <MolWeight> (1,026)
262.2628

>  <Cat> (1,026)
S3876

>  <Name> (1,026)
Indigo

>  <Synonyms> (1,026)
Indigotin

>  <Target> (1,026)
Others

>  <Form> (1,026)
free base

>  <CAS> (1,026)
482-89-3

>  <URL> (1,026)
http://www.selleckchem.com/products/indigo.html

$$$$
S3818 Tectoridin.cdx
csChFnd80/03062013462D

 33 36  0  0  0  0  0  0  0  0999 V2000
    8.4232    2.0471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4232    3.4542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2063    1.3627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6082    1.3627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6082    4.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2063    4.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9894    2.0471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8441    2.0471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8441    3.4542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6082    5.5711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9894    3.4542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2063    5.5521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7915    1.3754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0610    4.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7915    4.1451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5873    2.0471    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.0610    5.5711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2715    3.4542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7915    5.5393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6063    3.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3705    1.3880    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.2715    6.2745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4947    4.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4021    4.1641    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1853    2.0978    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3261    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4947    5.5711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1853    3.4732    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4338    5.5711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6928    6.2617    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0127    4.2464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2486    6.2745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  2  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  2  0  0  0  0
  9 14  1  0  0  0  0
 11 15  1  0  0  0  0
 16 13  1  1  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 16 21  1  0  0  0  0
 17 22  1  0  0  0  0
 18 23  2  0  0  0  0
 20 24  1  0  0  0  0
 21 25  1  0  0  0  0
 21 26  1  6  0  0  0
 22 27  2  0  0  0  0
 23 27  1  0  0  0  0
 24 28  1  0  0  0  0
 24 29  1  1  0  0  0
 25 30  1  1  0  0  0
 25 28  1  0  0  0  0
 27 31  1  0  0  0  0
 28 32  1  6  0  0  0
 29 33  1  0  0  0  0
M  END
>  <Mol_ID> (1,027)
2098

>  <Formula> (1,027)
C22H22O11

>  <MolWeight> (1,027)
462.40348

>  <Cat> (1,027)
S3818

>  <Name> (1,027)
Tectoridin

>  <Synonyms> (1,027)
Shekanin

>  <Target> (1,027)
Others

>  <Form> (1,027)
free base

>  <CAS> (1,027)
611-40-5

>  <URL> (1,027)
http://www.selleckchem.com/products/tectoridin.html

$$$$
S4781 Xanthoxyline.cdx
csChFnd80/03062013462D

 14 14  0  0  0  0  0  0  0  0999 V2000
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7  9  2  0  0  0  0
 13 14  1  0  0  0  0
M  END
>  <Mol_ID> (1,028)
2106

>  <Formula> (1,028)
C10H12O4

>  <MolWeight> (1,028)
196.19988

>  <Cat> (1,028)
S4781

>  <Name> (1,028)
Xanthoxyline

>  <Synonyms> (1,028)
Brevifolin

>  <Target> (1,028)
Others

>  <Form> (1,028)
free base

>  <CAS> (1,028)
90-24-4

>  <URL> (1,028)
http://www.selleckchem.com/products/xanthoxyline.html

$$$$
S4783 Benzyl isothiocyanate.cdx
csChFnd80/03062013462D

 10 10  0  0  0  0  0  0  0  0999 V2000
    2.4162    2.1242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1974    2.8089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4270    0.7205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6286    2.8242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2242    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8369    2.1266    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0081    0.6947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0514    2.8278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2638    3.5278    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  2  0  0  0  0
  6  8  1  0  0  0  0
  7  9  2  0  0  0  0
  9 10  2  0  0  0  0
M  END
>  <Mol_ID> (1,029)
2108

>  <Formula> (1,029)
C8H7NS

>  <MolWeight> (1,029)
149.21288

>  <Cat> (1,029)
S4783

>  <Name> (1,029)
Benzyl isothiocyanate

>  <Synonyms> (1,029)
Benzyl isothiocyanate, Benzoylthiocarbimide, Isothiocyanic Acid Benzoyl Ester

>  <Target> (1,029)
Others

>  <Form> (1,029)
free base

>  <CAS> (1,029)
622-78-6

>  <URL> (1,029)
http://www.selleckchem.com/products/benzyl-isothiocyanate.html

$$$$
S4771 ¦Â-thujaplicin.cdx
csChFnd80/03062013462D

 12 12  0  0  0  0  0  0  0  0999 V2000
    1.5490    2.1017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8377    2.7067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3071    2.7061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5490    0.7017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1472    4.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3336    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7583    0.0035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2595    5.1565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5084    4.4152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8596    5.1448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8491    6.4263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  9 12  2  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <Mol_ID> (1,030)
2113

>  <Formula> (1,030)
C10H12O2

>  <MolWeight> (1,030)
164.20108

>  <Cat> (1,030)
S4771

>  <Name> (1,030)
¦Â-thujaplicin

>  <Synonyms> (1,030)
Hinokitiol, 4-Isopropyltropolone

>  <Target> (1,030)
Others

>  <Form> (1,030)
free base

>  <CAS> (1,030)
499-44-5

>  <URL> (1,030)
http://www.selleckchem.com/products/beta-thujaplicin.html

$$$$
S4777 Plumbagin.cdx
csChFnd80/03062013462D

 14 15  0  0  0  0  0  0  0  0999 V2000
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  2  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 10  2  0  0  0  0
  9 12  1  0  0  0  0
M  END
>  <Mol_ID> (1,031)
2119

>  <Formula> (1,031)
C11H8O3

>  <MolWeight> (1,031)
188.17942

>  <Cat> (1,031)
S4777

>  <Name> (1,031)
Plumbagin

>  <Synonyms> (1,031)
Plumbagine, Plumbaein, Plumbagone

>  <Target> (1,031)
Others

>  <Form> (1,031)
free base

>  <CAS> (1,031)
481-42-5

>  <URL> (1,031)
http://www.selleckchem.com/products/plumbagin.html

$$$$
S3830 Protodioscin.cdx
csChFnd80/03062013462D

 78 86  0  0  0  0  0  0  0  0999 V2000
   14.9573    9.7720    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.9573    8.3920    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.3125   10.1894    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.6693   10.4733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6693    7.6840    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.3125    7.9204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1057    9.0881    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.1598   11.2962    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.4827    9.7720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4827    8.3920    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.6693    6.2380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4005    9.5354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.4005   10.8609    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.8330   12.6219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1881    7.6840    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.4827    5.4757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7561   11.0666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1881    6.2380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9597    8.3920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1881    9.0881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6331    9.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9597    5.4757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7556    7.6840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0614   10.1462    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7556    6.2380    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   22.9384    8.9854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5505   11.4476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5516    5.5543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.3722    9.1787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2812    6.1772    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   25.2251    8.0651    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0947    5.5543    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2812    7.6056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.6750    6.7340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.6048    8.1866    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8366    6.0623    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0771    4.1568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0947    8.2408    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   25.5155    5.6449    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   27.4643    7.0610    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   27.1981    9.5055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8366    7.4785    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6867    5.2637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8610    3.3582    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0947    9.6326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9318    5.7963    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   24.9412    4.3015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8981    7.2487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5718    8.1016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8610    2.0932    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5718    4.0353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2812   10.2678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.7547    4.6528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.7817    3.1825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5177    9.4745    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6325    1.3608    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0771    1.3311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4041    3.2974    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2772   10.1287    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6611   10.2191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4041    2.0204    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6325    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1704    3.9082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2473   11.5083    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0974    9.3908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6068   11.5625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2488    1.3311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3906   12.2464    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000   12.1491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8110   12.3612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3663   13.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0423    6.6919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9195    8.8880    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6693    8.8581    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.9343    8.1193    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4827    6.9151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9447   11.0917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3893   12.1822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 77  1  1  0  0  0
  1  2  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 72  1  6  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 73  1  6  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 74  1  1  0  0  0
  6  7  1  0  0  0  0
  7 12  1  0  0  0  0
  7 75  1  6  0  0  0
  8 13  1  0  0  0  0
  8 14  1  6  0  0  0
  9 10  1  0  0  0  0
 10 15  1  0  0  0  0
 10 76  1  6  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 13 17  1  0  0  0  0
 13 78  1  6  0  0  0
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  1  0  0  0
 16 18  2  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  1  0  0  0
 24 27  1  0  0  0  0
 25 28  1  1  0  0  0
 26 29  1  0  0  0  0
 30 28  1  0  0  0  0
 31 29  1  1  0  0  0
 30 32  1  0  0  0  0
 30 33  1  1  0  0  0
 31 34  1  0  0  0  0
 31 35  1  0  0  0  0
 32 36  1  0  0  0  0
 32 37  1  6  0  0  0
 33 38  1  0  0  0  0
 34 39  1  0  0  0  0
 35 40  1  0  0  0  0
 35 41  1  6  0  0  0
 36 42  1  0  0  0  0
 36 43  1  1  0  0  0
 44 37  1  1  0  0  0
 38 45  1  1  0  0  0
 38 42  1  0  0  0  0
 39 46  1  0  0  0  0
 39 47  1  1  0  0  0
 40 48  1  1  0  0  0
 40 46  1  0  0  0  0
 42 49  1  6  0  0  0
 44 50  1  0  0  0  0
 44 51  1  0  0  0  0
 45 52  1  0  0  0  0
 46 53  1  6  0  0  0
 47 54  1  0  0  0  0
 55 49  1  1  0  0  0
 50 56  1  0  0  0  0
 50 57  1  6  0  0  0
 51 58  1  0  0  0  0
 55 59  1  0  0  0  0
 55 60  1  0  0  0  0
 56 61  1  0  0  0  0
 56 62  1  6  0  0  0
 58 63  1  6  0  0  0
 58 61  1  0  0  0  0
 59 64  1  0  0  0  0
 59 65  1  6  0  0  0
 60 66  1  0  0  0  0
 61 67  1  1  0  0  0
 64 68  1  0  0  0  0
 64 69  1  6  0  0  0
 66 70  1  6  0  0  0
 66 68  1  0  0  0  0
 68 71  1  1  0  0  0
M  END
>  <Mol_ID> (1,032)
2121

>  <Formula> (1,032)
C51H84O22

>  <MolWeight> (1,032)
1049.19946

>  <Cat> (1,032)
S3830

>  <Name> (1,032)
Protodioscin

>  <Synonyms> (1,032)
Furostanol I

>  <Target> (1,032)
Androgen Receptor

>  <Form> (1,032)
free base

>  <CAS> (1,032)
55056-80-9

>  <URL> (1,032)
http://www.selleckchem.com/products/protodioscin.html

$$$$
S4794 Drostanolone Propionate.cdx
csChFnd80/03062013462D

 30 33  0  0  0  0  0  0  0  0999 V2000
    6.0774    2.8011    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8665    3.4987    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2935    3.4987    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0774    1.3958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6475    2.8011    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8665    4.9092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2935    4.9092    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6223    3.0697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8665    0.6983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6475    1.3958    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4389    3.4987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6424    4.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0774    5.6075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6187    5.3404    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.4389    4.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4389    0.6983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2256    2.8011    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0504    6.6753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2256    1.3958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4131    6.9746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0022    0.6842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3597    5.9496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8306    8.3142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7296    6.2508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8585    2.3386    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6443    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0774    4.2011    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4392    2.1063    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4379    6.3018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 26  1  6  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  1  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 13  1  0  0  0  0
  8 15  1  0  0  0  0
  9 10  1  0  0  0  0
 10 16  1  0  0  0  0
 10 27  1  6  0  0  0
 11 17  1  0  0  0  0
 14 18  1  1  0  0  0
 14 15  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  6  0  0  0
 17 19  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  2  0  0  0  0
 21 23  1  0  0  0  0
 21 24  2  0  0  0  0
 23 25  1  0  0  0  0
  1 28  1  1  0  0  0
  3 29  1  6  0  0  0
  7 30  1  1  0  0  0
M  END
>  <Mol_ID> (1,033)
2122

>  <Formula> (1,033)
C23H36O3

>  <MolWeight> (1,033)
360.53014

>  <Cat> (1,033)
S4794

>  <Name> (1,033)
Drostanolone Propionate

>  <Synonyms> (1,033)
dromostanolone propionate, NSC-12198, Drostanolone 17¦Â-propionate

>  <Target> (1,033)
Androgen Receptor

>  <Form> (1,033)
free base

>  <CAS> (1,033)
521-12-0

>  <URL> (1,033)
http://www.selleckchem.com/products/drostanolone-propionate.html

$$$$
S3951 Tannic acid.cdx
csChFnd80/03062013462D

122132  0  0  0  0  0  0  0  0999 V2000
   12.5946   10.9248    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.9904   10.9292    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.8929   12.1313    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.8984    9.7101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6846   12.1404    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.6942    9.7190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5871   13.3426    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.4929   12.1269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4984    9.7057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9828   13.3472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0847   12.1448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0942    9.7234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8832   14.5529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7891   13.3372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8022    8.4910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7946   10.9159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7808   13.3593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7980    8.5131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7903   10.9380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5793   15.7674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3891   13.3327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4853   14.5518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3972    8.4866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5076    7.2781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1809   13.3637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0770   14.5694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0993    7.2942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2028    8.5176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9792   15.7718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6887   14.5371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6957   12.1230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6986    7.2677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8098    6.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8865   12.1505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8780   14.5800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8110    6.0705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9042    7.3114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6754   16.9865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6830   14.5616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2966   14.5327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3026   12.1186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4041    6.0546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2974    7.2633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5137    4.8504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2890   12.1549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2811   14.5844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2315    6.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1223    4.8689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.3199    7.3159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9728   18.1946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0729   16.9909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6033   13.3231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5928   15.7428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6061   10.9035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7082    4.8405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5933    8.4741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9869   13.3725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9924   10.9452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9777   15.7997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9265    4.8800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7295    4.8645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6674   19.4065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7675   18.2029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2031   13.3187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2889   16.9573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1936    8.4697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2896    9.6890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.3865   13.3769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.3932   10.9497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0316    3.6468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0275    6.0716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9635   20.6170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0649   19.4109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1678   18.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5850   18.1676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6888   16.9617    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5016    7.2623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4910    9.6777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0968    9.7397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0895   12.1646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7363    2.4350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6314    3.6423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5634   20.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7610   20.6255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2803   19.3807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1867   18.1632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1096    7.2579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0936    9.6733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3997    8.5235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4977    9.7442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0395    1.2193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9345    2.4264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8596   21.8228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8672   19.3979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5815   20.5824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4799   19.3787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4057    8.4683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4154    6.0467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3880   10.8865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.1039    7.3126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2023    8.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6393    1.2149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7438    0.0083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5352    2.4220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5534   23.0333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4642   21.8184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1953   20.5780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2835   21.8071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0924   19.3743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.4639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.5056    7.3171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4080    6.0985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.6023    8.5370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9430    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8525   24.2385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7632   23.0237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4845   21.8003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.2095    6.1068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4573   24.2341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5485   25.4529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3634   23.0193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7536   25.4441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  6  0  0  0
  3  7  1  0  0  0  0
  3  8  1  6  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  1  0  0  0
  6 12  1  0  0  0  0
  7 13  1  1  0  0  0
  7 10  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  2  0  0  0  0
 11 17  1  0  0  0  0
 12 18  1  0  0  0  0
 12 19  2  0  0  0  0
 13 20  1  0  0  0  0
 14 21  1  0  0  0  0
 14 22  2  0  0  0  0
 15 23  2  0  0  0  0
 15 24  1  0  0  0  0
 17 25  1  0  0  0  0
 17 26  2  0  0  0  0
 18 27  2  0  0  0  0
 18 28  1  0  0  0  0
 20 29  1  0  0  0  0
 21 30  2  0  0  0  0
 21 31  1  0  0  0  0
 23 32  1  0  0  0  0
 24 33  2  0  0  0  0
 25 34  2  0  0  0  0
 25 35  1  0  0  0  0
 27 36  1  0  0  0  0
 28 37  2  0  0  0  0
 29 38  1  0  0  0  0
 29 39  2  0  0  0  0
 30 40  1  0  0  0  0
 31 41  2  0  0  0  0
 32 42  2  0  0  0  0
 32 43  1  0  0  0  0
 33 44  1  0  0  0  0
 33 42  1  0  0  0  0
 34 45  1  0  0  0  0
 35 46  2  0  0  0  0
 36 47  2  0  0  0  0
 36 48  1  0  0  0  0
 37 49  1  0  0  0  0
 37 47  1  0  0  0  0
 38 50  2  0  0  0  0
 38 51  1  0  0  0  0
 40 52  2  0  0  0  0
 40 53  1  0  0  0  0
 41 54  1  0  0  0  0
 41 52  1  0  0  0  0
 42 55  1  0  0  0  0
 43 56  1  0  0  0  0
 45 57  2  0  0  0  0
 45 58  1  0  0  0  0
 46 59  1  0  0  0  0
 46 57  1  0  0  0  0
 47 60  1  0  0  0  0
 48 61  1  0  0  0  0
 50 62  1  0  0  0  0
 51 63  2  0  0  0  0
 52 64  1  0  0  0  0
 53 65  1  0  0  0  0
 56 66  1  0  0  0  0
 56 67  2  0  0  0  0
 57 68  1  0  0  0  0
 58 69  1  0  0  0  0
 61 70  1  0  0  0  0
 61 71  2  0  0  0  0
 62 72  1  0  0  0  0
 62 73  2  0  0  0  0
 63 74  1  0  0  0  0
 63 73  1  0  0  0  0
 65 75  1  0  0  0  0
 65 76  2  0  0  0  0
 66 77  1  0  0  0  0
 66 78  2  0  0  0  0
 69 79  1  0  0  0  0
 69 80  2  0  0  0  0
 70 81  1  0  0  0  0
 70 82  2  0  0  0  0
 72 83  1  0  0  0  0
 73 84  1  0  0  0  0
 75 85  2  0  0  0  0
 75 86  1  0  0  0  0
 77 87  2  0  0  0  0
 78 88  1  0  0  0  0
 79 89  1  0  0  0  0
 79 90  2  0  0  0  0
 81 91  2  0  0  0  0
 82 92  1  0  0  0  0
 83 93  1  0  0  0  0
 83 94  2  0  0  0  0
 85 95  1  0  0  0  0
 86 96  2  0  0  0  0
 87 97  1  0  0  0  0
 87 98  1  0  0  0  0
 88 99  1  0  0  0  0
 88 97  2  0  0  0  0
 89100  2  0  0  0  0
 90101  1  0  0  0  0
 91102  1  0  0  0  0
 91103  1  0  0  0  0
 92104  1  0  0  0  0
 92102  2  0  0  0  0
 93105  1  0  0  0  0
 93106  2  0  0  0  0
 95107  2  0  0  0  0
 95108  1  0  0  0  0
 96109  1  0  0  0  0
 96107  1  0  0  0  0
 97110  1  0  0  0  0
100111  1  0  0  0  0
100112  1  0  0  0  0
101113  1  0  0  0  0
101111  2  0  0  0  0
102114  1  0  0  0  0
105115  2  0  0  0  0
106116  1  0  0  0  0
107117  1  0  0  0  0
111118  1  0  0  0  0
115119  1  0  0  0  0
115120  1  0  0  0  0
116121  1  0  0  0  0
116119  2  0  0  0  0
119122  1  0  0  0  0
M  END
>  <Mol_ID> (1,034)
2139

>  <Formula> (1,034)
C76H52O46

>  <MolWeight> (1,034)
1701.19848

>  <Cat> (1,034)
S3951

>  <Name> (1,034)
Tannic acid

>  <Synonyms> (1,034)
Gallotannic acid

>  <Target> (1,034)
CXCR4 

>  <Form> (1,034)
free base

>  <CAS> (1,034)
1401-55-4

>  <URL> (1,034)
http://www.selleckchem.com/products/tannic-acid.html

$$$$
S3967 Flavone.cdx
csChFnd80/03062013462D

 17 19  0  0  0  0  0  0  0  0999 V2000
    2.4322    4.2255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.8255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6483    4.9191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2235    4.9318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6336    2.1191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2087    2.1319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8570    4.2127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6557    6.3190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0074    4.2382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0584    2.1063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0510    0.7064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2598    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4832    2.0936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4759    0.6936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  2  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Mol_ID> (1,035)
2140

>  <Formula> (1,035)
C15H10O2

>  <MolWeight> (1,035)
222.2387

>  <Cat> (1,035)
S3967

>  <Name> (1,035)
Flavone

>  <Synonyms> (1,035)
 2-Phenylchromone, 2-Phenyl-4-chromone, 2-Phenyl-4-benzopyron

>  <Target> (1,035)
Others

>  <Form> (1,035)
free base

>  <CAS> (1,035)
525-82-6

>  <URL> (1,035)
http://www.selleckchem.com/products/flavone.html

$$$$
S5009 Brivudine.cdx
csChFnd80/03062013462D

 19 20  0  0  0  0  0  0  0  0999 V2000
    2.9299    3.2877    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9299    4.6916    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7895    2.4631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0512    2.4647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7166    5.3922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1303    5.3847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2166    1.1409    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6067    1.1409    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7166    6.8026    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5062    4.6934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1303    6.7776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3969    0.0060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4315    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9463    7.5126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3736    7.4954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.1459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9463    8.8999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6156    6.7784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8180    7.4726    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  1  0  0  0
  7  8  1  0  0  0  0
  8 13  1  6  0  0  0
  9 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 14  1  0  0  0  0
 12 16  1  0  0  0  0
 14 17  2  0  0  0  0
 15 18  2  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Mol_ID> (1,036)
2150

>  <Formula> (1,036)
C11H13BrN2O5

>  <MolWeight> (1,036)
333.13532

>  <Cat> (1,036)
S5009

>  <Name> (1,036)
Brivudine

>  <Synonyms> (1,036)
BVDU

>  <Target> (1,036)
Antifection

>  <Form> (1,036)
free base

>  <CAS> (1,036)
69304-47-8

>  <URL> (1,036)
http://www.selleckchem.com/products/brivudine.html

$$$$
S3988 Theophylline-7-acetic acid.cdx
csChFnd80/03062013462D

 17 18  0  0  0  0  0  0  0  0999 V2000
    3.6380    3.5025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6409    2.1025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9686    3.9379    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4227    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4314    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9733    1.6727    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7939    2.8070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3985    5.2703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.4962    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4227    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2168    2.0962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4314    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7672    5.5642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0044    1.3962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7062    4.5258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1971    6.8966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6  7  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 11  1  0  0  0  0
 11 15  2  0  0  0  0
 13 16  1  0  0  0  0
 13 17  2  0  0  0  0
M  END
>  <Mol_ID> (1,037)
2154

>  <Formula> (1,037)
C9H10N4O4

>  <MolWeight> (1,037)
238.2001

>  <Cat> (1,037)
S3988

>  <Name> (1,037)
Theophylline-7-acetic acid

>  <Synonyms> (1,037)
Acefylline, acetyloxytheophylline, Carboxymethyltheophylline

>  <Target> (1,037)
adenosine receptor

>  <Form> (1,037)
free base

>  <CAS> (1,037)
652-37-9

>  <URL> (1,037)
http://www.selleckchem.com/products/theophylline-7-acetic.html

$$$$
S3998 Lipoic acid.cdx
csChFnd80/03062013462D

 12 12  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.5710    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9369    1.5306    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    2.0999    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0694    3.4923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    3.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2777    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0653    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8530    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4281    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2777    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4902    2.0999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  6 11  2  0  0  0  0
  6 12  1  0  0  0  0
  3 10  1  1  0  0  0
M  END
>  <Mol_ID> (1,038)
2163

>  <Formula> (1,038)
C8H14O2S2

>  <MolWeight> (1,038)
206.32556

>  <Cat> (1,038)
S3998

>  <Name> (1,038)
(+)-¦Á-Lipoic acid

>  <Synonyms> (1,038)
(R)-(+)-¦Á-Lipoic acid, ¦Á-Lipoic acid, Alpha-Lipoic acid

>  <Target> (1,038)
Others

>  <Form> (1,038)
free base

>  <CAS> (1,038)
1200-22-2

>  <URL> (1,038)
http://www.selleckchem.com/products/alpha-lipoic-acid.html

$$$$
S4817 Atenolol.cdx
csChFnd80/03062013462D

 19 19  0  0  0  0  0  0  0  0999 V2000
    3.6373    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    2.8073    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.9204    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    2.8073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3452    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5577    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3452    0.7073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    4.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 13 19  1  0  0  0  0
M  END
>  <Mol_ID> (1,039)
2166

>  <Formula> (1,039)
C14H22N2O3

>  <MolWeight> (1,039)
266.33608

>  <Cat> (1,039)
S4817

>  <Name> (1,039)
Atenolol

>  <Synonyms> (1,039)
Tenormin, Normiten, Blokium

>  <Target> (1,039)
¦Â1 receptor,¦Â2 receptor

>  <Form> (1,039)
free base

>  <CAS> (1,039)
29122-68-7

>  <URL> (1,039)
http://www.selleckchem.com/products/atenolol.html

$$$$
S3879 kaempferide.cdx
csChFnd80/03062013462D

 22 24  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  2  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7  9  2  0  0  0  0
  8 14  1  0  0  0  0
  8 11  1  0  0  0  0
  9 15  1  0  0  0  0
 13 16  2  0  0  0  0
 13 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (1,040)
2173

>  <Formula> (1,040)
C16H12O6

>  <MolWeight> (1,040)
300.26288

>  <Cat> (1,040)
S3879

>  <Name> (1,040)
kaempferide

>  <Synonyms> (1,040)
4'-Methylkaempferol, 4'-O-Methylkaempferol, Kaempferol 4'-methyl ether

>  <Target> (1,040)
Others

>  <Form> (1,040)
free base

>  <CAS> (1,040)
491-54-3
491-54-3

>  <URL> (1,040)
http://selleckchem.com/products/kaempferide.html

$$$$
S4867 Propacetamol hydrochloride.cdx
csChFnd80/03062013462D

 20 19  0  0  0  0  0  0  0  0999 V2000
    4.8497    1.8837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.1837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.2837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.1837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.8837    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.1837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.8837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.2837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.9837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.8837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.2456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4881    3.9462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7212    3.2342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7212    1.8812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5116    1.1828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1499    3.2408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3642    3.9419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1499    1.8430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9413    3.9386    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2555    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  6  7  1  0  0  0  0
  5  6  1  0  0  0  0
  8  9  1  0  0  0  0
  5  8  1  0  0  0  0
  2  5  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 10 15  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 13 19  1  0  0  0  0
  4 10  1  0  0  0  0
M  END
>  <Mol_ID> (1,041)
2179

>  <Formula> (1,041)
C14H21ClN2O3

>  <MolWeight> (1,041)
300.78114

>  <Cat> (1,041)
S4867

>  <Name> (1,041)
Propacetamol hydrochloride

>  <Synonyms> (1,041)
N/A

>  <Target> (1,041)
Others

>  <Form> (1,041)
hydrochloride 

>  <CAS> (1,041)
66532-86-3

>  <URL> (1,041)
http://selleckchem.com/products/propacetamol-hydrochloride.html

$$$$
S4896 Elagolix Sodium.cdx
csChFnd80/03062013462D

 46 48  0  0  0  0  0  0  0  0999 V2000
    8.3932    6.3558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3932    4.9558    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6057    4.2558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8181    4.9558    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8181    6.3558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6057    7.0558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1850    7.0533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6057    8.4509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0263    7.0533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6057    2.8606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1850    4.2582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9768    4.9558    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.5224    4.3354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1427    2.6311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5215    2.3880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0003    1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1004    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7217    0.2431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2428    1.5587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8181    9.1509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8181   10.5509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6057   11.2509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3932   10.5509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3932    9.1509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1850    8.4533    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.1850   11.2485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1850   12.6436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7686    4.2582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9768    6.3509    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7686    7.0485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7686    8.4436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5603    9.1412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5603   10.5363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3521   11.2339    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.7686   11.2339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5561    4.9582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3437    4.2582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3437    2.8582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5561    2.1582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7686    2.8582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4182    3.4568    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.8477    1.5587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8477    2.9538    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.8477    0.1635    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.4525    1.5587    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   11.1361    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  2  0  0  0  0
  6  8  1  0  0  0  0
  5  9  1  0  0  0  0
  3 10  2  0  0  0  0
  2 11  1  0  0  0  0
 12 11  1  1  0  0  0
  4 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
  8 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24  8  1  0  0  0  0
 24 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 28 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 28  1  0  0  0  0
 15 41  1  0  0  0  0
 19 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 42 45  1  0  0  0  0
M  END
>  <Mol_ID> (1,042)
2180

>  <Formula> (1,042)
C32H29F5N3NaO5

>  <MolWeight> (1,042)
653.571546

>  <Cat> (1,042)
S4896

>  <Name> (1,042)
Elagolix Sodium

>  <Synonyms> (1,042)
NBI-56418, ABT-620

>  <Target> (1,042)
Estrogen/progestogen Receptor

>  <CAS> (1,042)
832720-36-2

>  <URL> (1,042)
http://selleckchem.com/products/elagolix-sodium.html

$$$$
S4988 Tiamulin fumarate.cdx
csChFnd80/03062013462D

 42 43  0  0  0  0  0  0  0  0999 V2000
    6.2541    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0417    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8292    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6168    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2541    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4666    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6168    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4044    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4779    7.1671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2657    7.8677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4771    5.7723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    7.8690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0483    7.1656    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8477    7.8597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6199    7.1518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4245    7.8428    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1941    7.1334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.8237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4253    9.2226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2308    9.9131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2602    6.7784    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3989    7.8823    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.0095    8.0535    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8959    7.1749    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7343    5.8026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5956    4.6990    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.9852    4.5277    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.0919    5.3943    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.1823    9.0424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5524    8.6558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5517    7.2566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4837    5.9234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3313    5.9993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6735    6.9488    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.7043   10.3584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6360    9.4029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7897    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3039    4.6936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3585    3.1784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3066    4.1527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0627    2.7740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0258    7.3112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  1  5  2  0  0  0  0
  1  6  1  0  0  0  0
  4  7  2  0  0  0  0
  4  8  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 14 15  1  0  0  0  0
 17 18  1  0  0  0  0
 16 17  1  0  0  0  0
 19 20  1  0  0  0  0
 16 19  1  0  0  0  0
 15 16  1  0  0  0  0
 13 14  1  0  0  0  0
 10 13  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 21 28  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 21 31  1  0  0  0  0
 22 29  1  6  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 21 32  1  6  0  0  0
 23 34  1  6  0  0  0
 29 35  2  0  0  0  0
 23 36  1  0  0  0  0
 26 37  1  1  0  0  0
 28 38  1  1  0  0  0
 27 39  1  6  0  0  0
 40 41  2  0  0  0  0
 26 40  1  0  0  0  0
 24 12  1  1  0  0  0
 34 42  1  0  0  0  0
M  END
>  <Mol_ID> (1,043)
2182

>  <Formula> (1,043)
C32H51NO8S

>  <MolWeight> (1,043)
609.81424

>  <Cat> (1,043)
S4988

>  <Name> (1,043)
Tiamulin fumarate

>  <Synonyms> (1,043)
N/A

>  <Target> (1,043)
Others

>  <Form> (1,043)
fumarate

>  <CAS> (1,043)
55297-96-6

>  <URL> (1,043)
http://selleckchem.com/products/tiamulin-fumarate.html

$$$$
S4989 Aminooxyacetic acid hemihydrochloride.cdx
csChFnd80/03062013462D

  7  5  0  0  0  0  0  0  0  0999 V2000
    2.4249    1.8084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.5084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.5084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.8084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.9084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.8084    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3506    0.0000    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
A    7
?0.5HCl?
M  END
>  <Mol_ID> (1,044)
2183

>  <Formula> (1,044)
C2H5NO3R

>  <MolWeight> (1,044)
91.066

>  <Cat> (1,044)
S4989

>  <Name> (1,044)
AOA hemihydrochloride

>  <Synonyms> (1,044)
Carboxymethoxylamine hemihydrochloride, AOAA hemihydrochloride, AOA hemihydrochloride

>  <Target> (1,044)
Transferase

>  <Form> (1,044)
hemihydrochloride

>  <CAS> (1,044)
2921-14-4

>  <URL> (1,044)
http://selleckchem.com/products/aminooxyacetic-acid-hemihydrochloride.html

$$$$
S3776 Sophoricoside.cdx
csChFnd80/03062013462D

 31 34  0  0  0  0  0  0  0  0999 V2000
    3.6274    2.7884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6274    4.1691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8308    2.0728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    2.0728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8308    4.8849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4239    4.8849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0362    2.7924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8308    0.6728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2143    2.7884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    0.6728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0340    4.1691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2487    2.0924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4543    2.8119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2510    0.7155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6639    2.0963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4543    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6657    0.7187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8782    0.0187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0934    0.7203    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3279    0.0051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0972    2.1350    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.5054    0.7321    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3496    2.8089    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8848    2.8349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5170    2.1165    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.7177    0.0322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3496    4.2089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7294    2.8165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9350    0.7350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7 11  2  0  0  0  0
  9 12  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21 20  1  6  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  1  0  0  0
 24 27  1  0  0  0  0
 24 28  1  6  0  0  0
 25 29  1  6  0  0  0
 25 27  1  0  0  0  0
 27 30  1  1  0  0  0
 28 31  1  0  0  0  0
M  END
>  <Mol_ID> (1,045)
2186

>  <Formula> (1,045)
C21H20O10

>  <MolWeight> (1,045)
432.3775

>  <Cat> (1,045)
S3776

>  <Name> (1,045)
Sophoricoside

>  <Synonyms> (1,045)
N/A

>  <Target> (1,045)
Immunology & Inflammation related

>  <CAS> (1,045)
152-95-4

>  <URL> (1,045)
http://selleckchem.com/products/sophoricoside.html

$$$$
S4836 Nilutamide.cdx
csChFnd80/03062013462D

 22 23  0  0  0  0  0  0  0  0999 V2000
    3.6535    2.5478    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0535    2.5478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7640    1.3445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7777    3.7425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7558    3.7617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7579    1.3193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3916    1.8759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1544    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3646    3.2333    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1860    5.0816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1760    3.7314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1565    1.3110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0592    0.5159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8502    2.5044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8760    4.9438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2502    2.5044    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    8.5761    6.1564    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.6734    5.6381    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.0983    4.2381    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.9526    1.2878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9478    3.7127    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  2  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7  9  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 12 15  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 21  2  0  0  0  0
 17 22  1  0  0  0  0
M  END
>  <Mol_ID> (1,046)
2192

>  <Formula> (1,046)
C12H10F3N3O4

>  <MolWeight> (1,046)
317.2207096

>  <Cat> (1,046)
S4836

>  <Name> (1,046)
Nilutamide

>  <Synonyms> (1,046)
RU23908

>  <Target> (1,046)
Androgen Receptor

>  <CAS> (1,046)
63612-50-0

>  <URL> (1,046)
http://selleckchem.com/products/nilutamide.html

$$$$
S4837 Ibudilast.cdx
csChFnd80/03062013462D

 17 18  0  0  0  0  0  0  0  0999 V2000
    3.7716    2.5480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4504    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5906    1.4323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1928    3.8692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4504    0.7077    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2234    2.8075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7784    0.2933    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0027    1.4323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4904    4.1254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3570    5.0724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2402    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6904    2.6458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7072    0.2225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9388    5.4466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3634    3.0334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0100    0.6909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  5  7  1  0  0  0  0
  6 12  2  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
 11 17  2  0  0  0  0
 12 17  1  0  0  0  0
M  END
>  <Mol_ID> (1,047)
2193

>  <Formula> (1,047)
C14H18N2O

>  <MolWeight> (1,047)
230.30552

>  <Cat> (1,047)
S4837

>  <Name> (1,047)
Ibudilast

>  <Synonyms> (1,047)
KC-404, AV411, MN166

>  <Target> (1,047)
PDE

>  <Form> (1,047)
free base

>  <CAS> (1,047)
50847-11-5

>  <URL> (1,047)
http://selleckchem.com/products/Ibudilast.html

$$$$
S4852 Gadopentetate Dimeglumine.cdx
csChFnd80/03062013462D

 54 53  0  0  0  0  0  0  0  0999 V2000
   16.1687    6.3350    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.3812    7.0350    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.9563    7.0350    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.1687    4.9350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5936    6.3350    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.3812    8.4350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7439    6.3350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9563    8.4350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8060    7.0350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5936    4.9350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5314    7.0350    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.0185    6.3350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3190    6.3350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0223    4.0541    0.0000 Gd  0  0  0  0  0  0  0  0  0  0  0  0
    7.1717    5.1103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4039    2.1878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0998    4.0835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6375    6.0787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9085    1.2605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5634    5.1103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5401    6.0787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1717    7.0236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9767    1.2605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4039    0.2863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6607    5.1103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.0496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9767    5.1103    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5401    2.2288    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2242    6.0787    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5401    4.1422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8793    5.1103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9767    3.1679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6082    2.2405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3216    6.0787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6607    7.0472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1717    1.3016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2242    7.9744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2398    1.3133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6082    0.3566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2219    7.9744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6902    8.9487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3087    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.5212    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.0963    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.3087    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7336    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.5212    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8839    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0963    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.9460    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7336    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6714    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.1585    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4590    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  6  0  0  0
  3  7  1  0  0  0  0
  3  8  1  6  0  0  0
  5  9  1  0  0  0  0
  5 10  1  1  0  0  0
  7 11  1  0  0  0  0
  9 12  1  0  0  0  0
 11 13  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 22  2  0  0  0  0
 19 23  1  0  0  0  0
 19 24  2  0  0  0  0
 20 25  1  0  0  0  0
 20 26  2  0  0  0  0
 21 27  1  0  0  0  0
 23 28  1  0  0  0  0
 25 29  1  0  0  0  0
 27 30  1  0  0  0  0
 27 31  1  0  0  0  0
 28 32  1  0  0  0  0
 28 33  1  0  0  0  0
 29 34  1  0  0  0  0
 29 35  1  0  0  0  0
 30 32  1  0  0  0  0
 31 34  1  0  0  0  0
 33 36  1  0  0  0  0
 35 37  1  0  0  0  0
 36 38  1  0  0  0  0
 36 39  2  0  0  0  0
 37 40  1  0  0  0  0
 37 41  2  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 42 45  1  6  0  0  0
 43 46  1  0  0  0  0
 43 47  1  6  0  0  0
 44 48  1  0  0  0  0
 44 49  1  6  0  0  0
 46 50  1  0  0  0  0
 46 51  1  1  0  0  0
 48 52  1  0  0  0  0
 50 53  1  0  0  0  0
 52 54  1  0  0  0  0
M  END
>  <Mol_ID> (1,048)
2195

>  <Formula> (1,048)
C28H54GdN5O20

>  <MolWeight> (1,048)
937.99986

>  <Cat> (1,048)
S4852

>  <Name> (1,048)
Gadopentetate Dimeglumine

>  <Synonyms> (1,048)
Gadopentetic acid dimeglumine, Gd-DTPA, Meglumine gadopentetate

>  <Target> (1,048)
Others

>  <Form> (1,048)
dimeglumine salt

>  <CAS> (1,048)
86050-77-3

>  <URL> (1,048)
http://selleckchem.com/products/gadopentetate-dimeglumine.html

$$$$
S4856 Iproniazid.cdx
csChFnd80/03062013462D

 13 13  0  0  0  0  0  0  0  0999 V2000
    1.2155    2.8336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2155    4.2336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4309    2.1185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4107    4.9319    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0202    4.9319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4309    0.7185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6093    4.2504    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2155    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8045    4.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9998    4.2706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8045    6.3321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
M  END
>  <Mol_ID> (1,049)
2196

>  <Formula> (1,049)
C9H13N3O

>  <MolWeight> (1,049)
179.21902

>  <Cat> (1,049)
S4856

>  <Name> (1,049)
Iproniazid

>  <Synonyms> (1,049)
Marsilid, Iprazid

>  <Target> (1,049)
MAO

>  <Form> (1,049)
free base

>  <CAS> (1,049)
54-92-2

>  <URL> (1,049)
http://selleckchem.com/products/Iproniazid.html

$$$$
S5006 Teprenone.cdx
csChFnd80/03062013462D

 24 23  0  0  0  0  0  0  0  0999 V2000
   10.9119    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 23  1  0  0  0  0
 20 24  2  0  0  0  0
M  END
>  <Mol_ID> (1,050)
2199

>  <Formula> (1,050)
C23H38O

>  <MolWeight> (1,050)
330.54722

>  <Cat> (1,050)
S5006

>  <Name> (1,050)
Teprenone

>  <Synonyms> (1,050)
geranylgeranylacetone, Tetraprenylacetone

>  <Target> (1,050)
Others

>  <CAS> (1,050)
6809-52-5

>  <URL> (1,050)
http://selleckchem.com/products/teprenone.html

$$$$
S5012 Octenidine Dihydrochloride.cdx
csChFnd80/03062013462D

 42 41  0  0  0  0  0  0  0  0999 V2000
   12.6204    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6204    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4079    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8328    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4079    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1955    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0452    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1955    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2577    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9830    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.4701    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7706    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6825    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7706    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8950    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5582    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1074    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5582    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3198    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3457    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5323    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3457    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7447    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1333   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9571    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1333   11.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1696    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9571    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3820    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1696    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3820    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.5945    8.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.8069    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.8069    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.0193    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.0193    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.2318    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.2318    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.4442    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.4442    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7222   25.4342    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   25.4342    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 27 29  2  0  0  0  0
 28 30  2  0  0  0  0
 29 31  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
M  END
>  <Mol_ID> (1,051)
2200

>  <Formula> (1,051)
C36H64Cl2N4

>  <MolWeight> (1,051)
623.82616

>  <Cat> (1,051)
S5012

>  <Name> (1,051)
Octenidine Dihydrochloride

>  <Synonyms> (1,051)
N/A

>  <Target> (1,051)
Anti-infection

>  <CAS> (1,051)
70775-75-6

>  <URL> (1,051)
http://selleckchem.com/products/octenidine-ihydrochloride.html

$$$$
S4849 Levocetirizine Dihydrochloride.cdx
csChFnd80/03062013462D

 29 29  0  0  0  0  0  0  0  0999 V2000
   22.1836    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9712    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1836    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.3960    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.7587    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5463    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3339    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1214    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.1214    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9090    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6966    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.6966    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9090    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4841    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.4841    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6966    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6966    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4841    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2717    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2717    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2717    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0593    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8468    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8468    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0593    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2717    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6344    7.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.7222   28.1035    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   28.1035    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  6  7  1  0  0  0  0
  5  6  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  8 13  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 15 20  2  0  0  0  0
 14 15  1  6  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 21 26  2  0  0  0  0
 24 27  1  0  0  0  0
 14 21  1  0  0  0  0
 14 11  1  0  0  0  0
  7  8  1  0  0  0  0
  2  5  1  0  0  0  0
M  END
>  <Mol_ID> (1,052)
2203

>  <Formula> (1,052)
C21H27Cl3N2O3

>  <MolWeight> (1,052)
461.80968

>  <Cat> (1,052)
S4849

>  <Name> (1,052)
Levocetirizine Dihydrochloride

>  <Synonyms> (1,052)
Xyzal Dihydrochloride, (-)-Cetirizine Dihydrochloride

>  <Target> (1,052)
Histamine Receptor

>  <Form> (1,052)
dihydrochloride 

>  <CAS> (1,052)
130018-87-0

>  <URL> (1,052)
http://selleckchem.com/products/levocetirizine-dihydrochloride.html

$$$$
S4953 Usnic acid.cdx
csChFnd80/03062013462D

 25 27  0  0  0  0  0  0  0  0999 V2000
    6.0222    2.1098    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6216    2.1098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0222    3.4771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2721    1.4063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6633    0.7499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6216    3.4771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4217    1.4282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8218    4.1585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2225    4.1585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4264    2.1163    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.2721    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4217    4.1585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2181    2.1071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4217    0.0217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4214    3.4793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6445    1.4130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2181    3.4798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4217    5.5650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6395    4.1825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8681    2.1195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6445    0.0130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2041    6.2680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6402    6.2685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  2  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  2  0  0  0  0
  4 10  1  0  0  0  0
  4 11  2  0  0  0  0
  6 12  1  0  0  0  0
  6  8  1  0  0  0  0
  7 13  2  0  0  0  0
  7 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 15  1  0  0  0  0
 12 17  2  0  0  0  0
 12 18  1  0  0  0  0
 13 19  1  0  0  0  0
 13 17  1  0  0  0  0
 15 20  2  0  0  0  0
 16 21  1  0  0  0  0
 16 22  2  0  0  0  0
 17 23  1  0  0  0  0
 18 24  1  0  0  0  0
 18 25  2  0  0  0  0
M  END
>  <Mol_ID> (1,053)
2216

>  <Formula> (1,053)
C18H16O7

>  <MolWeight> (1,053)
344.31544

>  <Cat> (1,053)
S4953

>  <Name> (1,053)
Usnic acid

>  <Synonyms> (1,053)
Usniacin

>  <Target> (1,053)
Others

>  <Form> (1,053)
free base

>  <CAS> (1,053)
125-46-2

>  <URL> (1,053)
http://selleckchem.com/products/usnic-acid.html

$$$$
S4832 Tolmetin.cdx
csChFnd80/03062013462D

 19 20  0  0  0  0  0  0  0  0999 V2000
    4.2409    2.1027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4533    1.4027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0943    3.5143    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9614    1.5485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6634    2.1013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4533    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7264    3.7983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1327    4.4534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0281    2.5887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8976    1.3887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6634    3.4735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1505    5.0762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0969    2.0811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8933    4.1836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7518    5.1367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0969    3.4526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.9557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1048    6.3783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3185    4.1579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7  9  2  0  0  0  0
 10 13  1  0  0  0  0
 11 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 16  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 19  1  0  0  0  0
M  END
>  <Mol_ID> (1,054)
2225

>  <Formula> (1,054)
C15H15NO3

>  <MolWeight> (1,054)
257.2845

>  <Cat> (1,054)
S4832

>  <Name> (1,054)
Tolmetin

>  <Synonyms> (1,054)
Tolectin

>  <Target> (1,054)
Immunology & Inflammation related

>  <Form> (1,054)
free base

>  <CAS> (1,054)
26171-23-3

>  <URL> (1,054)
http://selleckchem.com/products/tolmetin.html

$$$$
S4885 Taurolidine.cdx
csChFnd80/03062013462D

 17 18  0  0  0  0  0  0  0  0999 V2000
    8.6240    2.1531    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.3867    2.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6240    0.7652    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9751    1.8112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9861    3.5205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2065    2.1163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4030    0.0368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1902    0.7326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9570    0.0570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7808    0.7326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7808    2.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5682    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5845    2.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3391    0.6961    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3391    2.1000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7652    3.3659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.8112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  2  0  0  0  0
M  END
>  <Mol_ID> (1,055)
2235

>  <Formula> (1,055)
C7H16N4O4S2

>  <MolWeight> (1,055)
284.35634

>  <Cat> (1,055)
S4885

>  <Name> (1,055)
Taurolidine

>  <Synonyms> (1,055)
Taurolin, Tauroline, Tauroflex

>  <Target> (1,055)
Anti-infection

>  <Form> (1,055)
free base

>  <CAS> (1,055)
19388-87-5

>  <URL> (1,055)
http://selleckchem.com/products/taurolidine.html

$$$$
S4966 4-Methylesculetin.cdx
csChFnd80/03062013462D

 14 15  0  0  0  0  0  0  0  0999 V2000
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  7 11  1  0  0  0  0
  8 13  2  0  0  0  0
  8  9  1  0  0  0  0
 11 14  1  0  0  0  0
M  END
>  <Mol_ID> (1,056)
2254

>  <Formula> (1,056)
C10H8O4

>  <MolWeight> (1,056)
192.16812

>  <Cat> (1,056)
S4966

>  <Name> (1,056)
4-Methylesculetin

>  <Synonyms> (1,056)
N/A

>  <Target> (1,056)
Immunology & Inflammation related

>  <Form> (1,056)
free base

>  <CAS> (1,056)
529-84-0

>  <URL> (1,056)
http://selleckchem.com/products/methylesculetin.html

$$$$
S4977 Efonidipine.cdx
csChFnd80/03062013462D

 45 49  0  0  0  0  0  0  0  0999 V2000
   12.3119    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3119    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5244    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7368    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7368    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5244    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5244    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.7368    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8870    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9492    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6746    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2497    2.8000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.0373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2497    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1617    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3741    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3741    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1617    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9492    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2497    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8249    2.8000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.8249    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0377    5.5523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6746    7.0000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    8.6746    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8870    6.3000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.8249    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  8 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 14  2  0  0  0  0
 12 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 12  1  0  0  0  0
 16 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 26  1  0  0  0  0
 18 32  1  0  0  0  0
 20 33  1  0  0  0  0
 17 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 34  1  0  0  0  0
 37 40  1  0  0  0  0
 37 41  1  0  0  0  0
 28 42  1  0  0  0  0
 34 45  2  0  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
M  END
>  <Mol_ID> (1,057)
2257

>  <Formula> (1,057)
C34H38N3O7P

>  <MolWeight> (1,057)
631.655181

>  <Cat> (1,057)
S4977

>  <Name> (1,057)
Efonidipine

>  <Synonyms> (1,057)
NZ-105

>  <Target> (1,057)
Calcium Channel

>  <Form> (1,057)
free base

>  <CAS> (1,057)
111011-63-3

>  <URL> (1,057)
http://selleckchem.com/products/efonidipine.html

$$$$
S5020 Tilorone dihydrochloride.cdx
csChFnd80/03062013462D

 32 32  0  0  0  0  0  0  0  0999 V2000
   11.0894    3.5618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6853    3.5478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5365    2.2351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0148    4.6123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2756    2.2091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7334    4.5693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4129    1.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9090    1.9589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3873    4.3362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9077    1.8938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3785    4.2569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4282    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8344    3.0095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9467    2.9250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2069    2.7333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5946    2.6133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1323    3.7839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6308    3.6475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5048    3.5077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2732    3.3345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4302    4.5582    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3164    4.3612    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.8027    4.2821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9831    5.8849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9539    4.0471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7267    5.7016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7281    5.3326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9085    6.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.0707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7728    6.7251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3465   11.0407    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.9465   11.0407    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5  7  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  2  0  0  0  0
  8 13  2  0  0  0  0
  9 13  1  0  0  0  0
 10 14  2  0  0  0  0
 11 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 22 26  1  0  0  0  0
 23 27  1  0  0  0  0
 24 28  1  0  0  0  0
 25 29  1  0  0  0  0
 26 30  1  0  0  0  0
M  END
>  <Mol_ID> (1,058)
2263

>  <Formula> (1,058)
C25H36Cl2N2O3

>  <MolWeight> (1,058)
483.47094

>  <Cat> (1,058)
S5020

>  <Name> (1,058)
Tilorone dihydrochloride

>  <Synonyms> (1,058)
N/A

>  <Target> (1,058)
Anti-infection

>  <Form> (1,058)
dihydrochloride 

>  <CAS> (1,058)
27591-69-1

>  <URL> (1,058)
http://selleckchem.com/products/tilorone-dihydrochloride.html

$$$$
QUTENZA (capsaicin).cdx
csChFnd80/03062013462D

 22 22  0  0  0  0  0  0  0  0999 V2000
    2.4291    3.5024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8624    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8624    3.5024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    4.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    4.2024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0748    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2915    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5039    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7164    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9288    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1412    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3537    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5661    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7785    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9910    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2034    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9910    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5039    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 12 22  2  0  0  0  0
M  END
>  <Mol_ID> (1,059)
2264

>  <Formula> (1,059)
C18H27NO3

>  <MolWeight> (1,059)
305.41188

>  <Cat> (1,059)
S1990

>  <Name> (1,059)
Capsaicin

>  <Synonyms> (1,059)
Qutenza, Vanilloid

>  <Target> (1,059)
Others

>  <CAS> (1,059)
404-86-4

>  <URL> (1,059)
http://www.selleckchem.com/products/Capsaicin(Qutenza).html

$$$$
Sodium valproate.cdx
csChFnd80/03062013462D

 11 10  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  2  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  6  7  1  0  0  0  0
M  END
>  <Mol_ID> (1,060)
2271

>  <Formula> (1,060)
C8H15NaO2

>  <MolWeight> (1,060)
166.19327

>  <Cat> (1,060)
S1168

>  <Name> (1,060)
Valproic acid sodium salt (Sodium valproate)

>  <Synonyms> (1,060)
N/A 

>  <Target> (1,060)
GABA Receptor, HDAC

>  <CAS> (1,060)
1069-66-5, 99-66-1 (FREE BASE)

>  <URL> (1,060)
http://www.selleckchem.com/products/Sodium-valproate.html

$$$$
GW 5074.cdx
csChFnd80/03062013462D

 21 23  0  0  0  0  0  0  0  0999 V2000
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1826    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7976    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    5.3957    3.8595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7604    4.1495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1930    5.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5624    5.7721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4992    4.7317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0665    3.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6971    3.1091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8638    5.0218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0001    2.3634    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    8.9935    7.0990    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  3  1  0  0  0  0
  8 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 12  2  0  0  0  0
 12 13  1  4  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 15 21  1  0  0  0  0
M  END
>  <Mol_ID> (1,061)
2283

>  <Formula> (1,061)
C15H8Br2INO2

>  <MolWeight> (1,061)
520.94199

>  <Cat> (1,061)
S2872

>  <Name> (1,061)
GW5074

>  <Synonyms> (1,061)
N/A

>  <Target> (1,061)
Raf

>  <Form> (1,061)
free base

>  <CAS> (1,061)
220904-83-6

>  <URL> (1,061)
http://selleckchem.com/products/gw5074.html

$$$$
Isotretinoin.cdx
csChFnd80/03062013462D

 22 22  0  0  0  0  0  0  0  0999 V2000
   12.1461    0.7438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1457    2.1438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9294    2.8456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7080    2.1400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9376    0.0456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4833    2.8467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2845    2.1542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0578    2.8620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8312    2.1534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6332    2.8446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4063    2.1359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3624    0.0419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9291    4.2350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0575    4.2453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4066    0.7094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2035    0.0144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0003    0.7086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2140    2.8070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6361    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1133    3.8779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3163    3.8751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  5  1  2  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  1 12  1  0  0  0  0
  3 13  1  0  0  0  0
  8 14  1  0  0  0  0
 11 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 11  1  0  0  0  0
 15 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
M  END
>  <Mol_ID> (1,062)
2284

>  <Formula> (1,062)
C20H28O2

>  <MolWeight> (1,062)
300.43512

>  <Cat> (1,062)
S1379

>  <Name> (1,062)
Isotretinoin 

>  <Synonyms> (1,062)
13-cis retinoic acid

>  <Target> (1,062)
hydroxylase

>  <Form> (1,062)
free base

>  <CAS> (1,062)
4759-48-2

>  <URL> (1,062)
http://www.selleckchem.com/products/Isotretinoin.html

$$$$
Ulipristal acetate.cdx
csChFnd80/03062013462D

 37 41  0  0  0  0  0  0  0  0999 V2000
    6.0622    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8185    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6414    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8185    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2512    5.9641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1708    4.9950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6334    1.4077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3144    7.0045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6206    6.2552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1608    4.0050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5131    4.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7984    2.6527    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  1 10  1  1  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
  2 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19  3  1  0  0  0  0
 16 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 17  2  0  0  0  0
 22 24  2  0  0  0  0
 13 25  1  0  0  0  0
 25 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  6  0  0  0
  5 29  1  1  0  0  0
  3 30  1  1  0  0  0
  4 31  1  6  0  0  0
 27 32  2  0  0  0  0
 27 33  1  0  0  0  0
 28 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
 25 37  1  0  0  0  0
M  END
>  <Mol_ID> (1,063)
2285

>  <Formula> (1,063)
C30H37NO4

>  <MolWeight> (1,063)
475.61908

>  <Cat> (1,063)
S3081

>  <Name> (1,063)
Ulipristal acetate

>  <Synonyms> (1,063)
CDB-2914

>  <Target> (1,063)
Estrogen/progestogen Receptor

>  <CAS> (1,063)
126784-99-4

>  <URL> (1,063)
http://selleckchem.com/products/ulipristal.html

$$$$
SNS-314 Mesylate.cdx
csChFnd80/03062013462D

 33 35  0  0  0  0  0  0  0  0999 V2000
    2.1148    5.3083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1148    3.9083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3272    3.2083    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5397    3.9083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5397    5.3083    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3272    6.0083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7625    5.6707    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.4965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8810    3.4085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3272    7.4035    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5355    8.1010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7437    7.4035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9519    8.1010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2309    7.5316    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.1677    8.5720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4677    9.7845    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0982    9.4934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5552    8.4262    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1226    7.1517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5101    7.0058    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3026    6.0230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3560    8.1153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7446    7.9369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5934    9.0502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0536   10.3420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6650   10.5204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8162    9.4071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9771    8.8724    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.7283    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1283    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.1283    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1283    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5283    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  2  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 13  2  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 22  1  0  0  0  0
 24 28  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  2  0  0  0  0
 30 33  1  0  0  0  0
M  END
>  <Mol_ID> (1,064)
2288

>  <Formula> (1,064)
C19H19ClN6O4S3

>  <MolWeight> (1,064)
527.03996

>  <Cat> (1,064)
S1154

>  <Name> (1,064)
SNS-314 Mesylate

>  <Synonyms> (1,064)
N/A

>  <Target> (1,064)
Aurora Kinase

>  <Form> (1,064)
Mesylate

>  <CAS> (1,064)
1146618-41-8

>  <URL> (1,064)
http://www.selleckchem.com/products/SNS-314.html

$$$$
S4722 (+)-Catechin.cdx
csChFnd80/03062013462D

 21 23  0  0  0  0  0  0  0  0999 V2000
    6.0622    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  6  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 12  1  0  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 11 14  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  2  0  0  0  0
 14 18  1  0  0  0  0
 16 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 19  1  0  0  0  0
M  END
>  <Mol_ID> (1,065)
2291

>  <Formula> (1,065)
C15H14O6

>  <MolWeight> (1,065)
290.26806

>  <Cat> (1,065)
S4722

>  <Name> (1,065)
(+)-Catechin

>  <Synonyms> (1,065)
Cianidanol, Catechinic acid, Catechuic acid

>  <Target> (1,065)
Others

>  <Form> (1,065)
Free Base

>  <CAS> (1,065)
154-23-4

>  <URL> (1,065)
http://www.selleckchem.com/products/catechin.html

$$$$
S3810 Scutellarin.cdx
csChFnd80/03062013462D

 33 36  0  0  0  0  0  0  0  0999 V2000
    8.5054    4.1605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5054    2.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7095    4.8613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2886    4.8613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7095    2.0260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2886    2.0260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9329    4.1605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7095    6.2883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0844    4.1605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2886    6.2372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9329    2.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0844    2.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8613    4.8613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1497    2.0771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8613    2.1280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3538    2.8161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1497    0.6945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6314    2.7969    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.5771    2.0771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3538    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6314    4.2112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4720    2.0961    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5771    0.6945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4211    4.8930    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2423    2.7969    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4401    0.7135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7749    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2423    4.2112    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4211    6.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0509    2.0961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6124    7.0081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2423    7.0273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 11  2  0  0  0  0
  9 13  1  0  0  0  0
  9 12  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 18 15  1  1  0  0  0
 16 19  1  0  0  0  0
 17 20  2  0  0  0  0
 18 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  2  0  0  0  0
 20 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 22 26  1  6  0  0  0
 23 27  1  0  0  0  0
 24 28  1  0  0  0  0
 24 29  1  1  0  0  0
 25 30  1  1  0  0  0
 25 28  1  0  0  0  0
 28 31  1  6  0  0  0
 29 32  1  0  0  0  0
 29 33  2  0  0  0  0
M  END
>  <Mol_ID> (1,066)
2292

>  <Formula> (1,066)
C21H18O12

>  <MolWeight> (1,066)
462.36042

>  <Cat> (1,066)
S3810

>  <Name> (1,066)
Scutellarin

>  <Synonyms> (1,066)
Breviscapine, Breviscapin, Scutellarein-7-glucuronide

>  <Target> (1,066)
Others

>  <Form> (1,066)
free base

>  <CAS> (1,066)
27740-01-8

>  <URL> (1,066)
http://www.selleckchem.com/products/scutellarin.html

$$$$
untitled.cdx
csChFnd80/03062013462D

 34 37  0  0  0  0  0  0  0  0999 V2000
    8.4660    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    2.0976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    4.1976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    6.2927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7364    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7364    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    9.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9446    9.0879    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.9446    6.2927    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.8951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    6.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    6.9879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 15 18  1  0  0  0  0
 14 19  1  0  0  0  0
  1 20  1  0  0  0  0
  2 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 20 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 27 29  2  0  0  0  0
 25 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 25  1  0  0  0  0
M  END
>  <Mol_ID> (1,067)
2293

>  <Formula> (1,067)
C24H25ClFN5O3

>  <MolWeight> (1,067)
485.9384032

>  <Cat> (1,067)
S1019

>  <Name> (1,067)
CI-1033 (Canertinib)

>  <Synonyms> (1,067)
PD-183805 

>  <Target> (1,067)
EGFR, HER2

>  <Form> (1,067)
Free Base

>  <CAS> (1,067)
267243-28-7

>  <URL> (1,067)
http://www.selleckchem.com/products/CI-1033(Canertinib).html

$$$$
untitled.cdx
csChFnd80/03062013462D

 41 45  0  0  0  0  0  0  0  0999 V2000
    8.4660    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    6.2976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    6.9976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    6.2976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    0.7024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    0.0049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7364    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7364    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9446    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1529    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9446    0.7073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3611    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3611    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5735    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7860    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7860    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5735    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9942    0.0049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.2024    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4106    0.0049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2024    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  6  1  0  0  0  0
  3 11  1  0  0  0  0
 11 12  1  0  0  0  0
  7 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 13  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 22  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
  2 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 36  1  0  0  0  0
M  END
>  <Mol_ID> (1,068)
2295

>  <Formula> (1,068)
C31H42N6O4

>  <MolWeight> (1,068)
562.70298

>  <Cat> (1,068)
S1043

>  <Name> (1,068)
Tandutinib (MLN518)

>  <Synonyms> (1,068)
CT53518

>  <Target> (1,068)
Flt

>  <Form> (1,068)
Free Base

>  <CAS> (1,068)
387867-13-2

>  <URL> (1,068)
http://www.selleckchem.com/products/Tandutinib-(MLN518).html

$$$$
untitled.cdx
csChFnd80/03062013462D

 30 33  0  0  0  0  0  0  0  0999 V2000
    9.6827    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    4.8927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    6.9927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    6.9903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    9.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    8.3903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.0879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5282    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5282    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    0.0024    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.7364    0.0024    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  2  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 15  1  0  0  0  0
 18 21  1  0  0  0  0
  3 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
 24 29  1  0  0  0  0
 26 30  1  0  0  0  0
M  END
>  <Mol_ID> (1,069)
2296

>  <Formula> (1,069)
C22H24BrFN4O2

>  <MolWeight> (1,069)
475.3539632

>  <Cat> (1,069)
S1046

>  <Name> (1,069)
Vandetanib (ZD6474)

>  <Synonyms> (1,069)
N/A

>  <Target> (1,069)
VEGFR

>  <Form> (1,069)
Free Base

>  <CAS> (1,069)
443913-73-3

>  <URL> (1,069)
http://www.selleckchem.com/products/Vandetanib.html

$$$$
untitled.cdx
csChFnd80/03062013462D

 27 26  0  0  0  0  0  0  0  0999 V2000
   23.5990    4.5249    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   22.8990    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4990    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8114    3.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3865    5.2249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2990    5.7373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7990    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    2.1000    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
   17.9990    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    3.5000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   19.3990    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  1  2  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 11 12  1  0  0  0  0
  8 11  1  0  0  0  0
  7  8  1  0  0  0  0
  3  7  1  0  0  0  0
M  END
>  <Mol_ID> (1,070)
2300

>  <Formula> (1,070)
C21H46NO4P

>  <MolWeight> (1,070)
407.568001

>  <Cat> (1,070)
S3056

>  <Name> (1,070)
Miltefosine (Hexadecylphosphocholine)

>  <Synonyms> (1,070)
N/A

>  <Target> (1,070)
Akt

>  <Form> (1,070)
Free Base

>  <CAS> (1,070)
58066-85-6

>  <URL> (1,070)
http://www.selleckchem.com/products/miltefosine-hexadecylphosphocholine.html

$$$$
L-NAME HCl.cdx
csChFnd80/03062013462D

 17 15  0  0  0  0  0  0  0  0999 V2000
    1.2124    3.1850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.0850    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.4850    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    3.1850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.4850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.1850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.4850    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.5850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    3.1850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.5850    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.2850    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    9.6995    6.6850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.5850    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.6995    2.4850    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2274    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  6  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  1  8  2  0  0  0  0
  1  9  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 11 12  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  2  0  0  0  0
  7 10  1  0  0  0  0
  9 16  1  0  0  0  0
M  END
>  <Mol_ID> (1,071)
2301

>  <Formula> (1,071)
C7H16ClN5O4

>  <MolWeight> (1,071)
269.68604

>  <Cat> (1,071)
S2877

>  <Name> (1,071)
L-NAME HCl

>  <Synonyms> (1,071)
N/A

>  <Target> (1,071)
NOS

>  <Form> (1,071)
Hydrochloride

>  <CAS> (1,071)
51298-62-5

>  <URL> (1,071)
http://www.selleckchem.com/products/l-name-hcl.html

$$$$
Alogliptin(SYR-322).cdx
csChFnd80/03062013462D

 25 27  0  0  0  0  0  0  0  0999 V2000
    7.2746    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.7000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    8.3976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  2  7  2  0  0  0  0
  1  8  3  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 10 15  1  0  0  0  0
 12 16  2  0  0  0  0
 10 17  2  0  0  0  0
 11 18  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 19 24  1  0  0  0  0
 14 19  1  0  0  0  0
  9 15  1  0  0  0  0
  3  9  1  0  0  0  0
 23 25  1  1  0  0  0
M  END
>  <Mol_ID> (1,072)
2303

>  <Formula> (1,072)
C18H21N5O2

>  <MolWeight> (1,072)
339.39164

>  <Cat> (1,072)
S5365

>  <Name> (1,072)
Alogliptin

>  <CAS> (1,072)
850649-61-5

$$$$
NU7026.cdx
csChFnd80/03062013462D

 21 24  0  0  0  0  0  0  0  0999 V2000
    4.8637    4.8943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6473    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6478    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0788    4.1885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8625    2.0942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0782    2.7885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8643    6.2946    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4315    2.1057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8618    0.6942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2804    2.0902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4310    0.7058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6462    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8648    9.0856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6560    6.9922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0724    6.9921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2163    2.8115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6560    8.3877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0738    8.3876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2281    0.0040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0007    2.1173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  1  2  0  0  0  0
  7  1  1  0  0  0  0
  2  3  1  0  0  0  0
  5  2  2  0  0  0  0
  8  2  1  0  0  0  0
  6  4  1  0  0  0  0
  9  5  1  0  0  0  0
  6  5  1  0  0  0  0
 10  6  2  0  0  0  0
 14  7  1  0  0  0  0
 15  7  1  0  0  0  0
 11  8  2  0  0  0  0
 16  8  1  0  0  0  0
 12  9  2  0  0  0  0
 12 11  1  0  0  0  0
 19 11  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
 17 14  1  0  0  0  0
 18 15  1  0  0  0  0
 20 16  2  0  0  0  0
 21 19  2  0  0  0  0
 21 20  1  0  0  0  0
M  END
>  <Mol_ID> (1,073)
2305

>  <Formula> (1,073)
C17H15NO3

>  <MolWeight> (1,073)
281.3059

>  <Cat> (1,073)
S2893

>  <Name> (1,073)
NU7026

>  <Synonyms> (1,073)
N/A

>  <Target> (1,073)
DNA-PK

>  <Form> (1,073)
Free Base

>  <CAS> (1,073)
154447-35-5

>  <URL> (1,073)
http://www.selleckchem.com/products/nu7026.html

$$$$
Mozavaptan.cdx
csChFnd80/03062013462D

 32 35  0  0  0  0  0  0  0  0999 V2000
    2.4019    7.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4019    8.6375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5858    6.3541    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2010    6.5008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5520    9.5114    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.2010    9.3818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5858    4.9051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9334    6.6810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9334    9.1169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3040   10.8419    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.6037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8374    4.2118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4019    4.2454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5253    7.9498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0072   11.3043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3414   11.7497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0554    4.9051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8374    2.7964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2732    4.2118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0554    2.1087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2732    2.7964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4571    2.1087    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6751    2.7964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8928    2.0578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6751    4.2118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0599    2.7964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8928    0.7217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2609    2.0578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0599    4.1609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0599    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2609    0.7217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7 14  2  0  0  0  0
  8 15  1  0  0  0  0
  9 12  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 13 18  2  0  0  0  0
 13 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  2  0  0  0  0
 25 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 28 31  2  0  0  0  0
 29 32  2  0  0  0  0
 31 32  1  0  0  0  0
M  END
>  <Mol_ID> (1,074)
2308

>  <Formula> (1,074)
C27H29N3O2

>  <MolWeight> (1,074)
427.53806

>  <Cat> (1,074)
S2920

>  <Name> (1,074)
Mozavaptan

>  <Synonyms> (1,074)
N/A

>  <Target> (1,074)
Others

>  <Form> (1,074)
Free Base

>  <CAS> (1,074)
137975-06-5

>  <URL> (1,074)
http://www.selleckchem.com/products/mozavaptan.html

$$$$
DEPEN (penicillamine).cdx
csChFnd80/03062013462D

  9  8  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.3976    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6415    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5142    3.3167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9191    3.3167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  9  1  6  0  0  0
M  END
>  <Mol_ID> (1,075)
2310

>  <Formula> (1,075)
C5H11NO2S

>  <MolWeight> (1,075)
149.21134

>  <Cat> (1,075)
S1853

>  <Name> (1,075)
Penicillamine (Cuprimine)

>  <Synonyms> (1,075)
Depen, Distamine, D-Mercaptovaline, D-Penamine, Kuprenil

>  <Target> (1,075)
Others

>  <Form> (1,075)
Free Base

>  <CAS> (1,075)
52-67-5

>  <URL> (1,075)
http://www.selleckchem.com/products/Penicillamine(Cuprimine).html

$$$$
Sarafloxacin hydrochloride.cdx
csChFnd80/03062013462D

 29 31  0  0  0  0  0  0  0  0999 V2000
    2.4165    8.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    6.8688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    6.1688    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.8688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    8.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    8.9688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    6.1688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    6.8688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    8.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    8.9688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    6.1712    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.7712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    4.0712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    4.7712    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    6.1712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    6.8712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    8.9663    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289   10.3639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    8.9663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082   10.3615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.7736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    4.0736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.6736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    1.9736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.6736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.0736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.5785    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.6970    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 11  1  0  0  0  0
  9 17  1  0  0  0  0
  6 18  2  0  0  0  0
  1 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
  3 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 22  1  0  0  0  0
 25 28  1  0  0  0  0
M  END
>  <Mol_ID> (1,076)
2311

>  <Formula> (1,076)
C20H18ClF2N3O3

>  <MolWeight> (1,076)
421.8250264

>  <Cat> (1,076)
S1977

>  <Name> (1,076)
Sarafloxacin HCl

>  <Synonyms> (1,076)
N/A

>  <Target> (1,076)
Antifection

>  <Form> (1,076)
Hydrochloride

>  <CAS> (1,076)
91296-87-6

>  <URL> (1,076)
http://www.selleckchem.com/products/sarafloxacin-hydrochloride.html

$$$$
pim inhibitor I(SMI-4a).cdx
csChFnd80/03062013462D

 18 19  0  0  0  0  0  0  0  0999 V2000
    2.4641    2.6922    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326    3.1249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326    4.5249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4641    4.9575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2870    3.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8967    6.2890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6870    3.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3870    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7870    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4870    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7870    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3870    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6870    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8870    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8870    2.8000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.2870    1.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.8870    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  2  0  0  0  0
  4  7  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  9 14  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 11 15  1  0  0  0  0
  5  8  2  0  0  0  0
M  END
>  <Mol_ID> (1,077)
2320

>  <Formula> (1,077)
C11H6F3NO2S

>  <MolWeight> (1,077)
273.2310496

>  <Cat> (1,077)
S8005

>  <Name> (1,077)
SMI-4a

>  <Synonyms> (1,077)
N/A

>  <Target> (1,077)
Pim

>  <Form> (1,077)
Free Base

>  <CAS> (1,077)
438190-29-5

>  <URL> (1,077)
http://www.selleckchem.com/products/smi-4a.html

$$$$
VE-821.cdx
csChFnd80/03062013462D

 26 28  0  0  0  0  0  0  0  0999 V2000
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.4244    0.8876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8244    3.3124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  3  6  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  1  7  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 10 15  2  0  0  0  0
  9 10  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 16 21  2  0  0  0  0
 22 23  2  0  0  0  0
 22 24  2  0  0  0  0
 22 25  1  0  0  0  0
 19 22  1  0  0  0  0
  6 16  1  0  0  0  0
  2 26  1  0  0  0  0
M  END
>  <Mol_ID> (1,078)
2321

>  <Formula> (1,078)
C18H16N4O3S

>  <MolWeight> (1,078)
368.40964

>  <Cat> (1,078)
S8007

>  <Name> (1,078)
VE-821

>  <Synonyms> (1,078)
N/A

>  <Target> (1,078)
ATM/ATR

>  <Form> (1,078)
Free Base

>  <CAS> (1,078)
1232410-49-9

>  <URL> (1,078)
http://www.selleckchem.com/products/ve-821.html

$$$$
GSK2636771.cdx
csChFnd80/03062013462D

 31 34  0  0  0  0  0  0  0  0999 V2000
    3.6458    9.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    7.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8624    7.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0791    7.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0791    9.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8624    9.9097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4152    7.3683    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2409    8.5048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4152    9.6414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6409    8.5048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8478    6.0368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8579    5.0468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5056    5.4092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5156    4.4192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8780    3.0669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2303    2.7046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2202    3.6945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5725    3.3322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5926    1.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2403    0.9899    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.9449    1.7146    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.9549    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    7.1024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8624   11.3097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6500   12.0097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0748   12.0097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    7.8048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    4.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    5.6975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  8 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 17 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
  2 23  1  0  0  0  0
  6 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 23 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 23  1  0  0  0  0
M  END
>  <Mol_ID> (1,079)
2324

>  <Formula> (1,079)
C22H22F3N3O3

>  <MolWeight> (1,079)
433.4235896

>  <Cat> (1,079)
S8002

>  <Name> (1,079)
GSK2636771

>  <Synonyms> (1,079)
N/A

>  <Target> (1,079)
PI3K

>  <Form> (1,079)
Free Base

>  <CAS> (1,079)
1372540-25-4

>  <URL> (1,079)
http://www.selleckchem.com/products/gsk2636771.html

$$$$
ACY-1215.cdx
csChFnd80/03062013462D

 32 34  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    7.6854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    8.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    7.6854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.0927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.1927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    2.0927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5156    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7238    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9320    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1403    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3485    2.0927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.5609    1.3927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1403    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  8  1  0  0  0  0
  9 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19  9  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 32  2  0  0  0  0
 30 31  1  0  0  0  0
M  END
>  <Mol_ID> (1,080)
2325

>  <Formula> (1,080)
C24H27N5O3

>  <MolWeight> (1,080)
433.50288

>  <Cat> (1,080)
S8001

>  <Name> (1,080)
ACY-1215

>  <Synonyms> (1,080)
N/A

>  <Target> (1,080)
HDAC

>  <Form> (1,080)
Free Base

>  <CAS> (1,080)
1316214-52-4

>  <URL> (1,080)
http://www.selleckchem.com/products/rocilinostat-acy-1215.html

$$$$
PQ 401.cdx
csChFnd80/03062013462D

 24 26  0  0  0  0  0  0  0  0999 V2000
    6.0588    4.1953    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8505    4.8929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8505    6.2880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6423    4.1953    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6363    0.0002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8492    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8517    2.0984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6423    2.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4269    2.1019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2154    2.8036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0020    2.1054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2114    0.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0575    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2670    4.8929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4794    4.1929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6919    4.8929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6919    6.2929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4794    6.9929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2670    6.2929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4794    8.3880    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.4794    2.7977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6877    2.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  5 14  2  0  0  0  0
  9 14  1  0  0  0  0
  6 15  1  0  0  0  0
  4  8  1  0  0  0  0
  1 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
 20 22  1  0  0  0  0
 17 23  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (1,081)
2326

>  <Formula> (1,081)
C18H16ClN3O2

>  <MolWeight> (1,081)
341.79154

>  <Cat> (1,081)
S8003

>  <Name> (1,081)
PQ 401

>  <Synonyms> (1,081)
N/A

>  <Target> (1,081)
IGF-1R

>  <Form> (1,081)
Free Base

>  <CAS> (1,081)
196868-63-0

>  <URL> (1,081)
http://www.selleckchem.com/products/pq-401.html

$$$$
Tenovin-1.cdx
csChFnd80/03062013462D

 26 27  0  0  0  0  0  0  0  0999 V2000
    2.4291    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8624    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8624    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0748    4.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2873    3.5049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4997    4.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7121    3.5049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9246    4.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0748    5.6049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4997    5.6049    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.1412    3.5024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3579    4.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3579    5.6097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1412    6.3122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9246    5.6097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5703    6.3097    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7828    5.6097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9952    6.3097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7828    4.2098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  5 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 11 16  2  0  0  0  0
 13 17  2  0  0  0  0
 15 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 15  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
M  END
>  <Mol_ID> (1,082)
2327

>  <Formula> (1,082)
C20H23N3O2S

>  <MolWeight> (1,082)
369.48052

>  <Cat> (1,082)
S8000

>  <Name> (1,082)
Tenovin-1

>  <Synonyms> (1,082)
N/A

>  <Target> (1,082)
p53

>  <Form> (1,082)
Free Base

>  <CAS> (1,082)
380315-80-0

>  <URL> (1,082)
http://www.selleckchem.com/products/tenovin-1.html

$$$$
AG 18.cdx
csChFnd80/03062013462D

 14 14  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 10  1  0  0  0  0
  8 12  3  0  0  0  0
  9 13  3  0  0  0  0
 10 14  1  0  0  0  0
M  END
>  <Mol_ID> (1,083)
2328

>  <Formula> (1,083)
C10H6N2O2

>  <MolWeight> (1,083)
186.16684

>  <Cat> (1,083)
S8009

>  <Name> (1,083)
AG 18 (Tyrphostin 23)

>  <Synonyms> (1,083)
RG-50810

>  <Target> (1,083)
EGFR

>  <Form> (1,083)
Free Base

>  <CAS> (1,083)
118409-57-7

>  <URL> (1,083)
http://www.selleckchem.com/products/ag-18-tyrphostin-23.html

$$$$

csChFnd80/03062013462D

 37 40  0  0  0  0  0  0  0  0999 V2000
    8.2594    6.0622    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8594    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1594    7.2746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1594    4.8497    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6050    5.5497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9365    5.9824    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7594    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9365    3.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6050    4.1497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9555    1.9473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326    3.0800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3097    4.2126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    1.1244    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.0881    2.7702    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7784    0.8147    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.9594    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3594    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0594    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3594    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9594    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2594    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4594    3.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5594    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1594    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4594    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1594    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5594    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2594    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6594    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3594    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6594    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2594    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7594    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4594    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3594    4.8497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7594    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  5  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
  9 11  1  0  0  0  0
  4  7  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 17 22  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 24 33  2  0  0  0  0
 28 33  1  0  0  0  0
 23 27  1  0  0  0  0
 34 35  1  0  0  0  0
 31 34  1  0  0  0  0
 36 37  1  0  0  0  0
 30 36  1  0  0  0  0
 19 23  1  0  0  0  0
  1 17  1  0  0  0  0
M  END
>  <Mol_ID> (1,084)
2329

>  <Formula> (1,084)
C24H22F3N5O5

>  <MolWeight> (1,084)
517.4571896

>  <Cat> (1,084)
S8015

>  <Name> (1,084)
CEP-32496

>  <Synonyms> (1,084)
N/A

>  <Target> (1,084)
Raf

>  <Form> (1,084)
Free Base

>  <CAS> (1,084)
1188910-76-0

>  <URL> (1,084)
http://www.selleckchem.com/products/cep-32496.html

$$$$
AP26113.cdx
csChFnd80/03062013462D

 36 39  0  0  0  0  0  0  0  0999 V2000
   10.9119    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    2.8000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   16.2741    4.0124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6741    1.5876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    7.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  1  7  1  0  0  0  0
  3  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  9 14  2  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 10 15  1  0  0  0  0
  8  9  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 19 24  2  0  0  0  0
 20 25  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 26 31  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 29 32  1  0  0  0  0
 22 26  1  0  0  0  0
  7 19  1  0  0  0  0
  4 35  1  0  0  0  0
 25 36  1  0  0  0  0
M  END
>  <Mol_ID> (1,085)
2333

>  <Formula> (1,085)
C26H34ClN6O2P

>  <MolWeight> (1,085)
529.013921

>  <Cat> (1,085)
S7000

>  <Name> (1,085)
AP26113

>  <Synonyms> (1,085)
N/A

>  <Target> (1,085)
ALK

>  <Form> (1,085)
Free Base

>  <CAS> (1,085)
1197958-12-5

>  <URL> (1,085)
http://www.selleckchem.com/products/ap26113.html

$$$$
GW 0742.cdx
csChFnd80/03062013462D

 31 33  0  0  0  0  0  0  0  0999 V2000
    7.8097    7.4493    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9999    6.3040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8188    5.1809    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.1466    5.6098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8122    6.2915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    6.2915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1466    7.0155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5068    5.0886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5999    6.3040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5061    7.4933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8982    5.0886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0664    4.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2771    4.7853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3306    1.3828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8473    2.6425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9355    1.7617    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9016    7.5135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5841    5.2871    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.9779    4.9074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1118    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2915    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    4.8765    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    7.6765    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.5401    2.1407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6721    4.4060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2424    2.2636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8012    3.8666    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   19.6375    1.8848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4525    3.0218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2805    7.8380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3733    4.5275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  7  1  1  0  0  0  0
  3  2  1  0  0  0  0
  9  2  1  0  0  0  0
  3  4  1  0  0  0  0
  4  7  2  0  0  0  0
 13  4  1  0  0  0  0
  5 10  2  0  0  0  0
  6  5  1  0  0  0  0
  5  8  1  0  0  0  0
 21  6  1  0  0  0  0
 22  6  1  0  0  0  0
 23  6  1  0  0  0  0
 30  7  1  0  0  0  0
  8 11  2  0  0  0  0
 27  8  1  0  0  0  0
 11  9  1  0  0  0  0
 17  9  2  0  0  0  0
 10 17  1  0  0  0  0
 12 19  2  0  0  0  0
 31 12  1  0  0  0  0
 12 15  1  0  0  0  0
 18 13  1  0  0  0  0
 14 26  1  0  0  0  0
 20 14  2  0  0  0  0
 28 14  1  0  0  0  0
 15 24  2  0  0  0  0
 16 15  1  0  0  0  0
 26 16  1  0  0  0  0
 25 18  1  0  0  0  0
 19 25  1  0  0  0  0
 24 29  1  0  0  0  0
 29 25  2  0  0  0  0
M  END
>  <Mol_ID> (1,086)
2335

>  <Formula> (1,086)
C21H17F4NO3S2

>  <MolWeight> (1,086)
471.4881928

>  <Cat> (1,086)
S8020

>  <Name> (1,086)
GW0742

>  <Synonyms> (1,086)
N/A

>  <Target> (1,086)
PPAR

>  <Form> (1,086)
Free Base

>  <CAS> (1,086)
317318-84-6

>  <URL> (1,086)
http://www.selleckchem.com/products/gw0742.html

$$$$
AZD5363.cdx
csChFnd80/03062013462D

 30 33  0  0  0  0  0  0  0  0999 V2000
    8.6935    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4810    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4810    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6935    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9059    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9059    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7936    8.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2724    9.3880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4148    7.8294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4810    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6935    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9059    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9059    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6935    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4810    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2374    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2374    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0603    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5149    8.9018    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9938   10.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0938   11.2898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1362    8.6587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6574    7.3431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2786    7.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3787    8.1725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8576    9.4881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2363    9.7312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.9294    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.5934    8.0725    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5710   12.6008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  4  7  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 10 15  1  0  0  0  0
 17 18  2  0  0  0  0
 16 18  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
  1 14  1  0  0  0  0
 19 20  1  6  0  0  0
 20 21  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 22 27  2  0  0  0  0
 25 28  1  0  0  0  0
 19 22  1  0  0  0  0
  9 19  1  0  0  0  0
  4 29  1  0  0  0  0
 21 30  1  0  0  0  0
M  END
>  <Mol_ID> (1,087)
2337

>  <Formula> (1,087)
C21H25ClN6O2

>  <MolWeight> (1,087)
428.9152

>  <Cat> (1,087)
S8019

>  <Name> (1,087)
AZD5363

>  <Synonyms> (1,087)
N/A

>  <Target> (1,087)
Akt

>  <Form> (1,087)
Free Base

>  <CAS> (1,087)
1143532-39-1

>  <URL> (1,087)
http://www.selleckchem.com/products/azd5363.html

$$$$
AG-1296.cdx
csChFnd80/03062013462D

 20 22  0  0  0  0  0  0  0  0999 V2000
    6.0660    2.8113    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2785    2.1113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2785    0.7135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0709    0.0163    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8647    0.7127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6453    0.0086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4402    0.7044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4402    2.0956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6450    2.7912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.0957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4896    2.8180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4844    4.2180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6943    4.9225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9093    4.2269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9144    2.8270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7046    2.1225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2201    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2202    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0155    0.6956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  1 10  2  0  0  0  0
  5 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 11 16  2  0  0  0  0
  2 11  1  0  0  0  0
 17 18  1  0  0  0  0
  8 17  1  0  0  0  0
 19 20  1  0  0  0  0
  7 19  1  0  0  0  0
M  END
>  <Mol_ID> (1,088)
2338

>  <Formula> (1,088)
C16H14N2O2

>  <MolWeight> (1,088)
266.29456

>  <Cat> (1,088)
S8024

>  <Name> (1,088)
Tyrphostin AG 1296 (AG 1296)

>  <Synonyms> (1,088)
N/A

>  <Target> (1,088)
PDGFR

>  <Form> (1,088)
Free Base

>  <CAS> (1,088)
146535-11-7

>  <URL> (1,088)
http://www.selleckchem.com/products/tyrphostin-ag-1296-ag-1296.html

$$$$
flt-3 inhibitor I(TCS 359).cdx
csChFnd80/03062013462D

 25 27  0  0  0  0  0  0  0  0999 V2000
    2.4249    4.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.7460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    2.3134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    3.4460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    4.5786    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1875    0.9865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2010    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5351    0.6254    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9744    3.4460    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6720    4.6542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9744    5.8624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5744    5.8624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8744    7.0749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5744    8.2873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9744    8.2873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6744    7.0749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0671    4.6542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8768    9.4955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4793    7.0749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7817    8.2831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4817    9.4955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  1  9  1  0  0  0  0
  2  6  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  3 10  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 15 20  2  0  0  0  0
 14 21  2  0  0  0  0
 18 22  1  0  0  0  0
 23 24  1  0  0  0  0
 17 23  1  0  0  0  0
 13 14  1  0  0  0  0
  4 13  1  0  0  0  0
 22 25  1  0  0  0  0
M  END
>  <Mol_ID> (1,089)
2339

>  <Formula> (1,089)
C18H20N2O4S

>  <MolWeight> (1,089)
360.4274

>  <Cat> (1,089)
S8023

>  <Name> (1,089)
TCS 359

>  <Synonyms> (1,089)
N/A

>  <Target> (1,089)
FLT3

>  <Form> (1,089)
Free Base

>  <CAS> (1,089)
301305-73-7

>  <URL> (1,089)
http://www.selleckchem.com/products/tcs-359.html

$$$$
Plerixafor.cdx
csChFnd80/03062013462D

 36 38  0  0  0  0  0  0  0  0999 V2000
   12.2008    4.6170    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0700    6.1884    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.8539    6.6882    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.0880   10.2369    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4685    8.0948    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6882    2.7543    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3505    4.2388    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7328    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0013    3.9190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2919    6.8464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7870    4.6316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4810    6.1325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7870    6.1310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6326    6.7974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6707    3.9871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4810    4.7338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8597    6.9708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4362    3.8749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6370    6.3182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6367    4.5676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6858   10.2156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4016    0.6748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6468    8.7815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4879    2.1069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8802   10.9302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6374    5.9676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1843    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5901    4.9189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9643    4.8782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2632    5.9299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7744    4.1862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4296    6.6608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0193    2.1489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3036    2.8396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8546    8.0882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1155    8.8209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  9  1  1  0  0  0  0
 18  1  1  0  0  0  0
 30  1  1  0  0  0  0
  2 10  1  0  0  0  0
 17  2  1  0  0  0  0
 29  2  1  0  0  0  0
  3 26  1  0  0  0  0
 35  3  1  0  0  0  0
  4 25  1  0  0  0  0
 36  4  1  0  0  0  0
  5 32  1  0  0  0  0
 23  5  1  0  0  0  0
  6 31  1  0  0  0  0
 24  6  1  0  0  0  0
  7 28  1  0  0  0  0
 34  7  1  0  0  0  0
  8 27  1  0  0  0  0
 33  8  1  0  0  0  0
 11  9  1  0  0  0  0
 10 12  1  0  0  0  0
 13 11  2  0  0  0  0
 15 11  1  0  0  0  0
 12 16  1  0  0  0  0
 14 12  2  0  0  0  0
 14 13  1  0  0  0  0
 16 15  2  0  0  0  0
 19 17  1  0  0  0  0
 20 18  1  0  0  0  0
 28 19  1  0  0  0  0
 26 20  1  0  0  0  0
 21 23  1  0  0  0  0
 25 21  1  0  0  0  0
 22 24  1  0  0  0  0
 27 22  1  0  0  0  0
 31 29  1  0  0  0  0
 32 30  1  0  0  0  0
 33 34  1  0  0  0  0
 36 35  1  0  0  0  0
M  END
>  <Mol_ID> (1,090)
2340

>  <Formula> (1,090)
C28H54N8

>  <MolWeight> (1,090)
502.78196

>  <Cat> (1,090)
S8030

>  <Name> (1,090)
Plerixafor

>  <Synonyms> (1,090)
N/A

>  <Target> (1,090)
CXCR

>  <Form> (1,090)
Free Base

>  <CAS> (1,090)
110078-46-1

>  <URL> (1,090)
http://www.selleckchem.com/products/plerixafor.html

$$$$
NSC23766.cdx
csChFnd80/03062013462D

 34 33  0  0  0  0  0  0  0  0999 V2000
   14.5492    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1870    3.5630    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.7871    3.5630    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1630    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  1 10  2  0  0  0  0
  5 10  1  0  0  0  0
  4 11  1  0  0  0  0
  7 12  1  0  0  0  0
  2 13  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 14 19  2  0  0  0  0
 18 20  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 22 26  1  0  0  0  0
 28 29  1  0  0  0  0
 27 28  1  0  0  0  0
 30 31  1  0  0  0  0
 27 30  1  0  0  0  0
 25 27  1  0  0  0  0
 21 22  1  0  0  0  0
 14 21  1  0  0  0  0
 12 16  1  0  0  0  0
M  END
>  <Mol_ID> (1,091)
2341

>  <Formula> (1,091)
C24H38Cl3N7

>  <MolWeight> (1,091)
530.96442

>  <Cat> (1,091)
S8031

>  <Name> (1,091)
NSC 23766

>  <Synonyms> (1,091)
N/A

>  <Target> (1,091)
Rac

>  <Form> (1,091)
HCl

>  <CAS> (1,091)
1177865-17-6

>  <URL> (1,091)
http://www.selleckchem.com/products/nsc-23766.html

$$$$
IPI-145.cdx
csChFnd80/03062013462D

 30 34  0  0  0  0  0  0  0  0999 V2000
    0.0000    7.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.4085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.7085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.4085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.5085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.7085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.4085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.8085    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.5085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.7085    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2746    6.4085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.5085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    8.5085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    9.9085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   10.6085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    9.9085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.9036    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.9036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.3133    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    3.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    4.3157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    3.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    2.2157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    1.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    2.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9326    0.1463    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8944    1.2790    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 14  1  0  0  0  0
  6 19  1  0  0  0  0
 10 20  2  0  0  0  0
 11 21  1  6  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 22  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 27  1  0  0  0  0
M  END
>  <Mol_ID> (1,092)
2344

>  <Formula> (1,092)
C22H17ClN6O

>  <MolWeight> (1,092)
416.86298

>  <Cat> (1,092)
S7028

>  <Name> (1,092)
Duvelisib (IPI-145, INK1197)

>  <Synonyms> (1,092)
N/A

>  <Target> (1,092)
PI3K

>  <Form> (1,092)
Free Base

>  <CAS> (1,092)
1201438-56-3

>  <URL> (1,092)
http://www.selleckchem.com/products/ipi-145-ink1197.html

$$$$
UPF-1069.cdx
csChFnd80/03062013462D

 21 23  0  0  0  0  0  0  0  0999 V2000
    0.0000    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.3927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2166    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   10.4879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  3 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 10 16  2  0  0  0  0
 14 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 14  1  0  0  0  0
M  END
>  <Mol_ID> (1,093)
2345

>  <Formula> (1,093)
C17H13NO3

>  <MolWeight> (1,093)
279.29002

>  <Cat> (1,093)
S8038

>  <Name> (1,093)
UPF 1069

>  <Synonyms> (1,093)
N/A

>  <Target> (1,093)
PARP

>  <Form> (1,093)
Free Base

>  <CAS> (1,093)
1048371-03-4

>  <URL> (1,093)
http://www.selleckchem.com/products/upf-1069.html

$$$$
Necrostatin-1.cdx
csChFnd80/03062013462D

 18 20  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1875    3.8595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5521    4.1495    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.5925    3.2128    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8050    3.9128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5139    5.2822    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1216    5.4285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4240    6.6367    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0795    3.3453    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.4474    6.3190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 11  1  0  0  0  0
 15 16  2  0  0  0  0
 13 17  2  0  0  0  0
 14 18  1  0  0  0  0
M  END
>  <Mol_ID> (1,094)
2346

>  <Formula> (1,094)
C13H13N3OS

>  <MolWeight> (1,094)
259.32682

>  <Cat> (1,094)
S8037

>  <Name> (1,094)
Necrostatin-1

>  <Synonyms> (1,094)
N/A

>  <Target> (1,094)
TNF-alpha

>  <Form> (1,094)
Free Base

>  <CAS> (1,094)
4311-88-0

>  <URL> (1,094)
http://www.selleckchem.com/products/necrostatin-1.html

$$$$
ABT-199.cdx
csChFnd80/03062013462D

 61 68  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.2903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    9.0903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331   10.4854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455   11.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455   12.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331   13.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207   12.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207   11.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331   14.6806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   15.3781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413   15.3781    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538   13.2830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620   12.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620   11.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744   10.4854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869   11.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869   12.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744   13.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0183   10.7528    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8412   11.8854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0183   13.0180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413   16.7733    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496   17.4708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331   17.4708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2037   18.1256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620   16.7708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744   17.4708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744   18.8708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620   19.5708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496   18.8708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620   20.9660    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.0496   21.6660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744   21.6660    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.6826   19.5684    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909   18.8708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909   17.4757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784   16.7757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784   15.3757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909   14.6757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033   15.3757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033   16.7757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  2  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  7  2  0  0  0  0
 13 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 17  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 25 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 33  1  0  0  0  0
 36 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 37  1  0  0  0  0
 31 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  2  0  0  0  0
 42 45  2  0  0  0  0
 43 46  2  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 50 43  1  0  0  0  0
 49 51  1  0  0  0  0
 48 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61 56  1  0  0  0  0
 51 52  2  0  0  0  0
 51 53  1  0  0  0  0
M  END
>  <Mol_ID> (1,095)
2350

>  <Formula> (1,095)
C45H50ClN7O7S

>  <MolWeight> (1,095)
868.4392

>  <Cat> (1,095)
S8048

>  <Name> (1,095)
Venetoclax (ABT-199, GDC-0199)

>  <Synonyms> (1,095)
N/A

>  <Target> (1,095)
Bcl-2

>  <Form> (1,095)
Free Base

>  <CAS> (1,095)
1257044-40-8

>  <URL> (1,095)
http://www.selleckchem.com/products/abt-199.html

$$$$
Birinapant (TL32711).cdx
csChFnd80/03062013462D

 58 63  0  0  0  0  0  0  0  0999 V2000
    0.0000   10.8175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167   11.5200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291   10.8200    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6415   11.5200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    9.4200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540   10.8200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415   12.9200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664   11.5200    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0664   12.9200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788   10.8200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540   13.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4913   11.5200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    9.4200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7747   10.9486    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7147   11.9926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0123   13.2092    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6381   12.9172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5817   14.4882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0658    9.5792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3972    9.1465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8314    7.8104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2362    7.8104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.6704    9.1465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5338    9.9723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9538    9.7179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1006   11.1151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9641   11.9409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6807   11.3695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0085    6.6778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6036    6.6778    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1695    5.3417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3060    4.5159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4426    5.3417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8860    4.7703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8758    2.5473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1592    3.1187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7392    3.3731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4602    2.8037    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.3796   11.6846    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.7741    4.9091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0652    3.5396    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1251    2.4956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8275    1.2790    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.2017    1.5711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3486    2.9682    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5610    3.6682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7734    2.9682    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.5610    5.0682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9859    3.6682    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2581    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7734    1.5682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9859    0.8682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1983    2.9682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4107    3.6682    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.1983    1.5682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.6232    2.9682    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.4107    5.0682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8356    3.6682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  6  0  0  0
  4  6  1  0  0  0  0
  4  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  1  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
 16 18  1  1  0  0  0
 14 19  1  1  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 20  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 24  1  0  0  0  0
 21 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 29  2  0  0  0  0
 31 34  1  0  0  0  0
 34 37  2  0  0  0  0
 37 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 32  1  0  0  0  0
 37 38  1  0  0  0  0
 26 39  1  0  0  0  0
 33 40  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 41  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  2  0  0  0  0
 47 49  1  0  0  0  0
 43 50  1  1  0  0  0
 47 51  1  1  0  0  0
 41 40  1  1  0  0  0
 51 52  1  0  0  0  0
 49 53  1  0  0  0  0
 53 54  1  0  0  0  0
 53 55  2  0  0  0  0
 54 56  1  0  0  0  0
 54 57  1  6  0  0  0
 56 58  1  0  0  0  0
M  END
>  <Mol_ID> (1,096)
2351

>  <Formula> (1,096)
C42H56F2N8O6

>  <MolWeight> (1,096)
806.9408464

>  <Cat> (1,096)
S7015

>  <Name> (1,096)
Birinapant (TL32711)

>  <Synonyms> (1,096)
N/A

>  <Target> (1,096)
Caspase

>  <Form> (1,096)
Free Base

>  <CAS> (1,096)
1260251-31-7

>  <URL> (1,096)
http://www.selleckchem.com/products/birinapant-tl32711.html

$$$$
IWR-1(endo-IWR 1).cdx
csChFnd80/03062013462D

 33 38  0  0  0  0  0  0  0  0999 V2000
    2.4249    3.1595    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    1.7595    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7564    1.3269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    2.4595    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    3.5921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.8595    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    3.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.0595    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1875    4.9190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1875    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9744    2.4595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6744    1.2470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0744    1.2470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7744    2.4595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0744    3.6719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6744    3.6719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1695    2.4595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8671    3.6677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8671    1.2513    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2622    1.2513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9622    0.0388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3622    0.0388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0622    1.2513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3622    2.4637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9622    2.4637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0622    3.6761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3622    4.8886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9622    4.8886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2622    3.6761    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5707    4.5470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5707    0.3720    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    2.6470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  2  1  0  0  0  0
  5 10  2  0  0  0  0
  3 11  2  0  0  0  0
  4 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 21  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 26  1  0  0  0  0
  1 31  1  1  0  0  0
  2 32  1  1  0  0  0
  6 33  1  1  0  0  0
  9 33  1  1  0  0  0
M  END
>  <Mol_ID> (1,097)
2352

>  <Formula> (1,097)
C26H21N3O3

>  <MolWeight> (1,097)
423.46324

>  <Cat> (1,097)
S7086

>  <Name> (1,097)
IWR-1-endo

>  <Synonyms> (1,097)
IWR-1

>  <Target> (1,097)
Wnt/beta-catenin

>  <Form> (1,097)
Free Base

>  <CAS> (1,097)
1127442-82-3

>  <URL> (1,097)
http://www.selleckchem.com/products/iwr-1-endo.html

$$$$
Oprozomib (ONX 0912).cdx
csChFnd80/03062013462D

 37 39  0  0  0  0  0  0  0  0999 V2000
    4.6483    3.5024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8650    4.2049    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0774    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2899    4.2049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5023    3.5049    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0774    2.1049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7147    4.2049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9272    3.5049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1396    4.2049    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.7147    5.6049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3520    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5645    4.2049    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   14.3520    2.1049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4359    4.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2235    3.5024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4359    5.6024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9693    4.2049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2669    5.4215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9400    4.0738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0298    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7024    1.8132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0766    2.1053    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.9268    2.8526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1330    0.5342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8650    5.6049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1396    5.6049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0774    6.3049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0774    7.7097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4372    6.8215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1396    8.0382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4372    9.2548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0323    9.2548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3298    8.0382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0323    6.8215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5023    2.1049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7147    1.4049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7147    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  3  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
  1 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 12  1  0  0  0  0
 15 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 15  1  0  0  0  0
 12 23  1  0  0  0  0
 21 24  1  0  0  0  0
  2 25  1  1  0  0  0
  9 26  1  1  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 29  1  0  0  0  0
  5 35  1  6  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
M  END
>  <Mol_ID> (1,098)
2353

>  <Formula> (1,098)
C25H32N4O7S

>  <MolWeight> (1,098)
532.60918

>  <Cat> (1,098)
S7049

>  <Name> (1,098)
Oprozomib (ONX 0912)

>  <Synonyms> (1,098)
N/A

>  <Target> (1,098)
Proteasome

>  <Form> (1,098)
Free Base

>  <CAS> (1,098)
935888-69-0

>  <URL> (1,098)
http://www.selleckchem.com/products/oprozomib-onx-0912.html

$$$$
VX661.cdx
csChFnd80/03062013462D

 37 41  0  0  0  0  0  0  0  0999 V2000
    4.0505   14.4266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8095   13.0420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8833   12.1364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2026   12.6135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4440   13.9989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3413   14.9068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1843   15.5296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3413   16.3132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9521   16.6797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7112   17.3232    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4552   17.9839    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2734   11.7150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5744   10.5043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5914   11.2353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3478   12.6164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1765   10.5043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2734    9.2937    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5744    8.0831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1719    8.0830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4705    6.8683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1721    5.6531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5748    5.6531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2762    6.8680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7460    4.3018    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8862    3.4947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0080    4.3194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4207    3.8573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4729    9.2936    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3730    4.7828    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0477    4.3382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.2637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6506    6.1528    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8862    2.0968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6792    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3692    0.7833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2677    2.3396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6792    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  4 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 12  1  0  0  0  0
 13 16  2  0  0  0  0
 13 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 18  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 22  1  0  0  0  0
 24 27  1  0  0  0  0
 19 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 29 32  1  6  0  0  0
 25 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 36  1  0  0  0  0
 34 37  1  0  0  0  0
M  END
>  <Mol_ID> (1,099)
2354

>  <Formula> (1,099)
C26H27F3N2O6

>  <MolWeight> (1,099)
520.4975896

>  <Cat> (1,099)
S7059

>  <Name> (1,099)
VX-661

>  <Synonyms> (1,099)
N/A

>  <Target> (1,099)
CFTR

>  <Form> (1,099)
Free Base

>  <CAS> (1,099)
1152311-62-0

>  <URL> (1,099)
http://www.selleckchem.com/products/vx-661.html

$$$$
(+)-JQ1.cdx
csChFnd80/03062013462D

 31 34  0  0  0  0  0  0  0  0999 V2000
    1.9352    9.3659    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3657    8.0846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4126    7.1451    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6212    7.8515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3320    9.2213    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2023    5.7626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1573    4.7369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5545    4.8440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3467    6.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9213    7.2634    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    7.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9343    5.1715    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1143    3.7966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5179    3.5175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1268    2.8090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1245    2.2596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2527    3.6345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5515    2.4210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2568    1.2071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6580    1.2095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3568    2.4244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6540    3.6369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3563    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.9088    8.2509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2818    7.7917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2693    8.7792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5667    6.4498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6391    8.3234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6266    9.3109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9446    7.1205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7375    7.5005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  1  1  0  0  0  0
  3  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  4  1  0  0  0  0
  2 11  1  0  0  0  0
  6 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  7  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
  8 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
 20 23  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 10 24  1  6  0  0  0
M  END
>  <Mol_ID> (1,100)
2356

>  <Formula> (1,100)
C23H25ClN4O2S

>  <MolWeight> (1,100)
456.9882

>  <Cat> (1,100)
S7110

>  <Name> (1,100)
(+)-JQ1

>  <Synonyms> (1,100)
N/A

>  <Target> (1,100)
BET

>  <Form> (1,100)
Free Base

>  <CAS> (1,100)
1268524-70-4

>  <URL> (1,100)
http://www.selleckchem.com/products/jq1.html

$$$$
GSK J4 HCL.cdx
csChFnd80/03062013462D

 32 34  0  0  0  0  0  0  0  0999 V2000
    3.9570    4.1827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1760    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3936    2.1090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6930    2.6302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0956    3.9711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2996    5.1221    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9015    5.2161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9688    2.0909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9793    0.6909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1969    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4041    0.7090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9972    6.3304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3968    6.3408    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0845    7.5645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3809    8.7646    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9726    8.7556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2846    7.5396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4796    7.5645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1881    6.3609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5886    6.3717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2795    7.5894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5705    8.7965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1737    8.7841    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2751    9.9638    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8771    9.9638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1760    8.7494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7901    8.7494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0874    7.5322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0977    9.9487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7031    7.5322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3365    3.1160    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  1  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  3  1  0  0  0  0
  6 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 14 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 18  1  0  0  0  0
 16 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
>  <Mol_ID> (1,101)
2357

>  <Formula> (1,101)
C24H28ClN5O2

>  <MolWeight> (1,101)
453.96442

>  <Cat> (1,101)
S7070

>  <Name> (1,101)
GSK J4 HCl

>  <Synonyms> (1,101)
N/A

>  <Target> (1,101)
Histone Demethylase

>  <Form> (1,101)
Hydrochloride

>  <CAS> (1,101)
1373423-53-0(free base)

>  <URL> (1,101)
http://www.selleckchem.com/products/gsk-j4-hcl.html

$$$$
STATTIC.cdx
csChFnd80/03062013462D

 14 15  0  0  0  0  0  0  0  0999 V2000
    2.4207    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1770    0.2674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9999    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1770    2.5326    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.6096    3.8072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3852    3.2302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.7976    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0976    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  2  0  0  0  0
  1 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
M  END
>  <Mol_ID> (1,102)
2358

>  <Formula> (1,102)
C8H5NO4S

>  <MolWeight> (1,102)
211.1946

>  <Cat> (1,102)
S7024

>  <Name> (1,102)
Stattic

>  <Synonyms> (1,102)
N/A

>  <Target> (1,102)
STAT

>  <Form> (1,102)
Free Base

>  <CAS> (1,102)
19983-44-9

>  <URL> (1,102)
http://www.selleckchem.com/products/stattic.html

$$$$
Tariquidar.cdx
csChFnd80/03062013462D

 48 53  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    4.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    0.0049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    0.0049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5282    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5282    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7364    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9446    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1529    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.3653    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5777    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5777    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3653    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1529    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7902    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0026    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0026    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7902    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2108    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.2108    2.1024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.4191    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4191    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 17 22  1  0  0  0  0
 22 23  1  0  0  0  0
 15 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 27  1  0  0  0  0
 30 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 35  1  0  0  0  0
 37 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 38  1  0  0  0  0
 43 45  1  0  0  0  0
 42 46  1  0  0  0  0
 45 47  1  0  0  0  0
 46 48  1  0  0  0  0
M  END
>  <Mol_ID> (1,103)
2359

>  <Formula> (1,103)
C38H38N4O6

>  <MolWeight> (1,103)
646.73152

>  <Cat> (1,103)
S8028

>  <Name> (1,103)
Tariquidar

>  <Synonyms> (1,103)
N/A

>  <Target> (1,103)
P-gp

>  <Form> (1,103)
Free Base

>  <CAS> (1,103)
206873-63-4

>  <URL> (1,103)
http://www.selleckchem.com/products/tariquidar.html

$$$$
GW2580.cdx
csChFnd80/03062013462D

 27 29  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.1976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.2927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    4.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7322    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9404    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  2  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 20  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
>  <Mol_ID> (1,104)
2362

>  <Formula> (1,104)
C20H22N4O3

>  <MolWeight> (1,104)
366.41368

>  <Cat> (1,104)
S8042

>  <Name> (1,104)
GW2580

>  <Synonyms> (1,104)
N/A

>  <Target> (1,104)
CSF-1R

>  <Form> (1,104)
Free Base

>  <CAS> (1,104)
870483-87-7

>  <URL> (1,104)
http://www.selleckchem.com/products/gw2580.html

$$$$
Butein.cdx
csChFnd80/03062013462D

 20 21  0  0  0  0  0  0  0  0999 V2000
    3.6599    3.5106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4608    4.2029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8723    4.2105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6599    2.1074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2444    3.5006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4608    5.6013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0837    3.5111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8723    5.6101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4364    1.4010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2444    2.1440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2956    4.2108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5073    3.5112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5073    2.1044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7197    4.2112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7255    1.4011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9342    3.5100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9365    2.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7255    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1452    1.4024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  7 11  2  0  0  0  0
  9 10  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 18  1  0  0  0  0
 18 20  1  0  0  0  0
M  END
>  <Mol_ID> (1,105)
2364

>  <Formula> (1,105)
C15H12O5

>  <MolWeight> (1,105)
272.25278

>  <Cat> (1,105)
S8036

>  <Name> (1,105)
Butein

>  <Synonyms> (1,105)
N/A

>  <Target> (1,105)
EGFR

>  <Form> (1,105)
Free Base

>  <CAS> (1,105)
487-52-5

>  <URL> (1,105)
https://www.selleckchem.com/products/butein.html

$$$$
Succinylcholine Chloride Dihydrate.cdx
csChFnd80/03062013462D

 24 19  0  0  0  0  0  0  0  0999 V2000
    1.2124    1.4000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.1000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   15.2492    0.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8492    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3448    5.4911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7350    5.4102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8808    6.1809    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
    7.8746    4.7803    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
M  END
>  <Mol_ID> (1,106)
2366

>  <Formula> (1,106)
C14H34Cl2N2O6

>  <MolWeight> (1,106)
397.33556

>  <Cat> (1,106)
S4121

>  <Name> (1,106)
Succinylcholine Chloride Dihydrate

>  <Synonyms> (1,106)
Suxamethonium Chloride Dihydrate

>  <Target> (1,106)
AChR

>  <Form> (1,106)
Chloride

>  <CAS> (1,106)
6101-15-1

>  <URL> (1,106)
https://www.selleckchem.com/products/succinylcholine-suxamethonium-chloride-dihydrate.html

$$$$
Terbutaline sulfate.cdx
csChFnd80/03062013462D

 37 36  0  0  0  0  0  0  0  0999 V2000
    8.9399   10.5317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7274   11.2317    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.1566   11.2341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9399    9.1268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5150   10.5317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7274   12.6317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3733   10.5317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1566    8.4244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3026   11.2317    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3733    9.1268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5857   11.2317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1566    7.0244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0901   10.5317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3901   11.7441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8777    9.8317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7901    9.3193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9399    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7274    4.2073    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.1566    4.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9399    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5150    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7274    5.6073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3733    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1566    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3026    4.2073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3733    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5857    4.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1566    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0901    3.5073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3901    4.7198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8777    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7901    2.2949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9899    7.3065    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9799    6.3165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9799    8.2964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.2964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 10  2  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  2  0  0  0  0
 18 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  2  0  0  0  0
 20 24  1  0  0  0  0
 21 25  1  0  0  0  0
 23 26  1  0  0  0  0
 23 27  1  0  0  0  0
 24 28  1  0  0  0  0
 24 26  2  0  0  0  0
 25 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 36  2  0  0  0  0
 33 37  2  0  0  0  0
M  END
>  <Mol_ID> (1,107)
2367

>  <Formula> (1,107)
C24H40N2O10S

>  <MolWeight> (1,107)
548.6468

>  <Cat> (1,107)
S4127

>  <Name> (1,107)
Terbutaline Sulfate

>  <Synonyms> (1,107)
N/A

>  <Target> (1,107)
Adrenergic Receptor

>  <Form> (1,107)
Sulfate

>  <CAS> (1,107)
23031-32-5 

>  <URL> (1,107)
https://www.selleckchem.com/products/terbutaline-sulfate.html

$$$$
Macitentan(ACT-064992).cdx
csChFnd80/03062013462D

 32 34  0  0  0  0  0  0  0  0999 V2000
    1.2082    7.4985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.0985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.3985    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.0985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    7.4985    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    8.1985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.1961    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    5.4009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    6.0985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    5.4009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    6.0985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    5.4009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    4.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    3.3009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    4.0009    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    5.4009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    6.1009    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    3.3034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    1.9058    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0949    1.2082    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.3973    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7925    2.4165    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3031    0.5107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1925    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8900    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2900    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    4.0034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    3.3034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    1.9034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    1.2034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    1.9034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8329    1.2058    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 13 18  1  0  0  0  0
 14 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 20 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 18 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 18  1  0  0  0  0
 29 32  1  0  0  0  0
M  END
>  <Mol_ID> (1,108)
2369

>  <Formula> (1,108)
C19H20Br2N6O4S

>  <MolWeight> (1,108)
588.2729

>  <Cat> (1,108)
S8051

>  <Name> (1,108)
Macitentan

>  <Synonyms> (1,108)
ACT-064992

>  <Target> (1,108)
Endothelin Receptor

>  <Form> (1,108)
Free Base

>  <CAS> (1,108)
441798-33-0

>  <URL> (1,108)
https://www.selleckchem.com/products/macitentan.html

$$$$
Zebularine.cdx
csChFnd80/03062013462D

 16 17  0  0  0  0  0  0  0  0999 V2000
    1.3523    2.1729    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7772    2.1729    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5647    2.8729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9085    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3085    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7772    3.5729    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3085    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9085    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    3.5729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.9353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9896    4.2729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9896    5.6729    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7772    6.3729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5647    5.6729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5647    4.2729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1978    3.5753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  1  1  0  0  0  0
  4  5  1  1  0  0  0
  1  4  1  1  0  0  0
  2  5  1  1  0  0  0
  2  6  1  0  0  0  0
  5  7  1  0  0  0  0
  4  8  1  0  0  0  0
  1  9  1  0  0  0  0
  9 10  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15  6  1  0  0  0  0
 11 16  2  0  0  0  0
M  CFW   2 BOND_GSTEREO 5
M  END
>  <Mol_ID> (1,109)
2370

>  <Formula> (1,109)
C9H12N2O5

>  <MolWeight> (1,109)
228.20198

>  <Cat> (1,109)
S7113

>  <Name> (1,109)
Zebularine

>  <Synonyms> (1,109)
N/A

>  <Target> (1,109)
DNA Methyltransferase

>  <Form> (1,109)
Free Base

>  <CAS> (1,109)
654065

>  <URL> (1,109)
https://www.selleckchem.com/products/zebularine.html

$$$$
GSK3787.cdx
csChFnd80/03062013462D

 25 26  0  0  0  0  0  0  0  0999 V2000
    8.4618    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4618    4.8927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    2.7976    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0742    8.3879    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.2742    8.3879    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    9.7879    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.8825    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 18  1  0  0  0  0
 22 25  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
M  END
>  <Mol_ID> (1,110)
2371

>  <Formula> (1,110)
C15H12ClF3N2O3S

>  <MolWeight> (1,110)
392.7805896

>  <Cat> (1,110)
S8025

>  <Name> (1,110)
GSK3787

>  <Synonyms> (1,110)
N/A

>  <Target> (1,110)
PPAR

>  <Form> (1,110)
Free Base

>  <CAS> (1,110)
188591-46-0

>  <URL> (1,110)
https://www.selleckchem.com/products/gsk3787.html

$$$$
(-)-Blebbistatin.cdx
csChFnd80/03062013462D

 22 25  0  0  0  0  0  0  0  0999 V2000
    7.8947    2.6199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2788    2.3913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7764    1.0815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8802    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4877    0.2322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0015    1.5397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2231    5.7606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2209    4.3596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4368    3.6626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6436    4.3609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6454    5.7622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4365    6.4590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8556    6.4624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0673    5.7596    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8534    3.6609    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0731    4.3624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3976    6.1897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4007    3.9312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2158    5.0649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0727    7.1524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8566    7.8601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.4717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  1  2  2  0  0  0  0
  1 18  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
 12  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7 22  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 15  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 21  2  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 20  1  1  0  0  0
 15 16  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Mol_ID> (1,111)
2372

>  <Formula> (1,111)
C18H16N2O2

>  <MolWeight> (1,111)
292.33184

>  <Cat> (1,111)
S7099

>  <Name> (1,111)
(-)-Blebbistatin

>  <Synonyms> (1,111)
N/A

>  <Target> (1,111)
ATPase

>  <Form> (1,111)
Free Base

>  <CAS> (1,111)
856925-71-8

>  <URL> (1,111)
https://www.selleckchem.com/products/blebbistatin.html

$$$$
GDC-0349.cdx
csChFnd80/03062013462D

 33 37  0  0  0  0  0  0  0  0999 V2000
   11.4141   11.2001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6266   10.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8391   11.2001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6266    9.1001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4141    8.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4141    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2016    6.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9893    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9893    8.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2016    9.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7768    6.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5644    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3520    6.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3520    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5644    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7768    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1396    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1396    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9271    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9271    6.3001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.9900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    8.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7148    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3625    6.6377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3520    0.7002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3520    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5644    2.8002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7768    2.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7768    0.7002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5644    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1396    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4141   12.5999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2016   13.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  5 10  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 11 16  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 17 20  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 21 24  1  0  0  0  0
 20 23  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 25 30  1  0  0  0  0
 26 31  1  6  0  0  0
 15 27  1  0  0  0  0
  8 11  1  0  0  0  0
  4  5  1  0  0  0  0
 32 33  1  0  0  0  0
  1 32  1  0  0  0  0
M  END
>  <Mol_ID> (1,112)
2373

>  <Formula> (1,112)
C24H32N6O3

>  <MolWeight> (1,112)
452.54928

>  <Cat> (1,112)
S8040

>  <Name> (1,112)
GDC-0349

>  <Synonyms> (1,112)
RG7603

>  <Target> (1,112)
mTOR

>  <Form> (1,112)
Free Base

>  <CAS> (1,112)
1207360-89-1

>  <URL> (1,112)
https://www.selleckchem.com/products/gdc-0349.html

$$$$
AZD 2461.cdx
csChFnd80/03062013462D

 29 32  0  0  0  0  0  0  0  0999 V2000
    0.0000    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 16 18  1  0  0  0  0
 15 19  1  0  0  0  0
 10 20  2  0  0  0  0
 18 21  1  0  0  0  0
 18 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 21  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
>  <Mol_ID> (1,113)
2374

>  <Formula> (1,113)
C22H22FN3O3

>  <MolWeight> (1,113)
395.4267832

>  <Cat> (1,113)
S7029

>  <Name> (1,113)
AZD2461

>  <Synonyms> (1,113)
N/A

>  <Target> (1,113)
PARP

>  <Form> (1,113)
Free Base

>  <CAS> (1,113)
1174043-16-3

>  <URL> (1,113)
https://www.selleckchem.com/products/azd2461.html

$$$$
Embelin.cdx
csChFnd80/03062013462D

 21 21  0  0  0  0  0  0  0  0999 V2000
    3.6373    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   10.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  7 12  2  0  0  0  0
  7 10  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (1,114)
2375

>  <Formula> (1,114)
C17H26O4

>  <MolWeight> (1,114)
294.38594

>  <Cat> (1,114)
S7025

>  <Name> (1,114)
Embelin

>  <Synonyms> (1,114)
Embelic Acid

>  <Target> (1,114)
IAP

>  <Form> (1,114)
Free Base

>  <CAS> (1,114)
550-24-3

>  <URL> (1,114)
https://www.selleckchem.com/products/embelin.html

$$$$
NVP-TAE684.cdx
csChFnd80/03062013462D

 42 46  0  0  0  0  0  0  0  0999 V2000
    8.4878   11.8986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4894   10.4986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7027    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9143   10.5014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9127   11.9014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1243   12.6028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3376   11.9041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7043    8.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4926    7.6986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4942    6.2986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7075    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9191    6.3014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9175    7.7014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7091    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4974    3.4986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4990    2.0986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7122    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9239    2.1014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9223    3.5014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7138    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6979   14.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4846   14.6986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4831   16.0986    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2698   16.7972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0582   16.0958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0598   14.6958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2730   13.9972    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8450   16.7945    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8481   13.9945    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   12.5945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6381   11.8931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6397   10.4931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8529    9.7945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0646   10.4958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0630   11.8958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   12.5917    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.1235   13.8049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7263   11.3785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2116   13.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   12.5889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2100   14.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  3  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14  9  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 15  1  0  0  0  0
 18 21  1  0  0  0  0
  6 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
 26 29  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 31  1  0  0  0  0
 32 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  2  0  0  0  0
 37 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
M  END
>  <Mol_ID> (1,115)
2376

>  <Formula> (1,115)
C30H40ClN7O3S

>  <MolWeight> (1,115)
614.2017

>  <Cat> (1,115)
S1108

>  <Name> (1,115)
TAE684 (NVP-TAE684)

>  <Synonyms> (1,115)
N/A 

>  <Target> (1,115)
ALK 

>  <Form> (1,115)
Free Base

>  <CAS> (1,115)
761439-42-3

>  <URL> (1,115)
http://www.selleckchem.com/products/NVP-TAE684.html

$$$$
SGX-523 .cdx
csChFnd80/03062013462D

 26 30  0  0  0  0  0  0  0  0999 V2000
    1.2124    8.2579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.1579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.2579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.1579    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.7579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.0579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.7579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    8.9555    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    8.2579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2001    6.8656    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5695    6.5745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2695    7.7869    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3327    8.8273    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2633    5.8252    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6959    4.4937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0653    4.2026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0021    5.2430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7624    3.4569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3701    3.6032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8006    2.3243    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8411    1.3875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0535    2.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6952    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  3  1  0  0  0  0
  5 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 12  2  0  0  0  0
 13 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 14  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 21  2  0  0  0  0
 24 26  1  0  0  0  0
M  END
>  <Mol_ID> (1,116)
2378

>  <Formula> (1,116)
C18H13N7S

>  <MolWeight> (1,116)
359.40772

>  <Cat> (1,116)
S1112

>  <Name> (1,116)
SGX-523

>  <Synonyms> (1,116)
N/A

>  <Target> (1,116)
c-Met 

>  <Form> (1,116)
Free Base

>  <CAS> (1,116)
1022150-57-7

>  <URL> (1,116)
http://www.selleckchem.com/products/SGX-523.html

$$$$
untitled.cdx
csChFnd80/03062013462D

 31 35  0  0  0  0  0  0  0  0999 V2000
    0.0000    9.1097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.7097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.7097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.1097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.8097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0097    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.7097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.1097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.8097    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    9.8097    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.0097    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   11.2097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   11.9097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   13.3097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   14.0097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   13.3097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   11.9097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3150   14.2465    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7456   15.5255    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.3533   15.3792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6097    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.4622    5.6097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6622    5.6097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8442    3.5096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8442    2.1047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2801    2.1047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2801    3.5096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
  8 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 15 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 16  2  0  0  0  0
 12 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  2  0  0  0  0
 22 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 25  1  0  0  0  0
 28 31  1  0  0  0  0
M  END
>  <Mol_ID> (1,117)
2379

>  <Formula> (1,117)
C21H16N6O2S2

>  <MolWeight> (1,117)
448.52074

>  <Cat> (1,117)
S1118

>  <Name> (1,117)
XL147 analogue

>  <Synonyms> (1,117)
SAR245408

>  <Target> (1,117)
PI3K 

>  <Form> (1,117)
Free Base

>  <CAS> (1,117)
956958-53-5

>  <URL> (1,117)
http://www.selleckchem.com/products/XL147.html

$$$$
s1023.cdx
csChFnd80/03062013462D

 30 31  0  0  0  0  0  0  0  0999 V2000
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0409    5.5720    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
  1 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
  2 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 16 26  1  0  0  0  0
 26 27  3  0  0  0  0
 21 28  1  0  0  0  0
 25 29  1  0  0  0  0
M  END
>  <Mol_ID> (1,118)
2380

>  <Formula> (1,118)
C22H24ClN3O4

>  <MolWeight> (1,118)
429.89666

>  <Cat> (1,118)
S1023

>  <Name> (1,118)
Erlotinib(OSI-744)

>  <Synonyms> (1,118)
(CP358774, NSC 718781) HCl

>  <Target> (1,118)
EGFR

>  <Form> (1,118)
Hydrochloride

>  <CAS> (1,118)
183319-69-9

>  <URL> (1,118)
http://www.selleckchem.com/products/Erlotinib-Hydrochloride.

$$$$

csChFnd80/03062013462D

 33 33  0  0  0  0  0  0  0  0999 V2000
   17.8867   -4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6742   -7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.8867   -6.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.0991   -7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3115   -6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5240   -7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5240   -8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.7364   -6.3000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   16.6742   -4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.0991   -4.2000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   15.4618   -6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2494   -7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0369   -6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8245   -7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8245   -8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0369   -9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2494   -8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4618   -4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6121   -9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3996   -8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1694   -7.9484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6020   -9.2799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9714   -9.5710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9082   -8.5306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4756   -7.1991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1062   -6.9080    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6714  -10.7834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1872   -9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0408  -10.4923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4124   -6.1587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000   -7.6573    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0962   -4.6427    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   10.6962   -4.6427    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  3  2  1  6  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  1  9  2  0  0  0  0
  1 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 12 17  2  0  0  0  0
 11 18  2  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 21 26  2  0  0  0  0
 28 29  2  0  0  0  0
 27 29  1  0  0  0  0
 23 27  1  0  0  0  0
 24 28  1  0  0  0  0
 25 30  2  0  0  0  0
 21 31  1  0  0  0  0
 20 28  1  0  0  0  0
 15 19  1  0  0  0  0
  2 11  1  0  0  0  0
M  END
>  <Mol_ID> (1,119)
2381

>  <Formula> (1,119)
C20H19N5Na2O6

>  <MolWeight> (1,119)
471.3743

>  <Cat> (1,119)
S1135

>  <Name> (1,119)
Pemetrexed

>  <Synonyms> (1,119)
LY-231514

>  <Target> (1,119)
DHFR, DNA/RNA Synthesis

>  <Form> (1,119)
Disodium salt

>  <CAS> (1,119)
150399-23-8

>  <URL> (1,119)
http://www.selleckchem.com/products/Pemetrexed-disodium.html

$$$$
Gemcitabine hydrochloride.cdx
csChFnd80/03062013462D

 19 19  0  0  0  0  0  0  0  0999 V2000
    5.6413    5.0644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8533    5.7651    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0661    5.0658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0670    3.6658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8550    2.9651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6421    3.6644    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4284    5.7636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1508    3.5323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4301    2.9636    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2846    1.5712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9154    1.2793    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2146    2.4913    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8222    2.6368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3467    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7180    0.2400    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.6542    1.2810    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.2782    5.7665    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2686    2.9573    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  8 12  1  0  0  0  0
 13 14  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
  3 18  1  0  0  0  0
 12 13  1  1  0  0  0
  9  6  1  1  0  0  0
 11 15  1  6  0  0  0
M  END
>  <Mol_ID> (1,120)
2382

>  <Formula> (1,120)
C9H12ClF2N3O4

>  <MolWeight> (1,120)
299.6590864

>  <Cat> (1,120)
S1149

>  <Name> (1,120)
Gemcitabine HCl (Gemzar)

>  <Synonyms> (1,120)
Gemzar

>  <Target> (1,120)
DNA/RNA Synthesis

>  <Form> (1,120)
Hydrochloride

>  <CAS> (1,120)
122111-03-9

>  <URL> (1,120)
http://www.selleckchem.com/products/Gemcitabine-Hydrochloride(Gemzar).html

$$$$
PIK-75 Hydrochloride.cdx
csChFnd80/03062013462D

 28 29  0  0  0  0  0  0  0  0999 V2000
    1.2082    7.7676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.3676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.6676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.3676    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    7.7676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    8.4676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    5.9350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    7.0676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    8.2003    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6701    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.3957    4.6081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7604    4.3181    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1915    2.9912    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5561    2.7012    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.2579    1.9544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9084    2.3388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9185    4.0535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1938    1.3489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2708    0.9865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6231    0.6242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6130    1.6141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2507    2.9664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8984    3.3288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2843    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2372    3.9529    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   12.8748    5.3052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5895    3.5906    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.9888    1.1030    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  2  0  0  0  0
  2 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  2  0  0  0  0
 14 18  2  0  0  0  0
 16 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 16  1  0  0  0  0
 19 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
M  END
>  <Mol_ID> (1,121)
2383

>  <Formula> (1,121)
C16H15BrClN5O4S

>  <MolWeight> (1,121)
488.7434

>  <Cat> (1,121)
S1205

>  <Name> (1,121)
PIK-75 

>  <Synonyms> (1,121)
N/A

>  <Target> (1,121)
PI3K, DNA-PK

>  <Form> (1,121)
Hydrochloride

>  <CAS> (1,121)
372196-77-5

>  <URL> (1,121)
http://www.selleckchem.com/products/PIK-75-Hydrochloride.html

$$$$
Imiquimod.cdx
csChFnd80/03062013462D

 18 20  0  0  0  0  0  0  0  0999 V2000
    1.2124    4.7764    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.3764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.6764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.3764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.7764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.4764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.5764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.2764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9688    2.9438    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    4.0764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9688    5.2090    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.8715    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3999    1.6169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7646    1.3269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6981    2.3636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1957    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  3  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  5  1  0  0  0  0
  6 14  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
M  END
>  <Mol_ID> (1,122)
2384

>  <Formula> (1,122)
C14H16N4

>  <MolWeight> (1,122)
240.30364

>  <Cat> (1,122)
S1211

>  <Name> (1,122)
Imiquimod

>  <Synonyms> (1,122)
Aldara

>  <Target> (1,122)
Immunology & Inflammation related

>  <Form> (1,122)
Free Base

>  <CAS> (1,122)
99011-02-6

>  <URL> (1,122)
http://www.selleckchem.com/products/Imiquimod.html

$$$$
Bleomycin sulfate.cdx
csChFnd80/03062013462D

102106  0  0  0  0  0  0  0  0999 V2000
   25.3298    2.9586    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   25.3298    4.3635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.3298    1.5538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.7347    2.9586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.9250    2.9586    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   10.7543    7.7195    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7543    6.3146    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   11.9710    5.6122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1876    6.3146    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1876    7.7195    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9710    8.4219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9710    9.8219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2631    4.2380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6602    4.0912    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.2317    5.3746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4001    8.4195    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.6125    7.7195    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.8249    8.4195    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.8249    9.8244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4001    9.8244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6125    6.3195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0374    7.7195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0374   10.5244    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.6125   10.5244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0374   11.9244    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.8249   12.6244    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.2498   12.6244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4622   11.9244    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.6125   11.9244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8249   14.0244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2498   14.0244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.4622   10.5195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6747    9.8195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6747    8.4195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5381    7.5937    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.9722    6.2576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3771    6.2576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8112    7.5937    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   20.1493    5.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7445    5.1250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.3103    3.7889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4469    2.9631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5835    3.7889    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   16.9788    3.3563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9788    1.9514    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.8462    4.1792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1913    1.2514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4079    1.9538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6204    1.2538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8328    1.9538    0.0000 S   0  3  0  0  0  0  0  0  0  0  0  0
   23.0452    1.2538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8328    3.3538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5419    5.6146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5419    4.2098    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3252    3.5073    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3252    2.1024    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5419    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.7585    2.1024    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.7585    3.5073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9710    1.4024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1834    2.1024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5419    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1128    1.4024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1128    4.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1086    2.8049    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3192    4.0416    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4720    5.1622    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0778    4.9889    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5309    3.6948    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3781    2.5741    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7723    2.7475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0170    6.4518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8331    1.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2336    6.1056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4438    1.1118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1416    3.5220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8443    5.9329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0497    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2992    4.6433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5419    8.4195    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3294    7.7195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1170    8.4195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3294    6.3195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1170    9.8244    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9004   10.5268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6837    9.8244    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6837    8.4195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9004    7.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6028    6.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4713    7.7195    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9004   11.9268    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1128   12.6268    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3252   11.9268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5377   12.6268    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.7501   11.9268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5377   14.0268    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9625   12.6268    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7501   10.5268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6879   12.6268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4755   11.9268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2631   12.6268    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4755   10.5268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11  6  1  0  0  0  0
 11 12  2  0  0  0  0
  8 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15  9  2  0  0  0  0
 10 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 16 20  1  1  0  0  0
 17 21  1  1  0  0  0
 18 22  1  6  0  0  0
 19 23  1  0  0  0  0
 19 24  2  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 26 29  1  0  0  0  0
 26 30  1  1  0  0  0
 27 31  2  0  0  0  0
 28 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 34  1  0  0  0  0
 36 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 39  1  0  0  0  0
 41 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  2  0  0  0  0
 45 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  1  0  0  0  0
  7 53  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 54  1  0  0  0  0
 54 53  1  1  0  0  0
 58 60  1  6  0  0  0
 60 61  1  0  0  0  0
 57 62  1  6  0  0  0
 56 63  1  1  0  0  0
 55 64  1  0  0  0  0
 55 65  1  6  0  0  0
 66 64  1  1  0  0  0
 66 67  1  0  0  0  0
 67 68  1  0  0  0  0
 68 69  1  0  0  0  0
 69 70  1  0  0  0  0
 70 71  1  0  0  0  0
 71 66  1  0  0  0  0
 67 72  1  6  0  0  0
 70 73  1  6  0  0  0
 68 74  1  6  0  0  0
 73 75  1  0  0  0  0
 69 76  1  1  0  0  0
 74 77  1  0  0  0  0
 77 78  1  0  0  0  0
 77 79  2  0  0  0  0
  6 80  1  6  0  0  0
 80 81  1  0  0  0  0
 81 82  1  0  0  0  0
 81 83  2  0  0  0  0
 82 84  1  0  0  0  0
 84 85  2  0  0  0  0
 85 86  1  0  0  0  0
 86 87  2  0  0  0  0
 87 88  1  0  0  0  0
 88 82  2  0  0  0  0
 88 89  1  0  0  0  0
 87 90  1  0  0  0  0
 85 91  1  0  0  0  0
 91 92  1  0  0  0  0
 92 93  1  0  0  0  0
 93 94  1  0  0  0  0
 94 95  1  0  0  0  0
 94 96  1  1  0  0  0
 95 97  1  0  0  0  0
 95 98  2  0  0  0  0
 91 99  1  6  0  0  0
 99100  1  0  0  0  0
100101  1  0  0  0  0
100102  2  0  0  0  0
 25 23  1  6  0  0  0
M  END
>  <Mol_ID> (1,123)
2385

>  <Formula> (1,123)
C55H85N17O25S4

>  <MolWeight> (1,123)
1512.6223

>  <Cat> (1,123)
S1214

>  <Name> (1,123)
Bleomycin sulfate

>  <Synonyms> (1,123)
Blenoxane

>  <Target> (1,123)
DNA/RNA Synthesis

>  <Form> (1,123)
Sulfate

>  <CAS> (1,123)
9041-93-4

>  <URL> (1,123)
http://www.selleckchem.com/products/Bleomycin-sulfate.html

$$$$
Carboplatin.cdx
csChFnd80/03062013462D

 13 10  0  0  0  0  0  0  0  0999 V2000
    3.2875    2.4207    0.0000 Pt  0  2  0  0  0  0  0  0  0  0  0  0
    3.9875    1.2082    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.3875    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0875    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3875    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875    3.6331    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.0851    4.8413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0851    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0774    1.4307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0674    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0774    3.4106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7617    2.4207    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3617    2.4207    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11  4  1  0  0  0  0
M  END
>  <Mol_ID> (1,124)
2386

>  <Formula> (1,124)
C6H12N2O4Pt

>  <MolWeight> (1,124)
371.24848

>  <Cat> (1,124)
S1215

>  <Name> (1,124)
Carboplatin

>  <Synonyms> (1,124)
Paraplatin

>  <Target> (1,124)
DNA/RNA Synthesis

>  <Form> (1,124)
Free Base

>  <CAS> (1,124)
41575-94-4

>  <URL> (1,124)
http://www.selleckchem.com/products/Carboplatin.html

$$$$
Eloxatin (Oxaliplatin).cdx
csChFnd80/03062013462D

 15 13  0  0  0  0  0  0  0  0999 V2000
    7.6418    1.5200    0.0000 Pt  0  2  0  0  0  0  0  0  0  0  0  0
    8.4646    0.3874    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.7961    0.8200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7961    2.2200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4646    2.6527    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   10.9248    3.0401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9248    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7471    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    2.1471    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    2.8471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7563    0.3145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7563    2.5797    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  3  7  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  8  1  0  0  0  0
 11 14  1  6  0  0  0
 12 15  1  1  0  0  0
M  END
>  <Mol_ID> (1,125)
2387

>  <Formula> (1,125)
C8H14N2O4Pt

>  <MolWeight> (1,125)
397.28576

>  <Cat> (1,125)
S1224

>  <Name> (1,125)
Oxaliplatin (Eloxatin)

>  <Synonyms> (1,125)
Eloxatin

>  <Target> (1,125)
DNA/RNA Synthesis 

>  <Form> (1,125)
Free Base

>  <CAS> (1,125)
61825-94-3

>  <URL> (1,125)
http://www.selleckchem.com/products/Eloxatin.html

$$$$
S1037.cdx
csChFnd80/03062013462D

 31 31  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0363    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2487    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4612    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6736    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8860    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0985    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
  2 20  1  0  0  0  0
  2 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  2  0  0  0  0
 19 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
>  <Mol_ID> (1,126)
2388

>  <Formula> (1,126)
C25H52NO4P

>  <MolWeight> (1,126)
461.658441

>  <Cat> (1,126)
S1037

>  <Name> (1,126)
Perifosine (KRX-0401)

>  <Synonyms> (1,126)
NSC639966

>  <Target> (1,126)
Akt

>  <Form> (1,126)
Free Base

>  <CAS> (1,126)
157716-52-4

>  <URL> (1,126)
http://www.selleckchem.com/products/Perifosine.html

$$$$
Camptothecine.cdx
csChFnd80/03062013462D

 26 30  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.6832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.2832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.5832    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331    3.2832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.6832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.3832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.5832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.2832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.6832    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.3832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.7784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3894    2.8506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2123    3.9832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3894    5.1159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.5857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1207    1.3708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.1584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4341    1.5967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9589    1.5716    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3512    1.4253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1741    2.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6047    3.8369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9206    0.1463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3130    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1359    1.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5664    2.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
 10 11  2  0  0  0  0
  8 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14  9  1  0  0  0  0
  2 15  2  0  0  0  0
  3 16  1  1  0  0  0
 16 17  1  0  0  0  0
  3 18  1  6  0  0  0
 12 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 13  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 21  1  0  0  0  0
M  END
>  <Mol_ID> (1,127)
2389

>  <Formula> (1,127)
C20H16N2O4

>  <MolWeight> (1,127)
348.35204

>  <Cat> (1,127)
S1288

>  <Name> (1,127)
Camptothecin

>  <Synonyms> (1,127)
N/A

>  <Target> (1,127)
Topoisomerase

>  <Form> (1,127)
Free Base

>  <CAS> (1,127)
2114454

>  <URL> (1,127)
http://www.selleckchem.com/products/Camptothecine.html

$$$$
Oxibendazole.cdx
csChFnd80/03062013462D

 18 19  0  0  0  0  0  0  0  0999 V2000
    4.8329    3.1207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8329    1.7207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    1.0207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    1.7207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    3.1207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    3.8207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5893    1.2880    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4122    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5893    3.5533    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    3.8182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    3.1207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.8182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8073    2.4207    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5073    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9024    1.2082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8097    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  1 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  8 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
M  END
>  <Mol_ID> (1,128)
2390

>  <Formula> (1,128)
C12H15N3O3

>  <MolWeight> (1,128)
249.2658

>  <Cat> (1,128)
S1851

>  <Name> (1,128)
Oxibendazole

>  <Synonyms> (1,128)
N/A

>  <Target> (1,128)
Others

>  <Form> (1,128)
Free Base

>  <CAS> (1,128)
20559-55-1

>  <URL> (1,128)
http://www.selleckchem.com/products/oxibendazole.html

$$$$
Pamidronate Disodium.cdx
csChFnd80/03062013462D

 15 12  0  0  0  0  0  0  0  0999 V2000
    3.7772    1.5748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1772    1.5748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7772    2.9748    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    2.5647    2.2748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.2124    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    1.2124    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1249    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.0726    0.8501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9896    3.6748    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.5647    3.6748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7772    4.3748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2886    2.1874    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    1.8886    2.1874    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  2  0  0  0  0
M  END
>  <Mol_ID> (1,129)
2394

>  <Formula> (1,129)
C3H9NNa2O7P2

>  <MolWeight> (1,129)
279.033122

>  <Cat> (1,129)
S1311

>  <Name> (1,129)
Pamidronate Disodium

>  <Synonyms> (1,129)
Aredia

>  <Target> (1,129)
Others

>  <Form> (1,129)
Disodium salt

>  <CAS> (1,129)
57248-88-1

>  <URL> (1,129)
http://www.selleckchem.com/products/Pamidronate-Disodium.html

$$$$
Ellagic acid.cdx
csChFnd80/03062013462D

 22 25  0  0  0  0  0  0  0  0999 V2000
    2.4207    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    5.5951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    7.6903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  6  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16  1  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
  3 19  2  0  0  0  0
  9 20  1  0  0  0  0
  8 21  1  0  0  0  0
 12 22  2  0  0  0  0
M  END
>  <Mol_ID> (1,130)
2395

>  <Formula> (1,130)
C14H6O8

>  <MolWeight> (1,130)
302.19264

>  <Cat> (1,130)
S1327

>  <Name> (1,130)
Ellagic acid

>  <Synonyms> (1,130)
N/A

>  <Target> (1,130)
Topoisomerases

>  <Form> (1,130)
Free Base

>  <CAS> (1,130)
476-66-4

>  <URL> (1,130)
http://www.selleckchem.com/products/Ellagic-acid.html

$$$$
Ketoconazole.cdx
csChFnd80/03062013462D

 36 40  0  0  0  0  0  0  0  0999 V2000
    5.3005   11.0230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9382    9.6707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9281    8.6808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2804    9.0431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6428   10.3954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6528   11.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3140   12.0096    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6764   13.3618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6864   14.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3341   13.9895    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9718   12.6372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9617   11.6472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3476   14.9760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7087   16.3236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   14.6149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2669    8.0566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6145    8.4177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6045    7.4278    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.6045    6.0278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9360    5.5951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.7589    6.7278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9360    7.8604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1484    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3566    5.5927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.6356    5.0233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5724    6.0637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8724    7.2761    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5030    6.9850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9360    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7235    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7235    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9360    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1484    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1484    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3566    4.1927    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   11.9360    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  7  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
  4 16  1  0  0  0  0
 16 17  1  0  0  0  0
 18 17  1  1  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 18  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 24  1  0  0  0  0
 20 23  1  1  0  0  0
 20 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 29  1  0  0  0  0
 34 35  1  0  0  0  0
 32 36  1  0  0  0  0
M  END
>  <Mol_ID> (1,131)
2399

>  <Formula> (1,131)
C26H28Cl2N4O4

>  <MolWeight> (1,131)
531.43092

>  <Cat> (1,131)
S1353

>  <Name> (1,131)
Ketoconazole

>  <Synonyms> (1,131)
Nizoral, Extina, Xolegel, Kuric

>  <Target> (1,131)
P450

>  <Form> (1,131)
Free Base

>  <CAS> (1,131)
65277-42-1

>  <URL> (1,131)
http://www.selleckchem.com/products/Ketoconazole.html

$$$$
bms-707035.cdx
csChFnd80/03062013462D

 24 27  0  0  0  0  0  0  0  0999 V2000
    4.6406    2.9624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    1.5624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    0.8624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    1.5624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    2.9624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    3.6624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    0.8624    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4904    1.5624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4904    2.9624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    3.6624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    5.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    5.7624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    7.1624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    7.8624    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4904    7.1624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4904    5.7624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    3.6624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    2.9624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    3.5318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4914    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    1.2790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    1.5700    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6457    4.9012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1306    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
  1 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 18  1  0  0  0  0
 19 23  2  0  0  0  0
 21 24  2  0  0  0  0
M  END
>  <Mol_ID> (1,132)
2400

>  <Formula> (1,132)
C18H11N3O2S

>  <MolWeight> (1,132)
333.36384

>  <Cat> (1,132)
S1360

>  <Name> (1,132)
GSK1059615

>  <Synonyms> (1,132)
N/A

>  <Target> (1,132)
PI3K, mTOR

>  <Form> (1,132)
Free Base

>  <CAS> (1,132)
958852-01-2

>  <URL> (1,132)
http://www.selleckchem.com/products/GSK1059615.html

$$$$
Dorzolamide HCL.cdx
csChFnd80/03062013462D

 20 20  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.9124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    1.2124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.0124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9646    1.4798    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    3.7451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.4076    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.1051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.5003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1826    2.6124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.1826    4.0124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5826    2.6124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1826    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4106    0.2225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5570    2.4534    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  6 10  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  8 13  1  0  0  0  0
  2 17  1  1  0  0  0
  3 18  2  0  0  0  0
  3 19  2  0  0  0  0
 13 14  2  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
M  END
>  <Mol_ID> (1,133)
2402

>  <Formula> (1,133)
C10H17ClN2O4S3

>  <MolWeight> (1,133)
360.90098

>  <Cat> (1,133)
S1375

>  <Name> (1,133)
Dorzolamide HCL

>  <Synonyms> (1,133)
Trusopt, Cosopt

>  <Target> (1,133)
Carbonic Anhydrase

>  <Form> (1,133)
Hydrochloride

>  <CAS> (1,133)
130693-82-2

>  <URL> (1,133)
http://www.selleckchem.com/products/Dorzolamide-HCL.html

$$$$
LY2228820.cdx
csChFnd80/03062013462D

 41 42  0  0  0  0  0  0  0  0999 V2000
    0.0000    9.4208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    9.4208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    9.4208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000   10.8208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    8.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6229    8.2882    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9544    8.7208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9544   10.1208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6229   10.5535    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0831   10.9409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0831    7.9008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9367    6.5085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0694    5.6856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3483    6.2550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4947    7.6473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3620    8.4702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3620   10.3715    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4947   11.1944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3483   12.5867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0694   13.1561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9367   12.3332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4770    5.4350    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.8641   10.9033    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5641   12.1157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6273   13.1561    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9516   12.2615    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4315    9.6288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7838    9.2664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1462   10.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4215    7.9141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1361    8.9041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2680    6.5774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6673    6.5774    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.6673    7.9766    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6673    5.1781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0666    6.5774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0681    6.5774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4674    6.5774    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.4674    7.9766    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4674    5.1781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8667    6.5774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  3  1  0  0  0  0
  8 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
 10 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 10  1  0  0  0  0
 14 22  1  0  0  0  0
 18 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 19  1  0  0  0  0
 24 26  1  0  0  0  0
 23 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  2  0  0  0  0
 33 36  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  2  0  0  0  0
 38 41  1  0  0  0  0
M  END
>  <Mol_ID> (1,134)
2408

>  <Formula> (1,134)
C26H37FN6O6S2

>  <MolWeight> (1,134)
612.7369832

>  <Cat> (1,134)
S1494

>  <Name> (1,134)
LY2228820

>  <Synonyms> (1,134)
N/A

>  <Target> (1,134)
p38 MAPK

>  <Form> (1,134)
Dimesylate

>  <CAS> (1,134)
862507-23-1

>  <URL> (1,134)
http://www.selleckchem.com/products/LY2228820.html

$$$$
ACEON (perindopril erbumine).cdx
csChFnd80/03062013462D

 33 33  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.4944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.4968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.1944    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8413    1.4944    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    3.5896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.2871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    4.2871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.6823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.1920    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2578    1.4944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    3.5871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.1920    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    0.0993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7450    1.6226    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.6818    2.6630    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.9818    3.8754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6124    3.5843    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.1776    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5470    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4838    1.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0512    2.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9124    4.7968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5124    4.7968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6124    6.0092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5018    3.7917    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7082    0.6890    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0938    5.8694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3062    6.5694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8855    6.5670    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.0938    4.4743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3062    5.1694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  5 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  1  0  0  0
 12 14  1  0  0  0  0
 12 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 14  1  0  0  0  0
 16 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 17  1  0  0  0  0
 19 24  1  6  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 17 27  1  1  0  0  0
 16 28  1  1  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 29 33  1  0  0  0  0
M  END
>  <Mol_ID> (1,135)
2409

>  <Formula> (1,135)
C23H43N3O5

>  <MolWeight> (1,135)
441.60462

>  <Cat> (1,135)
S1506

>  <Name> (1,135)
Perindopril Erbumine (Aceon)

>  <Synonyms> (1,135)
Perindopril, Coversyl

>  <Target> (1,135)
RAAS

>  <Form> (1,135)
t-Butylamine

>  <CAS> (1,135)
107133-36-8

>  <URL> (1,135)
http://www.selleckchem.com/products/Perindopril-Erbumine(Aceon).html

$$$$
CHIBROXIN (norfloxacin).cdx
csChFnd80/03062013462D

 23 25  0  0  0  0  0  0  0  0999 V2000
    3.6331    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.0976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    4.1976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.8951    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  7 11  1  0  0  0  0
 10 12  2  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 11 16  1  0  0  0  0
  1 17  1  0  0  0  0
  2 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 18  1  0  0  0  0
M  END
>  <Mol_ID> (1,136)
2411

>  <Formula> (1,136)
C16H18FN3O3

>  <MolWeight> (1,136)
319.3308232

>  <Cat> (1,136)
S1509

>  <Name> (1,136)
Norfloxacin (Norxacin)

>  <Synonyms> (1,136)
Chibroxin, MK-366, Baccidal, Sebercim, Zoroxin 

>  <Target> (1,136)
Others

>  <Form> (1,136)
Free Base

>  <CAS> (1,136)
70458-96-7

>  <URL> (1,136)
http://www.selleckchem.com/products/Norfloxacin(Norxacin).html

$$$$
Cidofovir .cdx
csChFnd80/03062013462D

 18 18  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    0.7000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2578    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.1927    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    8.6578    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    5.5927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  1  7  1  0  0  0  0
  5  8  2  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 10 13  1  6  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
M  END
>  <Mol_ID> (1,137)
2412

>  <Formula> (1,137)
C8H14N3O6P

>  <MolWeight> (1,137)
279.187021

>  <Cat> (1,137)
S1516

>  <Name> (1,137)
Cidofovir (Vistide)

>  <Synonyms> (1,137)
Vistide

>  <Target> (1,137)
Others

>  <Form> (1,137)
Free Base

>  <CAS> (1,137)
113852-37-2

>  <URL> (1,137)
http://www.selleckchem.com/products/Cidofovir.html

$$$$
NEOPROFEN (ibuprofen lysine).cdx
csChFnd80/03062013462D

 25 24  0  0  0  0  0  0  0  0999 V2000
    3.6373   10.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    8.4829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    9.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706   10.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540   11.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   11.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   10.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   11.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.1902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    8.4854    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4955    9.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    8.4854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955   10.5854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    7.0805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7320    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9487    2.1024    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1611    1.4024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3735    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5860    1.4024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7984    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0108    1.4024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9487    3.5073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5196    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7320    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 11 15  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 17 23  1  1  0  0  0
 16 24  1  0  0  0  0
 16 25  2  0  0  0  0
M  END
>  <Mol_ID> (1,138)
2413

>  <Formula> (1,138)
C19H32N2O4

>  <MolWeight> (1,138)
352.46838

>  <Cat> (1,138)
S1518

>  <Name> (1,138)
Ibuprofen Lysine (NeoProfen)

>  <Synonyms> (1,138)
NeoProfen

>  <Target> (1,138)
COX

>  <Form> (1,138)
Lysine

>  <CAS> (1,138)
57469-77-9

>  <URL> (1,138)
http://www.selleckchem.com/products/Ibuprofen-Lysine(Motrin).html

$$$$
CCT129202.cdx
csChFnd80/03062013462D

 34 38  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    2.5326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7976    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.1826    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8826    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2826    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9826    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2826    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8826    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3778    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0753    2.6082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0753    0.1918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.9951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    9.0879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    8.3903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289   10.4830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    9.0879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3243    8.5184    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.2611    9.5588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5611   10.7713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1917   10.4802    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  1 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
  6 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 20  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 30  2  0  0  0  0
M  END
>  <Mol_ID> (1,139)
2414

>  <Formula> (1,139)
C23H25ClN8OS

>  <MolWeight> (1,139)
497.0156

>  <Cat> (1,139)
S1519

>  <Name> (1,139)
CCT129202

>  <Synonyms> (1,139)
N/A

>  <Target> (1,139)
Aurora Kinase

>  <Form> (1,139)
Free Base

>  <CAS> (1,139)
942947-93-5

>  <URL> (1,139)
http://www.selleckchem.com/products/CCT129202.html

$$$$

csChFnd80/03062013462D

 18 14  0  0  0  0  0  0  0  0999 V2000
    2.3279    4.0457    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    3.7367    2.8617    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.9064    2.0924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1574    2.7207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3699    2.0207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5823    2.7207    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3178    5.0357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    5.0213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.6589    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
    1.2700    3.1316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8267    1.2855    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.0778    0.6572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2722    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5111    1.7643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5727    3.9846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7797   11.3764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0236   11.3764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9016    1.6203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  7  2  0  0  0  0
  1  8  1  0  0  0  0
  1 10  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
  2 15  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
>  <Mol_ID> (1,140)
2419

>  <Formula> (1,140)
C4H18NNaO10P2

>  <MolWeight> (1,140)
325.123712

>  <Cat> (1,140)
S1624

>  <Name> (1,140)
Alendronate sodium trihydrate

>  <Synonyms> (1,140)
N/A

>  <Target> (1,140)
Others

>  <Form> (1,140)
Sodium Salt

>  <CAS> (1,140)
121268-17-5

>  <URL> (1,140)
http://www.selleckchem.com/products/Alendronate-Sodium(Fosamax).html

$$$$
ALDOMET (methyldopa).cdx
csChFnd80/03062013462D

 15 15  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.1073    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2831    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    2.1073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    0.7073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    4.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3682    3.3240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  2  0  0  0  0
 10 15  1  6  0  0  0
M  END
>  <Mol_ID> (1,141)
2421

>  <Formula> (1,141)
C10H13NO4

>  <MolWeight> (1,141)
211.21452

>  <Cat> (1,141)
S1642

>  <Name> (1,141)
Methyldopa (Aldomet)

>  <Synonyms> (1,141)
Aldoril 

>  <Target> (1,141)
Others

>  <Form> (1,141)
Free Base

>  <CAS> (1,141)
555-30-6

>  <URL> (1,141)
http://www.selleckchem.com/products/Methyldopa(Aldomet).html

$$$$
DEPOCYT (cytarabine).cdx
csChFnd80/03062013462D

 17 18  0  0  0  0  0  0  0  0999 V2000
    5.6315    5.0555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6315    3.6555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8440    2.9555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0564    3.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0564    5.0555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8440    5.7555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4233    5.7531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2646    5.7531    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4233    2.9579    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1443    3.5274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2075    2.4870    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9075    1.2745    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2769    1.5656    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8200    2.6328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3137    0.6321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3401    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  2  0  0  0  0
  5  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  9  1  0  0  0  0
  9  2  1  1  0  0  0
 11 14  1  1  0  0  0
 13 15  1  1  0  0  0
 12 16  1  6  0  0  0
 14 17  1  0  0  0  0
M  END
>  <Mol_ID> (1,142)
2422

>  <Formula> (1,142)
C9H13N3O5

>  <MolWeight> (1,142)
243.21662

>  <Cat> (1,142)
S1648

>  <Name> (1,142)
Cytarabine

>  <Synonyms> (1,142)
N/A 

>  <Target> (1,142)
Others

>  <Form> (1,142)
Free Base

>  <CAS> (1,142)
147-94-4

>  <URL> (1,142)
http://www.selleckchem.com/products/Cytarabine(Cytosar-U).html

$$$$
DEMADEX (torsemide).cdx
csChFnd80/03062013462D

 24 25  0  0  0  0  0  0  0  0999 V2000
    7.2494    6.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2494    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4618    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    6.2976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4618    6.9976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8287    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8287    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6205    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    6.9951    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8329    6.2976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    6.2976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    8.3903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3411    8.2076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7411    8.2076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  8  1  0  0  0  0
 10 14  1  0  0  0  0
  1 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 15 23  2  0  0  0  0
 15 24  2  0  0  0  0
M  END
>  <Mol_ID> (1,143)
2423

>  <Formula> (1,143)
C16H20N4O3S

>  <MolWeight> (1,143)
348.42

>  <Cat> (1,143)
S1698

>  <Name> (1,143)
Torsemide (Demadex)

>  <Synonyms> (1,143)
Demadex

>  <Target> (1,143)
Others

>  <Form> (1,143)
Free Base

>  <CAS> (1,143)
56211-40-6

>  <URL> (1,143)
http://www.selleckchem.com/products/Torsemide(Demadex).html

$$$$
EPLERENONE (eplerenone).cdx
csChFnd80/03062013462D

 32 37  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    3.4927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    4.1927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    4.1927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    5.5927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.5927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6019    3.7601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    6.0253    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0019    6.0253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4345    7.3568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3019    8.1797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1693    7.3568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3019    9.5749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0479    2.5028    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9704    2.9803    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
  5 19  1  1  0  0  0
 12 20  1  1  0  0  0
 14 21  1  6  0  0  0
 10 21  1  6  0  0  0
  8 22  1  6  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  1  0  0  0  0
 17 26  1  6  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 17 29  1  1  0  0  0
 28 30  2  0  0  0  0
  9 31  1  1  0  0  0
 11 32  1  6  0  0  0
M  END
>  <Mol_ID> (1,144)
2424

>  <Formula> (1,144)
C24H30O6

>  <MolWeight> (1,144)
414.4914

>  <Cat> (1,144)
S1707

>  <Name> (1,144)
Eplerenone

>  <Synonyms> (1,144)
Inspra

>  <Target> (1,144)
Glucocorticoid Receptor

>  <Form> (1,144)
Free Base

>  <CAS> (1,144)
107724-20-9

>  <URL> (1,144)
http://www.selleckchem.com/products/Eplerenone(Inspra).html

$$$$
Deferiprone.cdx
csChFnd80/03062013462D

 10 10  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  3  7  2  0  0  0  0
  2  8  1  0  0  0  0
  1  9  1  0  0  0  0
  6 10  1  0  0  0  0
M  END
>  <Mol_ID> (1,145)
2426

>  <Formula> (1,145)
C7H9NO2

>  <MolWeight> (1,145)
139.15186

>  <Cat> (1,145)
S4067

>  <Name> (1,145)
Deferiprone

>  <Synonyms> (1,145)
N/A

>  <Target> (1,145)
Others

>  <Form> (1,145)
Free Base

>  <CAS> (1,145)
30652-11-0

>  <URL> (1,145)
http://www.selleckchem.com/products/deferiprone.html

$$$$
Sodium butyrate.cdx
csChFnd80/03062013462D

  7  5  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    0.0024    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.0664    0.7024    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    3.6415    2.1024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  2  0  0  0  0
M  END
>  <Mol_ID> (1,146)
2429

>  <Formula> (1,146)
C4H7NaO2

>  <MolWeight> (1,146)
110.08695

>  <Cat> (1,146)
S1999

>  <Name> (1,146)
Sodium butyrate

>  <Synonyms> (1,146)
Butyric acid sodium salt

>  <Target> (1,146)
HDAC

>  <Form> (1,146)
Sodium Salt

>  <CAS> (1,146)
156-54-7

>  <URL> (1,146)
http://www.selleckchem.com/products/Sodium-butyrate.html

$$$$
Rheochrysidin.cdx
csChFnd80/03062013462D

 21 23  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.5903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
  3 15  1  0  0  0  0
  1 16  1  0  0  0  0
 10 17  2  0  0  0  0
  7 18  2  0  0  0  0
 11 19  1  0  0  0  0
 13 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (1,147)
2432

>  <Formula> (1,147)
C16H12O5

>  <MolWeight> (1,147)
284.26348

>  <Cat> (1,147)
S2395

>  <Name> (1,147)
Rheochrysidin (Physcione)

>  <Synonyms> (1,147)
Physcion, Physcione, Parietin, Emodin 3-methyl ether, NSC 251670 

>  <Target> (1,147)
Others

>  <Form> (1,147)
Free Base

>  <CAS> (1,147)
521-61-9

>  <URL> (1,147)
http://www.selleckchem.com/products/Rheochrysidin-Physcione.html

$$$$
Fudosteine.cdx
csChFnd80/03062013462D

 11 10  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.1976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.1024    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  6  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <Mol_ID> (1,148)
2433

>  <Formula> (1,148)
C6H13NO3S

>  <MolWeight> (1,148)
179.23732

>  <Cat> (1,148)
S2129

>  <Name> (1,148)
Fudosteine

>  <Synonyms> (1,148)
N/A

>  <Target> (1,148)
Others

>  <Form> (1,148)
Free Base

>  <CAS> (1,148)
13189-98-5

>  <URL> (1,148)
http://www.selleckchem.com/products/Fudosteine.html

$$$$
Neratinib.cdx
csChFnd80/03062013462D

 40 43  0  0  0  0  0  0  0  0999 V2000
    7.2536    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    9.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    9.0927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    9.0903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    9.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    6.2951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    4.1976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.8927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.2878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    4.8976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5282    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5282    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7364    4.8951    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   15.7364    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9446    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1529    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1529    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.3653    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5777    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5777    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3653    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5171    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
  1 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  2 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 16 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
  7 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 25  1  0  0  0  0
 29 31  1  0  0  0  0
 28 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 34  1  0  0  0  0
 11 40  3  0  0  0  0
M  END
>  <Mol_ID> (1,149)
2436

>  <Formula> (1,149)
C30H29ClN6O3

>  <MolWeight> (1,149)
557.04266

>  <Cat> (1,149)
S2150

>  <Name> (1,149)
Neratinib (HKI-272)

>  <Synonyms> (1,149)
N/A 

>  <Target> (1,149)
HER2, EGFR

>  <Form> (1,149)
Free Base

>  <CAS> (1,149)
698387-09-6

>  <URL> (1,149)
http://www.selleckchem.com/products/Neratinib(HKI-272).html

$$$$
R 788.cdx
csChFnd80/03062013462D

 42 43  0  0  0  0  0  0  0  0999 V2000
    2.4165    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.8903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.6976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.8903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.7927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    4.8927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    2.0951    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    4.8903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    4.8927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7364    2.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9489    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9489    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7364    4.8927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1571    4.8903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3011    3.1551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6489    1.5803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7364    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9489    6.9879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9489    8.3879    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   15.7406    9.0854    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   18.1571    9.0854    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   16.9489    9.7879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8505    4.8940    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    8.4506    4.8940    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  2  9  1  0  0  0  0
  9 10  1  0  0  0  0
  3 11  1  0  0  0  0
 11 12  1  0  0  0  0
  5 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 22  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 26  1  0  0  0  0
 30 32  2  0  0  0  0
 29 33  1  0  0  0  0
 29 34  1  0  0  0  0
 31 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 37 40  2  0  0  0  0
M  END
>  <Mol_ID> (1,150)
2437

>  <Formula> (1,150)
C23H24FN6Na2O9P

>  <MolWeight> (1,150)
624.4231642

>  <Cat> (1,150)
S2206

>  <Name> (1,150)
R935788 (Fostamatinib disodium)

>  <Synonyms> (1,150)
N/A 

>  <Target> (1,150)
Syk

>  <Form> (1,150)
Sodium Salt

>  <CAS> (1,150)
1025687-58-4

>  <URL> (1,150)
http://www.selleckchem.com/products/R788(Fostamatinib-disodium).html

$$$$
Diosmin.cdx
csChFnd80/03062013462D

 43 47  0  0  0  0  0  0  0  0999 V2000
    1.2082   11.8830    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2082   10.4830    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    9.7830    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6331   10.4830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331   11.8830    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207   12.5830    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000   12.5806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.7854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413   12.5806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207   13.9781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    8.3879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    7.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    6.2951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4165    5.5951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4165    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6289    3.4951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8413    4.1951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8413    5.5951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.4976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    3.4976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    7.6903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    7.6903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5282    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7406    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7406    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5282    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5282    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9488    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9488    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  6  0  0  0
  2  8  1  6  0  0  0
  5  9  1  6  0  0  0
  6 10  1  1  0  0  0
  3 11  1  1  0  0  0
 11 12  1  0  0  0  0
 13 12  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 13  1  0  0  0  0
 15 19  1  1  0  0  0
 17 20  1  1  0  0  0
 14 21  1  6  0  0  0
 16 22  1  6  0  0  0
 20 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
 25 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 26  1  0  0  0  0
 27 33  1  0  0  0  0
 32 34  2  0  0  0  0
 30 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 35  1  0  0  0  0
 37 41  1  0  0  0  0
 38 42  1  0  0  0  0
 42 43  1  0  0  0  0
M  END
>  <Mol_ID> (1,151)
2439

>  <Formula> (1,151)
C28H32O15

>  <MolWeight> (1,151)
608.54468

>  <Cat> (1,151)
S2292

>  <Name> (1,151)
Diosmin

>  <Synonyms> (1,151)
N/A

>  <Target> (1,151)
Others

>  <Form> (1,151)
Free Base

>  <CAS> (1,151)
520-27-4

>  <URL> (1,151)
http://www.selleckchem.com/products/Diosmin.html

$$$$
Itraconazole.cdx
csChFnd80/03062013462D

 49 55  0  0  0  0  0  0  0  0999 V2000
   13.1467    4.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7467    4.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0467    2.9075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7467    1.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1467    1.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8467    2.9075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2419    2.9075    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6516    2.9075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9419    1.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3419    1.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0419    2.9075    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.3419    4.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9419    4.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4370    2.9075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1370    1.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5370    1.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2370    2.9075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5370    4.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1370    4.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6321    2.9075    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.4550    1.7749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7865    2.2075    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.7865    3.6075    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.4550    4.0402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0239    0.4481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.9152    1.3875    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   28.1897    1.9550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7694    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3184    1.1349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9540    4.1158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5589    4.1158    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7360    5.2484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4045    4.8158    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4045    3.4158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7360    2.9831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0421    6.1681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0522    4.4534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0622    5.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7099    5.0810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3476    3.7287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3376    2.7388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6898    3.1011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6764    2.1146    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3676    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0287    7.1546    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4114    6.9356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0470    8.1830    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0571    9.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8096    8.5373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  3  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  7  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 20  1  0  0  0  0
 21 25  2  0  0  0  0
 22 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
  8 30  1  0  0  0  0
 31 30  1  1  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 31  1  0  0  0  0
 33 36  1  1  0  0  0
 33 37  1  6  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 37  1  0  0  0  0
 42 43  1  0  0  0  0
 40 44  1  0  0  0  0
 36 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 49 45  1  0  0  0  0
M  END
>  <Mol_ID> (1,152)
2441

>  <Formula> (1,152)
C35H38Cl2N8O4

>  <MolWeight> (1,152)
705.63342

>  <Cat> (1,152)
S2476

>  <Name> (1,152)
Itraconazole (Sporanox)

>  <Synonyms> (1,152)
Sporanox

>  <Target> (1,152)
P450 (e.g. CYP17)

>  <Form> (1,152)
Free Base

>  <CAS> (1,152)
84625-61-6

>  <URL> (1,152)
http://www.selleckchem.com/products/Itraconazole(Sporanox).html

$$$$
Methacycline hydrochloride.cdx
csChFnd80/03062013462D

 35 37  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.8771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.4771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.7771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.4771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.8771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.5771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.7771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.4771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.8771    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    6.5771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.7771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.4771    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746    5.8771    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622    6.5771    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4871    3.7771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.4771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.8771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    6.5771    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9119    3.7771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.4771    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.5771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.3819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.9722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.3819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.3819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.3819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.2722    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.9722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.2722    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    7.9722    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.0771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.3771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4971    8.9622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4770    8.9622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1499    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14  9  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 13  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21 17  1  0  0  0  0
  3 22  1  0  0  0  0
 10 23  2  0  0  0  0
  7 24  2  0  0  0  0
 15 25  2  0  0  0  0
 19 26  2  0  0  0  0
  9 27  1  6  0  0  0
 14 28  1  6  0  0  0
 13 29  1  6  0  0  0
 18 30  1  6  0  0  0
 12 31  1  6  0  0  0
 11 32  1  0  0  0  0
  7  8  1  0  0  0  0
 30 33  1  0  0  0  0
 30 34  1  0  0  0  0
M  END
>  <Mol_ID> (1,153)
2444

>  <Formula> (1,153)
C22H23ClN2O8

>  <MolWeight> (1,153)
478.87962

>  <Cat> (1,153)
S2527

>  <Name> (1,153)
Methacycline hydrochloride (Physiomycine)

>  <Synonyms> (1,153)
Adriamicina, Ciclobiotic, Germiciclin, Londomycin, Metacyclin hydrochloride, Metadomus, Methacycline 

>  <Target> (1,153)
Antifection

>  <Form> (1,153)
Hydrochloride 

>  <CAS> (1,153)
3963-95-9

>  <URL> (1,153)
http://www.selleckchem.com/products/Methacycline-hydrochloride-Physiomycine.html

$$$$
7-Aminocephalosporanic acid.cdx
csChFnd80/03062013462D

 19 20  0  0  0  0  0  0  0  0999 V2000
    2.3865    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3865    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5990    0.7000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8114    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8114    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5990    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9865    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9865    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5990    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3907    5.5927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8072    5.5927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0196    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2278    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4361    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6443    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4361    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.7865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.4135    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3865    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  2  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
  7 17  2  0  0  0  0
  8 18  1  6  0  0  0
  2 19  1  1  0  0  0
  5 12  1  0  0  0  0
  6  9  1  0  0  0  0
M  END
>  <Mol_ID> (1,154)
2445

>  <Formula> (1,154)
C10H12N2O5S

>  <MolWeight> (1,154)
272.27768

>  <Cat> (1,154)
S2530

>  <Name> (1,154)
7-Aminocephalosporanic acid

>  <Synonyms> (1,154)
7-ACA 

>  <Target> (1,154)
Others

>  <Form> (1,154)
Free Base

>  <CAS> (1,154)
957-68-6

>  <URL> (1,154)
http://www.selleckchem.com/products/7-Aminocephalosporanic-acid.html

$$$$
untitled.cdx
csChFnd80/03062013462D

 29 31  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7024    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8951    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.0073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.0976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    4.1976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    6.2903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    0.0024    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    0.0024    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  5  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 10 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 10  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 15 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 22  1  0  0  0  0
 23 28  1  0  0  0  0
 25 29  1  0  0  0  0
M  END
>  <Mol_ID> (1,155)
2449

>  <Formula> (1,155)
C19H12F4N4O2

>  <MolWeight> (1,155)
404.3177928

>  <Cat> (1,155)
S6005

>  <Name> (1,155)
VX-702

>  <Synonyms> (1,155)
N/A

>  <Target> (1,155)
p38 MAPK 

>  <Form> (1,155)
Free Base

>  <CAS> (1,155)
745833-23-2

>  <URL> (1,155)
http://www.selleckchem.com/products/VX-702.html

$$$$
PK-1587.cdx
csChFnd80/03062013462D

 45 50  0  0  0  0  0  0  0  0999 V2000
    3.6331    5.5903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    3.4903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    5.5903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    7.6854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    8.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    9.7854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455   10.4854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    9.7854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    8.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    1.3951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    1.3951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    3.4878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7364    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9488    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9488    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7364    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1571    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3653    3.4927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1571    5.5854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3653    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5777    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7902    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7902    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5777    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9984    1.3951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.2066    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9984    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  8  1  0  0  0  0
  7 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18  7  1  0  0  0  0
  4 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 19  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 26 29  2  0  0  0  0
 28 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 28  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 36  1  0  0  0  0
 40 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
M  END
>  <Mol_ID> (1,156)
2454

>  <Formula> (1,156)
C32H41N9O4

>  <MolWeight> (1,156)
615.72584

>  <Cat> (1,156)
S2628

>  <Name> (1,156)
PF-05212384 (PKI-587)

>  <Synonyms> (1,156)
N/A 

>  <Target> (1,156)
mTOR, PI3K

>  <Form> (1,156)
Free Base

>  <CAS> (1,156)
1197160-78-3

>  <URL> (1,156)
http://www.selleckchem.com/products/pki587.html

$$$$
3.cdx
csChFnd80/03062013462D

 37 41  0  0  0  0  0  0  0  0999 V2000
    3.5495    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2495    3.6289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6495    3.6289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3495    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6495    6.0538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2495    6.0538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7447    4.8413    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4447    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8447    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5447    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8447    6.0538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4447    6.0538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9398    4.8413    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6374    6.0496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6374    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9398    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0325    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7325    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1325    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8325    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1325    4.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7325    4.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2277    3.6331    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.0349    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2474    0.5124    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.3349    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.8225    1.9124    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3315    5.9739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1413    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3315    3.7087    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7626    2.3818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3495    7.2662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6495    8.4786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2495    8.4786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5495    7.2662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  8  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 18  1  0  0  0  0
 21 24  1  0  0  0  0
 19 25  1  0  0  0  0
  7 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32  7  1  0  0  0  0
 32 33  1  0  0  0  0
  5 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37  6  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
M  END
>  <Mol_ID> (1,157)
2455

>  <Formula> (1,157)
C26H24F4N6O

>  <MolWeight> (1,157)
512.5019728

>  <Cat> (1,157)
S2157

>  <Name> (1,157)
Taladegib (LY2940680)

>  <Synonyms> (1,157)
N/A

>  <Target> (1,157)
Hedgehog, Smoothened

>  <Form> (1,157)
Free Base

>  <CAS> (1,157)
1258861-20-9

>  <URL> (1,157)
http://www.selleckchem.com/products/ly2940680.html

$$$$
NU-7441(KU-57788).cdx
csChFnd80/03062013462D

 30 35  0  0  0  0  0  0  0  0999 V2000
    3.6331    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    8.3903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6949    2.8025    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.9093    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9093    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1218    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3342    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3342    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1218    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  2 11  1  0  0  0  0
  6 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 11  1  0  0  0  0
  7 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 23 18  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 22 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 25  1  0  0  0  0
M  END
>  <Mol_ID> (1,158)
2458

>  <Formula> (1,158)
C25H19NO3S

>  <MolWeight> (1,158)
413.48826

>  <Cat> (1,158)
S2638

>  <Name> (1,158)
NU7441(KU-57788)

>  <Synonyms> (1,158)
N/A 

>  <Target> (1,158)
DNA-PK, PI3K

>  <Form> (1,158)
Free Base

>  <CAS> (1,158)
503468-95-9 

>  <URL> (1,158)
http://www.selleckchem.com/products/nu7441.html

$$$$
SCH 900776.cdx
csChFnd80/03062013462D

 23 26  0  0  0  0  0  0  0  0999 V2000
    5.9324    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9324    4.8951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1449    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3573    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3573    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1449    6.9951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1449    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9324    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9324    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1449    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3573    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3573    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5655    6.9927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5655    4.1976    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    6.8538    8.3645    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4614    8.5109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8920    7.2319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5274    6.9419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4870    7.8786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2745    7.1786    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5656    5.8092    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9579    5.6629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.7461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  7  3  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  7  1  0  0  0  0
  5 13  1  0  0  0  0
  4 14  1  0  0  0  0
  6 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17  1  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 18  1  0  0  0  0
 20 23  1  0  0  0  0
M  END
>  <Mol_ID> (1,159)
2459

>  <Formula> (1,159)
C15H18BrN7

>  <MolWeight> (1,159)
376.25432

>  <Cat> (1,159)
S2735

>  <Name> (1,159)
MK-8776 (SCH 900776)

>  <Synonyms> (1,159)
N/A

>  <Target> (1,159)
CHK

>  <Form> (1,159)
Free Base

>  <CAS> (1,159)
891494-63-6

>  <URL> (1,159)
http://www.selleckchem.com/products/sch-900776.html

$$$$
Meclizine dihydrochloride.cdx
csChFnd80/03062013462D

 30 31  0  0  0  0  0  0  0  0999 V2000
    1.2082    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.9903    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1951    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0496    4.8927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    6.2927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9620    3.4964    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.5620    3.4964    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14  9  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
 20 22  1  0  0  0  0
  8 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
M  END
>  <Mol_ID> (1,160)
2462

>  <Formula> (1,160)
C25H29Cl3N2

>  <MolWeight> (1,160)
463.87016

>  <Cat> (1,160)
S1986

>  <Name> (1,160)
Meclizine dihydrochloride

>  <Synonyms> (1,160)
N/A

>  <Target> (1,160)
Others

>  <Form> (1,160)
Dihydrochloride

>  <CAS> (1,160)
1104-22-9

>  <URL> (1,160)
http://www.selleckchem.com/products/meclizine-dihydrochloride.html

$$$$
Procarbazine Hydrochloride.cdx
csChFnd80/03062013462D

 17 16  0  0  0  0  0  0  0  0999 V2000
    4.8497    3.6878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.2829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    1.5805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.2829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    3.6878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    4.3902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.3878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.6878    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.3878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.7878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.7878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    1.5829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    2.2829    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    1.5829    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    2.2829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1487    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  7 12  2  0  0  0  0
  4 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Mol_ID> (1,161)
2463

>  <Formula> (1,161)
C12H20ClN3O

>  <MolWeight> (1,161)
257.7597

>  <Cat> (1,161)
S1995

>  <Name> (1,161)
Procarbazine hydrochloride (Matulane)

>  <Synonyms> (1,161)
N/A 

>  <Target> (1,161)
DNA/RNA

>  <Form> (1,161)
Hydrochloride

>  <CAS> (1,161)
366-70-1

>  <URL> (1,161)
http://www.selleckchem.com/products/procarbazine-hydrochloride-matulane.html

$$$$
Flubendazole.cdx
csChFnd80/03062013462D

 23 25  0  0  0  0  0  0  0  0999 V2000
    3.6331    6.0298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.7298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    8.1249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    6.0322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.7298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.0298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.6298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    3.9298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.6298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.6322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    3.9322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    4.6322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.0322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.9322    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.5573    2.5628    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9496    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5190    3.6954    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6472    1.2082    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0423    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7399    2.4165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7399    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1350    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  1  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  1  1  0  0  0  0
  4 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  4  1  0  0  0  0
  7 15  1  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 12  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <Mol_ID> (1,162)
2469

>  <Formula> (1,162)
C16H12FN3O3

>  <MolWeight> (1,162)
313.2831832

>  <Cat> (1,162)
S1837

>  <Name> (1,162)
Flubendazole (Flutelmium)

>  <Synonyms> (1,162)
N/A 

>  <Target> (1,162)
Others

>  <Form> (1,162)
Free Base

>  <CAS> (1,162)
31430-15-6

>  <URL> (1,162)
http://www.selleckchem.com/products/flubendazole-flutelmium.html

$$$$
Clindamycin phosphate.cdx
csChFnd80/03062013462D

 31 32  0  0  0  0  0  0  0  0999 V2000
    4.0034    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0034    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2158    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4282    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4282    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2158    4.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2158    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4282    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6407    0.7000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.6407    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8531    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.0655    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0655    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8531    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2738    2.7976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.5527    2.2281    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4895    3.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7895    4.4810    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.4201    4.1899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7951    2.1024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7951    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2158    6.2951    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.3570    5.7555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0076    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8428    0.8635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7445    5.9013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3119    7.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3951    4.8976    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.3951    6.2976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3951    3.4976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  6  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  4  1  0  0  0  0
  9 11  1  1  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 10 14  1  6  0  0  0
 15 13  1  6  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 15  1  0  0  0  0
  2 20  1  6  0  0  0
  1 21  1  1  0  0  0
  6 22  1  1  0  0  0
 18 23  1  1  0  0  0
 22 24  1  0  0  0  0
 16 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 21 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  2  0  0  0  0
M  END
>  <Mol_ID> (1,163)
2472

>  <Formula> (1,163)
C18H34ClN2O8PS

>  <MolWeight> (1,163)
504.962921

>  <Cat> (1,163)
S2048

>  <Name> (1,163)
Clindamycin phosphate

>  <Synonyms> (1,163)
N/A

>  <Target> (1,163)
Antifection

>  <Form> (1,163)
Free Base

>  <CAS> (1,163)
24729-96-2

>  <URL> (1,163)
http://www.selleckchem.com/products/clindamycin-phosphate.html

$$$$
CCT137690.cdx
csChFnd80/03062013462D

 36 41  0  0  0  0  0  0  0  0999 V2000
    2.2115    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2115    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6364    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6364    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9679    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7908    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9679    2.5326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0033    2.7976    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    8.1859    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6364    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6364    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    6.9951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2115    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2115    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8859    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2859    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9859    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2859    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8859    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3811    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0811    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4811    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1811    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.4811    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0811    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5762    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    9.0879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694   10.4802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000   10.7713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.5588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    8.5184    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1325   12.0458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  1 10  1  0  0  0  0
  8 11  1  0  0  0  0
  6 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
 11 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 11  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 23  1  0  0  0  0
 26 29  1  0  0  0  0
 15 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 31  2  0  0  0  0
 33 36  1  0  0  0  0
M  END
>  <Mol_ID> (1,164)
2476

>  <Formula> (1,164)
C26H31BrN8O

>  <MolWeight> (1,164)
551.48134

>  <Cat> (1,164)
S2744

>  <Name> (1,164)
CCT137690

>  <Synonyms> (1,164)
N/A

>  <Target> (1,164)
Aurora Kinase

>  <Form> (1,164)
Free Base

>  <CAS> (1,164)
1095382-05-0

>  <URL> (1,164)
http://www.selleckchem.com/products/cct137690.html

$$$$
P22077.cdx
csChFnd80/03062013462D

 20 21  0  0  0  0  0  0  0  0999 V2000
    1.2618    3.6240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9618    2.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3312    2.7027    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4775    4.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1985    4.6644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3923    1.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.9863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2152    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9075    6.0338    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.8974    7.0238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5552    6.3962    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.6899    4.7950    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.9024    4.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9024    2.6950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1148    1.9950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3273    2.6950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3273    4.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1148    4.7950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1148    6.1950    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.5397    1.9950    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  1  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  5  9  1  0  0  0  0
  4 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 18 19  1  0  0  0  0
 16 20  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <Mol_ID> (1,165)
2477

>  <Formula> (1,165)
C12H7F2NO3S2

>  <MolWeight> (1,165)
315.3156864

>  <Cat> (1,165)
S7133

>  <Name> (1,165)
P22077

>  <Synonyms> (1,165)
N/A

>  <Target> (1,165)
DUB

>  <Form> (1,165)
Free Base

>  <CAS> (1,165)
1247819-59-5

>  <URL> (1,165)
http://www.selleckchem.com/products/p22077.html

$$$$
PR-619.cdx
csChFnd80/03062013462D

 14 14  0  0  0  0  0  0  0  0999 V2000
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.7976    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.7976    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    1.3976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  4  8  1  0  0  0  0
  1  9  1  0  0  0  0
  5 12  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  3  0  0  0  0
 12 13  1  0  0  0  0
 13 14  3  0  0  0  0
M  END
>  <Mol_ID> (1,166)
2478

>  <Formula> (1,166)
C7H5N5S2

>  <MolWeight> (1,166)
223.2781

>  <Cat> (1,166)
S7130

>  <Name> (1,166)
PR-619

>  <Synonyms> (1,166)
N/A

>  <Target> (1,166)
DUB

>  <Form> (1,166)
Free Base

>  <CAS> (1,166)
2645-32-1

>  <URL> (1,166)
http://www.selleckchem.com/products/pr-619.html

$$$$
Wnt-C59 (C59).cdx
csChFnd80/03062013462D

 29 32  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.1976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7322    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9446    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1571    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1571    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9446    4.8976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7322    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  2  8  1  0  0  0  0
  7  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  7  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 18  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 24  1  0  0  0  0
M  END
>  <Mol_ID> (1,167)
2479

>  <Formula> (1,167)
C25H21N3O

>  <MolWeight> (1,167)
379.45374

>  <Cat> (1,167)
S7037

>  <Name> (1,167)
Wnt-C59 (C59)

>  <Synonyms> (1,167)
N/A

>  <Target> (1,167)
Wnt/beta-catenin

>  <Form> (1,167)
Free Base

>  <CAS> (1,167)
1243243-89-1

>  <URL> (1,167)
http://www.selleckchem.com/products/wnt-c59-c59.html

$$$$
NLG-919.cdx
csChFnd80/03062013462D

 21 24  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.6852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5035    2.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8958    2.0694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4653    3.3484    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.9341    0.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9745    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1869    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8299    3.6384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7635    2.6016    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.1281    2.8917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3323    1.2748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0649    1.8513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4343    2.1424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8669    3.4739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9301    4.5143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5607    4.2232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  4  1  0  0  0  0
  7 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  8  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 15  1  0  0  0  0
M  END
>  <Mol_ID> (1,168)
2483

>  <Formula> (1,168)
C18H22N2O

>  <MolWeight> (1,168)
282.38008

>  <Cat> (1,168)
S7111

>  <Name> (1,168)
NLG919

>  <Synonyms> (1,168)
N/A

>  <Target> (1,168)
IDO

>  <Form> (1,168)
Free Base

>  <CAS> (1,168)
1402836-58-1

>  <URL> (1,168)
http://www.selleckchem.com/products/nlg919.html

$$$$

csChFnd80/03062013462D

 37 40  0  0  0  0  0  0  0  0999 V2000
    1.2082    8.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    7.0438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.3438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    7.0438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    8.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    9.1438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.3438    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    7.0438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    8.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    9.1438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    6.3438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    7.0438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    8.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    9.1438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3462    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    6.3462    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.1290    6.7958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5290    6.7958    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   18.9290    6.7958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5290    8.1958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5290    5.3958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5498    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5498    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7622    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1871    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1871    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9167    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6077    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
  2 15  1  0  0  0  0
 12 16  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 18 21  2  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 22  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 26  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 30  1  0  0  0  0
 23 36  1  0  0  0  0
 33 37  1  0  0  0  0
M  END
>  <Mol_ID> (1,169)
2485

>  <Formula> (1,169)
C26H24N6O4S

>  <MolWeight> (1,169)
516.57156

>  <Cat> (1,169)
S4236

>  <Name> (1,169)
Proflavine Hemisulfate

>  <Synonyms> (1,169)
N/A

>  <Target> (1,169)
Antifection

>  <Form> (1,169)
Sulfate

>  <CAS> (1,169)
1811-28-5

>  <URL> (1,169)
http://www.selleckchem.com/products/proflavine-hemisulfate.html

$$$$
Sodium ascorbate.cdx
csChFnd80/03062013462D

 14 13  0  0  0  0  0  0  0  0999 V2000
    3.5442    4.2732    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5442    2.8683    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8803    2.4342    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.7061    3.5707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8803    4.7073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1061    3.5707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3129    1.1027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4116    2.0454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4116    5.0961    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1326    4.5266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.3495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5579    6.4884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7632    5.6559    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5613    0.0000    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  4  6  2  0  0  0  0
  3  7  1  0  0  0  0
  2  8  1  0  0  0  0
  1  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  9 12  1  6  0  0  0
  1 13  1  6  0  0  0
M  END
>  <Mol_ID> (1,170)
2486

>  <Formula> (1,170)
C6H10NaO6

>  <MolWeight> (1,170)
201.12977

>  <Cat> (1,170)
S4245

>  <Name> (1,170)
Sodium ascorbate

>  <Synonyms> (1,170)
N/A

>  <Target> (1,170)
Vitamin

>  <Form> (1,170)
Sodium Salt

>  <CAS> (1,170)
134-03-2

>  <URL> (1,170)
http://www.selleckchem.com/products/sodium-ascorbate.html

$$$$
Clodronate disodium.cdx
csChFnd80/03062013462D

 13 10  0  0  0  0  0  0  0  0999 V2000
    4.8849    0.9900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2937    2.1740    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    3.5053    2.1740    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    5.8748    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.9093    0.0144    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.1297    1.0510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5937    3.3864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4634    2.9433    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.6693    1.0510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2053    3.3864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3356    2.9433    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0275    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    9.1463    2.9543    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  2  0  0  0  0
  2  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  2  0  0  0  0
  3 11  1  0  0  0  0
M  END
>  <Mol_ID> (1,171)
2488

>  <Formula> (1,171)
CH2Cl2Na2O6P2

>  <MolWeight> (1,171)
288.856042

>  <Cat> (1,171)
S4108

>  <Name> (1,171)
Clodronate Disodium

>  <Synonyms> (1,171)
N/A

>  <Target> (1,171)
Others

>  <Form> (1,171)
Disodium salt

>  <CAS> (1,171)
22560-50-5, 10596-23-3(free base)

>  <URL> (1,171)
http://www.selleckchem.com/products/clodronate-disodium.html

$$$$
DBeQ.cdx
csChFnd80/03062013462D

 26 29  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
  7 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 21  1  0  0  0  0
M  END
>  <Mol_ID> (1,172)
2490

>  <Formula> (1,172)
C22H20N4

>  <MolWeight> (1,172)
340.421

>  <Cat> (1,172)
S7199

>  <Name> (1,172)
DBeQ

>  <Synonyms> (1,172)
N/A

>  <Target> (1,172)
p97

>  <Form> (1,172)
Free Base

>  <CAS> (1,172)
177355-84-9

>  <URL> (1,172)
http://www.selleckchem.com/products/dbeq.html

$$$$
GDC-0152.cdx
csChFnd80/03062013462D

 35 38  0  0  0  0  0  0  0  0999 V2000
   10.7475    8.9928    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.4475   10.2052    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.8169    9.9141    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9632    8.5217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6842    7.9523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1756    7.8217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3880    8.5217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6005    7.8216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6005    6.4215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3880    5.7214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1754    6.4215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3931    6.5829    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0616    6.1504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7705    4.7810    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.0212    7.0872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2096    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6338    2.8124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0080    2.5203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7104    3.7369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    4.2097    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2747    6.3097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8454    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8454    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2787    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2787    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9099    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6372    2.8099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  1  5  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  6 11  2  0  0  0  0
  4  6  1  0  0  0  0
  5 12  1  0  0  0  0
 12 13  1  0  0  0  0
 14 13  1  6  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 14  1  0  0  0  0
 16 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  1  6  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 24  1  0  0  0  0
 23 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 31 35  1  1  0  0  0
M  END
>  <Mol_ID> (1,173)
2491

>  <Formula> (1,173)
C25H34N6O3S

>  <MolWeight> (1,173)
498.64086

>  <Cat> (1,173)
S7010

>  <Name> (1,173)
GDC-0152

>  <Synonyms> (1,173)
N/A

>  <Target> (1,173)
IAP

>  <Form> (1,173)
Free Base

>  <CAS> (1,173)
873652-48-3

>  <URL> (1,173)
http://www.selleckchem.com/products/gdc-0152.html

$$$$
E-64.cdx
csChFnd80/03062013462D

 25 25  0  0  0  0  0  0  0  0999 V2000
    3.8344    6.3003    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4268    6.2983    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1363    5.0946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0468    7.0003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2144    6.9983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2595    6.3002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0468    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2144    8.3961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4718    7.0001    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6843    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4718    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6843    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8967    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6843    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4719    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8967    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6843   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4719    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2594    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2594    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0470    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8345    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6221    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8345    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  2  5  1  1  0  0  0
  2  3  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
 10  6  1  1  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
M  END
>  <Mol_ID> (1,174)
2492

>  <Formula> (1,174)
C15H27N5O5

>  <MolWeight> (1,174)
357.40538

>  <Cat> (1,174)
S7379

>  <Name> (1,174)
E-64

>  <Synonyms> (1,174)
N/A

>  <Target> (1,174)
Cysteine Protease

>  <Form> (1,174)
Free Base

>  <CAS> (1,174)
66701-25-5

>  <URL> (1,174)
http://www.selleckchem.com/products/e-64.html

$$$$
PYR 41.cdx
csChFnd80/03062013462D

 27 29  0  0  0  0  0  0  0  0999 V2000
    5.9430    6.3344    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9430    4.9344    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    4.5017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0974    5.6344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    6.7670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7056    8.0939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7056    3.1749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8143    4.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5353    4.6838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4027    3.8609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5490    2.4685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8280    1.8991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9606    2.7220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4204    1.6485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5662    0.2610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1458    2.2159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0856    4.4798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4925    5.6344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1901    4.4261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6206    3.1472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6610    2.2104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8735    2.9104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5824    4.2798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5152    0.8229    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   11.6478    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2363    0.2535    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  5  6  2  0  0  0  0
  3  7  2  0  0  0  0
  2  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  8  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
  4 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 20  2  0  0  0  0
 22 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
M  END
>  <Mol_ID> (1,175)
2493

>  <Formula> (1,175)
C17H13N3O7

>  <MolWeight> (1,175)
371.30102

>  <Cat> (1,175)
S7129

>  <Name> (1,175)
PYR-41

>  <Synonyms> (1,175)
N/A

>  <Target> (1,175)
E1 Activating

>  <Form> (1,175)
Free Base

>  <CAS> (1,175)
418805-02-4

>  <URL> (1,175)
http://www.selleckchem.com/products/pyr-41.html

$$$$
CPI-169.cdx
csChFnd80/03062013462D

 37 40  0  0  0  0  0  0  0  0999 V2000
    5.2541    2.9122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0308    1.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4279    1.8376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0483    3.0926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2717    4.2574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8746    4.1672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3961    3.4713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4525    4.8701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1395    5.3560    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7608    6.7038    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4042    7.0498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7387    7.7057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0255    8.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6690    8.7435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6911    7.7417    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0697    6.3939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4263    6.0479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3345    8.0876    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.9558    9.4354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3566    7.0858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.4317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7132    6.7398    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6173    5.6468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4947    2.6035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2925    1.2181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7956    3.1209    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.8942    2.2531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1950    2.7706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2936    1.9028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5944    2.4203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7967    3.8056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6981    4.6734    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.3973    4.1559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2987    5.0238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0913    0.5175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7905    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0975    4.3231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  1  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 11  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 18 22  2  0  0  0  0
  8 23  1  0  0  0  0
  7 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 28  1  0  0  0  0
 33 34  2  0  0  0  0
 29 35  1  0  0  0  0
 35 36  1  0  0  0  0
 31 37  1  0  0  0  0
M  END
>  <Mol_ID> (1,176)
2494

>  <Formula> (1,176)
C27H36N4O5S

>  <MolWeight> (1,176)
528.66354

>  <Cat> (1,176)
S7616

>  <Name> (1,176)
CPI-169

>  <Synonyms> (1,176)
N/A

>  <Target> (1,176)
Histone Methyltransferase

>  <Form> (1,176)
Free Base

>  <CAS> (1,176)
1450655-76-1

>  <URL> (1,176)
http://www.selleckchem.com/products/cpi-169.html

$$$$
SC79.cdx
csChFnd80/03062013462D

 25 26  0  0  0  0  0  0  0  0999 V2000
    1.2124    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2726    0.7049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11  5  1  0  0  0  0
 10 12  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
  8 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 16 24  1  0  0  0  0
 18 25  3  0  0  0  0
M  END
>  <Mol_ID> (1,177)
2495

>  <Formula> (1,177)
C17H17ClN2O5

>  <MolWeight> (1,177)
364.78028

>  <Cat> (1,177)
S7863

>  <Name> (1,177)
SC79

>  <Synonyms> (1,177)
N/A

>  <Target> (1,177)
Akt

>  <Form> (1,177)
Free Base

>  <CAS> (1,177)
305834-79-1

>  <URL> (1,177)
http://www.selleckchem.com/products/sc79.html

$$$$
BI-847325.cdx
csChFnd80/03062013462D

 35 38  0  0  0  0  0  0  0  0999 V2000
    7.2436    4.8830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2436    3.4830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4561    2.7830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6685    3.4830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6685    4.8830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4561    5.5830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0000    3.0504    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8229    4.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0000    5.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4311    6.6425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4976    7.6793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7958    6.9325    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9302    9.0107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9934   10.0511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6240    9.7601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1914    8.4286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1282    7.3882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2269    8.2594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0354    2.7854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8299    2.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6243    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.0934    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2078    1.3965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6235    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2180    4.1830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5963    8.5505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0289    9.8820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0921   10.9224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7227   10.6313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2901    9.2998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5233   12.2492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8879   12.5393    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.8214   11.5025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3190   13.8661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 11  1  0  0  0  0
 12 18  1  0  0  0  0
  2 19  1  0  0  0  0
 19 20  3  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 21 25  2  0  0  0  0
  8 26  2  0  0  0  0
 18 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 18  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
M  END
>  <Mol_ID> (1,178)
2496

>  <Formula> (1,178)
C29H28N4O2

>  <MolWeight> (1,178)
464.55822

>  <Cat> (1,178)
S7843

>  <Name> (1,178)
BI-847325

>  <Synonyms> (1,178)
N/A

>  <Target> (1,178)
MEK

>  <Form> (1,178)
Free Base

>  <CAS> (1,178)
1207293-36-4

>  <URL> (1,178)
http://www.selleckchem.com/products/bi-847325.html

$$$$
AZ5104.cdx
csChFnd80/03062013462D

 36 39  0  0  0  0  0  0  0  0999 V2000
    2.2264    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2264    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4388    2.0927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6513    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6513    4.1927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4388    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4388    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5714    7.1108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1388    8.4422    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7388    8.4422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3062    7.1108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8020    9.4826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4326    9.1916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.8601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    6.8197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8595    2.0951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0677    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2801    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4926    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4926    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2801    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0677    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2801    6.2879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0719    6.9854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0719    8.3806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8637    6.2879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2801    9.0781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7008    4.8903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9090    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7008    6.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9090    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1173    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1173    0.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3255    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2801    0.6976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4884    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  7  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 11  1  0  0  0  0
  4 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  2  0  0  0  0
 20 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 18 35  1  0  0  0  0
 35 36  1  0  0  0  0
M  END
>  <Mol_ID> (1,179)
2497

>  <Formula> (1,179)
C27H31N7O2

>  <MolWeight> (1,179)
485.58074

>  <Cat> (1,179)
S7298

>  <Name> (1,179)
AZ5104

>  <Synonyms> (1,179)
N/A

>  <Target> (1,179)
EGFR

>  <Form> (1,179)
Free Base

>  <CAS> (1,179)
1421373-98-9

>  <URL> (1,179)
http://www.selleckchem.com/products/az5104.html

$$$$
Xanthohumol.cdx
csChFnd80/03062013462D

 26 27  0  0  0  0  0  0  0  0999 V2000
    1.2124    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    4.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    4.9098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    6.3098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    7.0098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    8.4098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    9.1097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    9.1097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    4.9073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    0.7024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    4.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    4.9024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4997    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7164    4.9024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7164    6.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4997    7.0098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    6.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9288    7.0073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  1 12  1  0  0  0  0
  3 13  1  0  0  0  0
 13 14  1  0  0  0  0
  5 15  1  0  0  0  0
  4 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 20  1  0  0  0  0
 23 26  1  0  0  0  0
M  CFW   8 B_NG_STER 2
M  END
>  <Mol_ID> (1,180)
2498

>  <Formula> (1,180)
C21H22O5

>  <MolWeight> (1,180)
354.39638

>  <Cat> (1,180)
S7889

>  <Name> (1,180)
Xanthohumol

>  <Synonyms> (1,180)
N/A

>  <Target> (1,180)
COX

>  <Form> (1,180)
Free Base

>  <CAS> (1,180)
6754-58-1

>  <URL> (1,180)
http://www.selleckchem.com/products/xanthohumol.html

$$$$
LRRK2-IN-1.cdx
csChFnd80/03062013462D

 42 47  0  0  0  0  0  0  0  0999 V2000
    4.8413   12.5854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413   11.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538   10.4854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662   11.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662   12.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538   13.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3608   10.3125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7257   10.6241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3331   11.8854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7257   13.1468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3608   13.4583    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0492   14.8232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0492    8.9476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5985   14.2413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5143    9.4673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9104    9.5720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5178   10.8333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7292   11.9900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289   10.4854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    9.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    9.0879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    4.1976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11  5  1  0  0  0  0
 11 12  1  0  0  0  0
  7 13  1  0  0  0  0
 10 14  2  0  0  0  0
  8 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18  9  1  0  0  0  0
  2 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 20  1  0  0  0  0
 21 26  1  0  0  0  0
 26 27  1  0  0  0  0
 23 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 29  1  0  0  0  0
 33 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 36  1  0  0  0  0
 39 42  1  0  0  0  0
M  END
>  <Mol_ID> (1,181)
2500

>  <Formula> (1,181)
C31H38N8O3

>  <MolWeight> (1,181)
570.68522

>  <Cat> (1,181)
S7584

>  <Name> (1,181)
LRRK2-IN-1

>  <Synonyms> (1,181)
N/A

>  <Target> (1,181)
LRRK2

>  <Form> (1,181)
Free Base

>  <CAS> (1,181)
1234480-84-2

>  <URL> (1,181)
http://www.selleckchem.com/products/lrrk2-in-1.html

$$$$
NPS-1034.cdx
csChFnd80/03062013462D

 41 46  0  0  0  0  0  0  0  0999 V2000
    3.5661    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5661    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7786    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9910    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9910    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7786    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2347    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4118    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2347    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8020    3.8641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7388    4.9045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3062    6.2360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    6.5271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.4867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4326    4.1552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7786    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9910    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2034    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4159    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4159    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2034    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9910    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7786    7.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.6283    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8407    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0532    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8407    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3321    6.4306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2689    7.4710    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.5689    8.6834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1995    8.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1591    9.3291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1384    9.9624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5307   10.1087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1001   11.3877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2772   12.5203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8849   12.3740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3155   11.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8467   13.7993    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.6613    7.3246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6222    5.0659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  2  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
  6 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
 22 23  1  0  0  0  0
 20 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 26 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 26  1  0  0  0  0
 31 32  2  0  0  0  0
 30 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 33  1  0  0  0  0
 36 39  1  0  0  0  0
 29 40  1  0  0  0  0
 28 41  1  0  0  0  0
M  END
>  <Mol_ID> (1,182)
2502

>  <Formula> (1,182)
C31H23F2N5O3

>  <MolWeight> (1,182)
551.5428264

>  <Cat> (1,182)
S7669

>  <Name> (1,182)
NPS-1034

>  <Synonyms> (1,182)
N/A

>  <Target> (1,182)
c-Met

>  <Form> (1,182)
Free Base

>  <CAS> (1,182)
1221713-92-3

>  <URL> (1,182)
http://www.selleckchem.com/products/nps-1034.html

$$$$
S2597-Oseltamivir phosphate.cdx
csChFnd80/03062013462D

 27 26  0  0  0  0  0  0  0  0999 V2000
    4.8497    5.1610    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    3.7561    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0664    3.0537    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2831    3.7561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    5.1610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    5.8634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    5.8610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    5.1610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    5.8610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    5.1610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    7.2610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    1.6537    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.8610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.1610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.8610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.7610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.0610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.1610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.0561    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.6512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.9512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.9512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1243    1.4000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   12.1243    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5243    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7243    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1243    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  7 11  2  0  0  0  0
  3 12  1  6  0  0  0
  1 13  1  6  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 15 18  1  0  0  0  0
  2 19  1  1  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 23 27  1  0  0  0  0
M  END
>  <Mol_ID> (1,183)
2505

>  <Formula> (1,183)
C16H31N2O8P

>  <MolWeight> (1,183)
410.399701

>  <Cat> (1,183)
S2597

>  <Name> (1,183)
Oseltamivir Phosphate

>  <Synonyms> (1,183)
N/A

>  <Target> (1,183)
Antifection

>  <Form> (1,183)
Phosphate salt

>  <CAS> (1,183)
204255-11-8

>  <URL> (1,183)
http://www.selleckchem.com/products/oseltamivir-phosphate-Tamiflu.html

$$$$
S4117.cdx
csChFnd80/03062013462D

 18 16  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.5788    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3361    2.7398    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1619    3.8764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3361    5.0130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5619    3.8764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2619    5.0888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6619    5.0888    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6504    1.4000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    7.6504    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2504    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0504    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6504    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9096    5.0610    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   11.9096    3.6610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5096    5.0610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3096    5.0610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9096    6.4610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  1  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  2  0  0  0  0
M  END
>  <Mol_ID> (1,184)
2506

>  <Formula> (1,184)
C5H15N3O8P2

>  <MolWeight> (1,184)
307.135422

>  <Cat> (1,184)
S4117

>  <Name> (1,184)
Histamine Phosphate

>  <Synonyms> (1,184)
N/A

>  <Target> (1,184)
Histamine Receptor

>  <Form> (1,184)
Free Base

>  <CAS> (1,184)
51-74-1

>  <URL> (1,184)
http://www.selleckchem.com/products/histamine-phosphate.html

$$$$
AMI-1.cdx
csChFnd80/03062013462D

 36 39  0  0  0  0  0  0  0  0999 V2000
    3.6331    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.5879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.3951    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    1.3951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    1.3951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    3.4878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5282    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7406    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7406    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5282    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9531    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9531    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7406    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5282    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7406    7.6879    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   18.1613    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5324    8.3854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0905    9.0355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4399    9.4083    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
   17.1245    7.5111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2166    2.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.6951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3951    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  6 11  1  0  0  0  0
  2 12  1  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 21  1  0  0  0  0
 25 27  1  0  0  0  0
 23 28  1  0  0  0  0
 27 29  2  0  0  0  0
 27 30  1  0  0  0  0
 27 32  2  0  0  0  0
 12 33  2  0  0  0  0
 12 34  2  0  0  0  0
 12 35  1  0  0  0  0
 30 31  1  0  0  0  0
 35 36  1  0  0  0  0
M  END
>  <Mol_ID> (1,185)
2508

>  <Formula> (1,185)
C21H14N2Na2O9S2

>  <MolWeight> (1,185)
548.4534

>  <Cat> (1,185)
S7884

>  <Name> (1,185)
AMI-1

>  <Synonyms> (1,185)
N/A

>  <Target> (1,185)
Histone Methyltransferase

>  <Form> (1,185)
disodium salt

>  <CAS> (1,185)
20324-87-2

>  <URL> (1,185)
http://www.selleckchem.com/products/ami-1.html

$$$$
GDC0623.cdx
csChFnd80/03062013462D

 25 27  0  0  0  0  0  0  0  0999 V2000
    7.2494    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2494    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4618    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    4.8927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4618    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0057    4.4601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8286    5.5927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0057    6.7253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4618    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6700    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6700    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8825    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0949    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0949    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8825    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4618    0.0024    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.3031    0.0024    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8329    4.8927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  2  0  0  0  0
  3 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
 12 17  1  0  0  0  0
 14 18  1  0  0  0  0
  2 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 19 25  2  0  0  0  0
M  END
>  <Mol_ID> (1,186)
2509

>  <Formula> (1,186)
C16H14FIN4O3

>  <MolWeight> (1,186)
456.2102332

>  <Cat> (1,186)
S7553

>  <Name> (1,186)
GDC-0623

>  <Synonyms> (1,186)
G-868

>  <Target> (1,186)
MEK

>  <Form> (1,186)
Free Base

>  <CAS> (1,186)
1168091-68-6

>  <URL> (1,186)
http://www.selleckchem.com/products/gdc-0623.html

$$$$
G007-LK.cdx
csChFnd80/03062013462D

 37 41  0  0  0  0  0  0  0  0999 V2000
   12.6080    2.2771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0358    0.9441    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.4358    0.9391    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.8732    2.2691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7435    3.0960    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7485    4.4911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2016    2.6955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2826    2.7129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2425    1.7831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9172    2.2189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4917    3.5527    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0917    3.5527    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6520    2.2189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7802    1.3900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3231    1.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2872    2.7360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9537    2.3098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6560    0.9418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6919    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0254    0.4262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3271    0.5170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0941    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.9592    5.1941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9592    6.5941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7485    7.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5378    6.5941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5378    5.1941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3287    4.4981    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   17.2386    1.7550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.5717    2.1829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8676    3.5512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8305    4.4917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4975    4.0638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1960    3.9776    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   21.2294    3.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4909    5.3412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.9011    2.6140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  5  6  1  0  0  0  0
  4  7  1  0  0  0  0
  1  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  3  0  0  0  0
  6 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27  6  1  0  0  0  0
 27 28  1  0  0  0  0
  7 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33  7  1  0  0  0  0
 31 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
 34 37  2  0  0  0  0
M  END
>  <Mol_ID> (1,187)
2510

>  <Formula> (1,187)
C25H16ClN7O3S

>  <MolWeight> (1,187)
529.95764

>  <Cat> (1,187)
S7239

>  <Name> (1,187)
G007-LK

>  <Synonyms> (1,187)
N/A

>  <Target> (1,187)
PARP

>  <Form> (1,187)
Free Base

>  <CAS> (1,187)
1380672-07-0

>  <URL> (1,187)
http://www.selleckchem.com/products/g007-lk.html

$$$$
AI-10-49.cdx
csChFnd80/03062013462D

 47 52  0  0  0  0  0  0  0  0999 V2000
    3.3127    2.3621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0241    1.1800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4240    1.1924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1132    2.4110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4025    3.6172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0025    3.6048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4800    2.7143    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6021    4.1288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3300    4.6659    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8278    4.7952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9189    2.3978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1797    1.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4515    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3800    0.4555    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9120    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.0346    4.1269    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2407    4.8377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2164    6.2585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0097    6.9268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8035    6.2161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4421    6.9250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6142    6.2077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8487    6.8789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0344    6.1533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2623    6.8210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4512    6.0934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6774    6.7601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.8671    6.0320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8314    4.6327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0256    3.9019    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.2555    4.5706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2913    5.9702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0972    6.7010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4455    3.8424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5562    2.4468    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.9177    2.1208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6485    3.3149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7386    4.3789    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.5865    0.8908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9860    0.8550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7168    2.0491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0480    3.2791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.1115    2.0135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.8397    3.2034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.0297    2.4752    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   29.6497    3.9317    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   31.5680    4.3934    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  8 10  1  0  0  0  0
  1 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 10 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 10  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 28  1  0  0  0  0
 31 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 34  2  0  0  0  0
 36 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 37  1  0  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 44 47  1  0  0  0  0
M  END
>  <Mol_ID> (1,188)
2511

>  <Formula> (1,188)
C30H22F6N6O5

>  <MolWeight> (1,188)
660.5232992

>  <Cat> (1,188)
S7814

>  <Name> (1,188)
AI-10-49

>  <Synonyms> (1,188)
N/A

>  <Target> (1,188)
Others

>  <Form> (1,188)
Free Base

>  <CAS> (1,188)
1256094-72-0

>  <URL> (1,188)
http://www.selleckchem.com/products/ai-10-49.html

$$$$
PF-4989216.cdx
csChFnd80/03062013462D

 27 30  0  0  0  0  0  0  0  0999 V2000
    3.9599    7.1093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3627    5.7685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7623    5.7372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2246    7.0587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1106    7.9067    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6430    7.5699    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5177    4.6584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5570    4.5905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5607    7.4601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6494    6.5799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8230    7.3432    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4596    8.6953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0615    8.6953    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9591    3.3246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7566    2.1738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1518    2.2891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7496    3.5550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9522    4.7057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5687    3.2097    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.9465    1.1424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6767    3.5500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7388    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3825    8.9455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0611    9.4077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.4944    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2604    7.1188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5819    6.6566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13  9  2  0  0  0  0
  8 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18  8  1  0  0  0  0
 14 19  1  0  0  0  0
 16 20  1  0  0  0  0
  7 21  3  0  0  0  0
 20 22  3  0  0  0  0
  6 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27  6  1  0  0  0  0
M  END
>  <Mol_ID> (1,189)
2512

>  <Formula> (1,189)
C18H13FN6OS

>  <MolWeight> (1,189)
380.3988232

>  <Cat> (1,189)
S7675

>  <Name> (1,189)
PF-4989216

>  <Synonyms> (1,189)
N/A

>  <Target> (1,189)
PI3K

>  <Form> (1,189)
Free Base

>  <CAS> (1,189)
1276553-09-3

>  <URL> (1,189)
http://www.selleckchem.com/products/pf-4989216.html

$$$$
AZD8186.cdx
csChFnd80/03062013462D

 33 36  0  0  0  0  0  0  0  0999 V2000
    6.0523    7.0109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0523    8.4036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8399    9.1036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6195    8.3991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6195    6.9893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8340    6.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2608    6.3131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4736    7.0133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4736    8.4254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2378    9.1388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2378   10.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6672    6.3241    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8340    4.8955    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4206    9.0913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2089    8.3917    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4206   10.4861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.0897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2089    6.9937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6243    4.1970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0440    4.1969    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0440    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8306    2.0994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8306    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0472    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2631    0.7020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2631    2.1046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6207    0.0039    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.4730    0.0035    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.6672    4.9426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9044    4.2283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1414    4.9425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1414    6.3637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9169    7.0707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  2  1  0  0  0  0
 10 11  2  0  0  0  0
  8 12  1  0  0  0  0
  6 13  1  0  0  0  0
  4 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 13 19  1  6  0  0  0
 13 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 21  1  0  0  0  0
 23 27  1  0  0  0  0
 25 28  1  0  0  0  0
 12 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 12  1  0  0  0  0
M  END
>  <Mol_ID> (1,190)
2513

>  <Formula> (1,190)
C24H25F2N3O4

>  <MolWeight> (1,190)
457.4698064

>  <Cat> (1,190)
S7694

>  <Name> (1,190)
AZD8186

>  <Synonyms> (1,190)
N/A

>  <Target> (1,190)
Product Categories
PI3K/Akt/mTORPI3K
PI3K

>  <Form> (1,190)
Free Base

>  <CAS> (1,190)
1627494-13-6

>  <URL> (1,190)
http://www.selleckchem.com/products/azd8186.html

$$$$
Dibutyryl-cAMP.cdx
csChFnd80/03062013462D

 33 36  0  0  0  0  0  0  0  0999 V2000
   12.3931    8.4614    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3931    7.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1804    6.3579    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9653    7.0607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9653    8.4614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1804    9.1617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6340    6.6276    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8098    7.7610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6340    8.8945    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1804   10.5624    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5628    3.0193    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9188    3.0193    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6340    3.8410    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7383    4.5438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8327    3.8410    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9188    2.0938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5628    2.0938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8327    4.9645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6176    5.6673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3893   11.2604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5982   10.5624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8070   11.2604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3893   12.6562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0159   10.5624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1277    1.3959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1277    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3365    2.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5454    1.3959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7543    2.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3245    3.5604    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    0.9899    3.1511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1411    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
    1.4698    4.6640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
 11 12  1  0  0  0  0
 13 12  1  0  0  0  0
 13 14  1  0  0  0  0
 15 14  1  6  0  0  0
 15 11  1  0  0  0  0
 12 16  1  1  0  0  0
 11 17  1  1  0  0  0
 15 18  1  0  0  0  0
 13  7  1  1  0  0  0
 18 19  1  0  0  0  0
 10 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 20 23  2  0  0  0  0
 22 24  1  0  0  0  0
 16 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 19 30  1  0  0  0  0
 30 17  1  0  0  0  0
 30 31  1  0  0  0  0
 30 33  2  0  0  0  0
 31 32  1  0  0  0  0
M  CFW  16 BOND_GSTEREO 5
M  CFW  17 BOND_GSTEREO 5
M  END
>  <Mol_ID> (1,191)
2514

>  <Formula> (1,191)
C18H23N5NaO8P

>  <MolWeight> (1,191)
491.367451

>  <Cat> (1,191)
S7858

>  <Name> (1,191)
Dibutyryl-cAMP (Bucladesine)

>  <Synonyms> (1,191)
dbcAMP

>  <Target> (1,191)
PKA

>  <Form> (1,191)
sodium salt

>  <CAS> (1,191)
16980-89-5

>  <URL> (1,191)
http://www.selleckchem.com/products/dibutyryl-camp-bucladesine.html

$$$$
UM171.cdx
csChFnd80/03062013462D

 34 39  0  0  0  0  0  0  0  0999 V2000
    4.8115    9.3473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8115    7.9473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0239    7.2473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2363    7.9473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2363    9.3473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0239   10.0473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5678    7.5146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3907    8.6473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5678    9.7799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1373    6.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5296    6.0893    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3525    7.2220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7831    8.5009    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6032   10.0448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4569   11.4372    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0875   11.7282    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3875   10.5158    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3243    9.4754    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.3700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7400    7.0761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5600    8.2048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9524    8.0585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7753    9.1911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2058   10.4701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8135   10.6164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9906    9.4838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3172    5.1070    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8847    3.8325    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0618    2.6998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6312    1.4209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0235    1.2745    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8464    2.4071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2770    3.6861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5910    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  8  1  0  0  0  0
  1 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 14  2  0  0  0  0
 17 19  1  0  0  0  0
 12 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 21  1  0  0  0  0
 10 27  1  0  0  0  0
 28 27  1  1  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 28  1  0  0  0  0
 31 34  1  6  0  0  0
M  END
>  <Mol_ID> (1,192)
2515

>  <Formula> (1,192)
C25H27N9

>  <MolWeight> (1,192)
453.54218

>  <Cat> (1,192)
S7608

>  <Name> (1,192)
UM171

>  <Synonyms> (1,192)
N/A

>  <Target> (1,192)
Others

>  <Form> (1,192)
Free Base

>  <CAS> (1,192)
1448724-09-1

>  <URL> (1,192)
http://www.selleckchem.com/products/um171.html

$$$$
RTA 408.cdx
csChFnd80/03062013462D

 41 45  0  0  0  0  0  0  0  0999 V2000
    2.4234    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4234    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6359    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8483    1.9124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8483    3.3124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6359    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0607    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2732    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2732    3.3124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0607    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4856    4.0124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4856    5.4124    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.2732    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0607    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6980    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9105    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9105    5.4124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6980    6.1124    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   12.1229    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1229    7.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9105    8.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6980    7.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9359    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3359    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2110    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2110    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.7124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8483    4.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8483    0.5124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2732    7.5124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2732    4.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4856    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6105    9.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2105    9.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9004    4.4225    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.2527    4.7848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4478    4.0556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6769    4.7260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7186    2.8605    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.1182    2.8265    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.2867    6.1844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  2  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 12  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 18  1  0  0  0  0
  3 23  1  0  0  0  0
 24  3  1  0  0  0  0
  2 25  2  0  0  0  0
  1 26  1  0  0  0  0
 26 27  3  0  0  0  0
  5 28  1  1  0  0  0
  4 29  1  6  0  0  0
 13 30  2  0  0  0  0
  9 31  1  1  0  0  0
 11 32  1  6  0  0  0
 21 33  1  0  0  0  0
 34 21  1  0  0  0  0
 17 35  1  1  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 40 37  1  0  0  0  0
 36 41  2  0  0  0  0
M  END
>  <Mol_ID> (1,193)
2517

>  <Formula> (1,193)
C33H44F2N2O3

>  <MolWeight> (1,193)
554.7108664

>  <Cat> (1,193)
S7672

>  <Name> (1,193)
Omaveloxolone (RTA-408)

>  <Synonyms> (1,193)
N/A

>  <Target> (1,193)
NF-¦ÊB

>  <Form> (1,193)
Free Base

>  <CAS> (1,193)
1474034-05-3

>  <URL> (1,193)
http://www.selleckchem.com/products/omaveloxolone-rta-408.html

$$$$
Epacadostat (INCB024360).cdx
csChFnd80/03062013462D

 25 26  0  0  0  0  0  0  0  0999 V2000
    9.4320    1.9249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5479    3.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2363    2.5133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3098    1.1103    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6668    0.7467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9102    4.3690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9203    5.3590    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2603    4.7036    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2503    3.7137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8588    2.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8372    1.3467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1920    1.6825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5835    3.0413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6051    4.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4546    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   14.1820    0.6926    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.5680    4.9966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.2757    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.5757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.2757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.5757    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.2757    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.9757    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    4.4882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    2.0633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
  7 17  1  0  0  0  0
  3 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 22 25  2  0  0  0  0
M  END
>  <Mol_ID> (1,194)
2519

>  <Formula> (1,194)
C11H13BrFN7O4S

>  <MolWeight> (1,194)
438.2328232

>  <Cat> (1,194)
S7910

>  <Name> (1,194)
Epacadostat (INCB024360)

>  <Synonyms> (1,194)
N/A

>  <Target> (1,194)
IDO

>  <Form> (1,194)
Free Base

>  <CAS> (1,194)
1204669-58-8

>  <URL> (1,194)
http://www.selleckchem.com/products/epacadostat-incb024360.html

$$$$
BLU9931.cdx
csChFnd80/03062013462D

 35 38  0  0  0  0  0  0  0  0999 V2000
    7.2536    6.2927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    4.1927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7364    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7364    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    9.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8329    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8329    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    0.7049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    9.0879    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    4.8951    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   14.5240   10.4854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9446    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9446    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7322   11.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
  2 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 18  1  0  0  0  0
 19 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 25 28  2  0  0  0  0
 16 29  1  0  0  0  0
 12 30  1  0  0  0  0
 15 31  1  0  0  0  0
 13 32  1  0  0  0  0
 32 33  1  0  0  0  0
 23 34  1  0  0  0  0
 31 35  1  0  0  0  0
M  END
>  <Mol_ID> (1,195)
2520

>  <Formula> (1,195)
C26H22Cl2N4O3

>  <MolWeight> (1,195)
509.38388

>  <Cat> (1,195)
S7819

>  <Name> (1,195)
BLU9931

>  <Synonyms> (1,195)
N/A

>  <Target> (1,195)
FGFR

>  <Form> (1,195)
Free Base

>  <CAS> (1,195)
1538604-68-0

>  <URL> (1,195)
http://www.selleckchem.com/products/blu9931.html

$$$$
TP-0903.cdx
csChFnd80/03062013462D

 35 38  0  0  0  0  0  0  0  0999 V2000
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   10.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  8  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 15  1  0  0  0  0
 18 21  1  0  0  0  0
  5 22  1  0  0  0  0
 22 23  1  0  0  0  0
  4 24  1  0  0  0  0
 23 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 23  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 30 33  2  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
M  END
>  <Mol_ID> (1,196)
2522

>  <Formula> (1,196)
C24H30ClN7O2S

>  <MolWeight> (1,196)
516.0587

>  <Cat> (1,196)
S7846

>  <Name> (1,196)
TP-0903

>  <Synonyms> (1,196)
N/A

>  <Target> (1,196)
TAM Receptor

>  <Form> (1,196)
Free Base

>  <CAS> (1,196)
1341200-45-0

>  <URL> (1,196)
http://www.selleckchem.com/products/tp-0903.html

$$$$
TH287.cdx
csChFnd80/03062013462D

 17 18  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  4  9  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
 12 16  1  0  0  0  0
 11 17  1  0  0  0  0
M  END
>  <Mol_ID> (1,197)
2523

>  <Formula> (1,197)
C11H10Cl2N4

>  <MolWeight> (1,197)
269.1299

>  <Cat> (1,197)
S7631

>  <Name> (1,197)
TH287

>  <Synonyms> (1,197)
N/A

>  <Target> (1,197)
MTH1

>  <Form> (1,197)
Free Base

>  <CAS> (1,197)
1609960-30-6

>  <URL> (1,197)
http://www.selleckchem.com/products/th287.html

$$$$
GSK503.cdx
csChFnd80/03062013462D

 39 43  0  0  0  0  0  0  0  0999 V2000
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2434    4.4674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0663    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2434    6.7326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6745    8.0595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6745    3.1405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7410    2.1037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0392    2.8505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4913    9.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    9.0976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077   10.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159   11.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3284   10.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5408   11.1903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5408   12.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3284   13.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159   12.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3284    9.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077   13.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7490   13.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  7  1  0  0  0  0
 10 13  1  0  0  0  0
  5 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 16 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
 18 23  1  0  0  0  0
 22 24  1  0  0  0  0
 20 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 23 28  2  0  0  0  0
 23 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 31  2  0  0  0  0
 32 37  2  0  0  0  0
 36 38  1  0  0  0  0
 34 39  1  0  0  0  0
M  END
>  <Mol_ID> (1,198)
2525

>  <Formula> (1,198)
C31H38N6O2

>  <MolWeight> (1,198)
526.67242

>  <Cat> (1,198)
S7804

>  <Name> (1,198)
GSK503

>  <Synonyms> (1,198)
N/A

>  <Target> (1,198)
Histone Methyltransferase

>  <Form> (1,198)
Free Base

>  <CAS> (1,198)
1346572-63-1

>  <URL> (1,198)
http://www.selleckchem.com/products/gsk503.html

$$$$
Oltipraz.cdx
csChFnd80/03062013462D

 13 14  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.2148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1148    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9148    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2750    0.7625    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.4491    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.5371    0.8810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0354    2.1881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7979    3.3622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8894    0.5187    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11  7  2  0  0  0  0
 11 12  1  0  0  0  0
 10 13  2  0  0  0  0
M  END
>  <Mol_ID> (1,199)
2526

>  <Formula> (1,199)
C8H6N2S3

>  <MolWeight> (1,199)
226.34164

>  <Cat> (1,199)
S7864

>  <Name> (1,199)
Oltipraz

>  <Synonyms> (1,199)
N/A

>  <Target> (1,199)
Nrf2

>  <Form> (1,199)
Free Base

>  <CAS> (1,199)
64224-21-1

>  <URL> (1,199)
http://www.selleckchem.com/products/oltipraz.html

$$$$
FLLL32.cdx
csChFnd80/03062013462D

 34 36  0  0  0  0  0  0  0  0999 V2000
    8.4786    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3284    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5408    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5408    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7532    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9657    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9657    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7532    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1781    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3905    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1781    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3905    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.4976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  8 12  2  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 11  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 15 20  1  0  0  0  0
 20 21  1  0  0  0  0
  7 22  1  0  0  0  0
 22 23  2  0  0  0  0
  7 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 25  1  0  0  0  0
 27 31  1  0  0  0  0
 31 32  1  0  0  0  0
 28 33  1  0  0  0  0
 33 34  1  0  0  0  0
M  END
>  <Mol_ID> (1,200)
2527

>  <Formula> (1,200)
C28H32O6

>  <MolWeight> (1,200)
464.55008

>  <Cat> (1,200)
S7259

>  <Name> (1,200)
FLLL32

>  <Synonyms> (1,200)
N/A

>  <Target> (1,200)
JAK

>  <Form> (1,200)
Free Base

>  <CAS> (1,200)
1226895-15-3

>  <URL> (1,200)
http://www.selleckchem.com/products/flll32.html

$$$$
Bromodeoxyuridine.cdx
csChFnd80/03062013462D

 17 18  0  0  0  0  0  0  0  0999 V2000
    4.3020    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6161    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0951    1.9127    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4611    2.2286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8250    1.9127    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6161    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8250    3.3127    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0374    4.0127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0374    5.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8250    6.1127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6126    5.4127    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6126    4.0127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8250    7.5127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2499    6.1127    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.3951    3.1252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4043    3.3152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  1  0  0  0
  2  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  7  1  0  0  0  0
 10 13  2  0  0  0  0
  9 14  1  0  0  0  0
  3 15  1  0  0  0  0
 15 16  1  0  0  0  0
 12 17  2  0  0  0  0
M  CFW   0 BOND_GSTEREO 5
M  END
>  <Mol_ID> (1,201)
2528

>  <Formula> (1,201)
C9H11BrN2O5

>  <MolWeight> (1,201)
307.09804

>  <Cat> (1,201)
S7918

>  <Name> (1,201)
Bromodeoxyuridine (BrdU)

>  <Synonyms> (1,201)
N/A

>  <Target> (1,201)
DNA/RNA Synthesis

>  <Form> (1,201)
Free Base

>  <CAS> (1,201)
59-14-3

>  <URL> (1,201)
http://www.selleckchem.com/products/bromodeoxyuridine-brdu.html

$$$$
(R)-2-Hydroxyglutarate .cdx
csChFnd80/03062013462D

 12 11  0  0  0  0  0  0  0  0999 V2000
    1.2124    1.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0976    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2788    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4913    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7037    2.1000    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0664    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  3 10  2  0  0  0  0
  6 11  1  6  0  0  0
  7 12  2  0  0  0  0
  1  2  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
>  <Mol_ID> (1,202)
2529

>  <Formula> (1,202)
C5H6Na2O5

>  <MolWeight> (1,202)
192.07768

>  <Cat> (1,202)
S7873

>  <Name> (1,202)
Disodium (R)-2-Hydroxyglutarate

>  <Synonyms> (1,202)
N/A

>  <Target> (1,202)
Others

>  <Form> (1,202)
disodium salt

>  <CAS> (1,202)
103404-90-6

>  <URL> (1,202)
http://www.selleckchem.com/products/disodium-r-2-hydroxyglutarate.html

$$$$
TUDC (tauroursodeoxycholate).cdx
csChFnd80/03062013462D

 40 43  0  0  0  0  0  0  0  0999 V2000
    4.8418    4.8979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8418    3.4931    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0543    2.7977    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0543    5.6075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2667    4.8979    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2686    3.4931    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6941    3.4962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6923    4.9011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4747    5.6097    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6333    2.7977    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6333    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8418    0.7047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0543    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4229    3.4966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.7977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4229    0.7011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4709    7.0097    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6815    7.7130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2566    7.7065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8958    7.0162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1063    7.7195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3207    7.0228    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5312    7.7260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7455    7.0293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6874    6.3092    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2646    6.2979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0547    4.1977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6344    4.1977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6344    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8418    2.0882    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1026    9.1195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9561    7.7325    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   18.1704    7.0358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3828    7.7358    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
   16.9523    9.1325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9598    6.3325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2686    2.0882    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0477    0.4066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  1  0  0  0  0
  2  3  1  0  0  0  0
  3  6  1  0  0  0  0
  5  4  1  0  0  0  0
  5  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  6  7  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  3  1  0  0  0  0
 10 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 11  1  0  0  0  0
  9 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  6  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
  9 26  1  6  0  0  0
  5 27  1  1  0  0  0
  3 28  1  1  0  0  0
 10 29  1  1  0  0  0
 11 30  1  1  0  0  0
 16 31  1  6  0  0  0
  2 32  1  6  0  0  0
 22 33  2  0  0  0  0
 25 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 37  2  0  0  0  0
 34 38  2  0  0  0  0
  6 39  1  6  0  0  0
 13 40  1  1  0  0  0
 35 36  1  0  0  0  0
M  END
>  <Mol_ID> (1,203)
2530

>  <Formula> (1,203)
C26H44NNaO6S

>  <MolWeight> (1,203)
521.68543

>  <Cat> (1,203)
S7896

>  <Name> (1,203)
Sodium Tauroursodeoxycholate (TUDC)

>  <Synonyms> (1,203)
N/A

>  <Target> (1,203)
Antifection

>  <Form> (1,203)
sodium salt

>  <CAS> (1,203)
35807-85-3

>  <URL> (1,203)
http://www.selleckchem.com/products/sodium-tauroursodeoxycholate-tudc.html

$$$$
GDC-0032 (RG-7604).cdx
csChFnd80/03062013462D

 34 38  0  0  0  0  0  0  0  0999 V2000
    6.2318    8.4402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2318    7.0402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4443    6.3402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6567    7.0402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6567    8.4402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4443    9.1402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7513    6.1673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1162    6.4788    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7236    7.7402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1162    9.0015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7513    9.3130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6258    4.7729    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9131    4.2227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8342    5.2770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2236    2.8625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0236    9.1377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8773   10.5301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5079   10.8211    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8079    9.6087    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7446    8.5683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3024    1.8082    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0205    0.6064    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3854    0.9179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5109    2.3123    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9129    1.9333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4360    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4204    9.4629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2745   10.8504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0329    9.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5662    8.0754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4032   11.6704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   11.4178    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0663    0.8244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3511    3.2103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11  5  1  0  0  0  0
  7 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  8  1  0  0  0  0
 13 15  1  0  0  0  0
  1 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 16  2  0  0  0  0
 15 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 15  2  0  0  0  0
 21 25  1  0  0  0  0
 23 26  1  0  0  0  0
 19 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 28 31  2  0  0  0  0
 28 32  1  0  0  0  0
 25 33  1  0  0  0  0
 25 34  1  0  0  0  0
M  END
>  <Mol_ID> (1,204)
2531

>  <Formula> (1,204)
C24H28N8O2

>  <MolWeight> (1,204)
460.53152

>  <Cat> (1,204)
S7103

>  <Name> (1,204)
GDC-0032

>  <Synonyms> (1,204)
RG7604

>  <Target> (1,204)
PI3K

>  <Form> (1,204)
Free Base

>  <CAS> (1,204)
1282512-48-4

>  <URL> (1,204)
http://www.selleckchem.com/products/gdc-0032.html

$$$$
CPI-360.cdx
csChFnd80/03062013462D

 32 35  0  0  0  0  0  0  0  0999 V2000
    1.2124    3.5920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1920    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1920    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7660    1.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7028    2.6630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0028    3.8754    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6334    3.5843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1986    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5680    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5048    1.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0722    2.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5930    4.5211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5722    5.1544    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7493    6.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9646    5.3007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7875    4.1681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1798    4.3144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7492    5.5934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9263    6.7260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5340    6.5797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  3  7  2  0  0  0  0
  1  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 14  2  0  0  0  0
 16 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 17  1  0  0  0  0
 19 24  1  0  0  0  0
 18 25  1  0  0  0  0
 25 26  1  6  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 27  1  0  0  0  0
M  END
>  <Mol_ID> (1,205)
2532

>  <Formula> (1,205)
C25H31N3O4

>  <MolWeight> (1,205)
437.53134

>  <Cat> (1,205)
S7656

>  <Name> (1,205)
CPI-360

>  <Synonyms> (1,205)
N/A

>  <Target> (1,205)
Histone Methyltransferase

>  <Form> (1,205)
Free Base

>  <CAS> (1,205)
1802175-06-9

>  <URL> (1,205)
http://www.selleckchem.com/products/cpi-360.html

$$$$
ONO-4059.cdx
csChFnd80/03062013462D

 34 38  0  0  0  0  0  0  0  0999 V2000
    0.0000    6.3990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    4.5663    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    5.6990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    6.8316    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1890    8.1631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5584    8.4541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9910    9.7856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0542   10.8260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6848   10.5349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2522    9.2035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4868   12.1575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8563   12.4486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7930   11.4082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1624   11.6992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5951   13.0307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6583   14.0711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2889   13.7801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.4990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1875    3.2395    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2507    2.1991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6833    0.8676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0527    0.5765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9895    1.6169    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5569    2.9484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3542    1.3269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2877    2.3636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6523    2.0736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7853    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9744    5.6990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
  6 23  1  0  0  0  0
  7 24  1  1  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 24  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 30 33  2  0  0  0  0
  8 34  2  0  0  0  0
M  END
>  <Mol_ID> (1,206)
2533

>  <Formula> (1,206)
C25H24N6O3

>  <MolWeight> (1,206)
456.49646

>  <Cat> (1,206)
S7877

>  <Name> (1,206)
ONO-4059

>  <Synonyms> (1,206)
ONO-WG-307

>  <Target> (1,206)
BTK

>  <Form> (1,206)
Free Base

>  <CAS> (1,206)
1351635-67-0

>  <URL> (1,206)
http://www.selleckchem.com/products/ono-4059.html

$$$$
Oleuropein.cdx
csChFnd80/03062013462D

 39 41  0  0  0  0  0  0  0  0999 V2000
    0.0095    9.8462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0163    8.4462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2322    7.7522    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4411    8.4581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4343    9.8581    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2185   10.5521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4522    4.1881    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4590    2.7881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6749    2.0940    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8839    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8770    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6612    4.8940    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2363    4.8821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6543    6.2940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0860    4.9059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6817    0.6941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8976    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2116   11.9473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   12.6389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4164   12.6507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6528    7.7664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8576    8.4699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4096   14.0458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6754    9.2103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8529    9.9586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0897    9.3131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7935   11.3525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2671   10.0615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4499    9.3215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6821    9.9757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8960    9.2784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1069    9.9810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1039   11.3810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8899   12.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6790   11.3757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3106   12.0813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3167    9.2861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0955    2.1083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4453    5.5881    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  7  1  0  0  0  0
  7 13  1  0  0  0  0
 12 14  1  6  0  0  0
 11 15  1  1  0  0  0
  9 16  1  1  0  0  0
 16 17  1  0  0  0  0
  3 13  1  6  0  0  0
  6 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
  4 21  2  0  0  0  0
 21 22  1  0  0  0  0
 20 23  1  0  0  0  0
  5 24  1  1  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 30  1  0  0  0  0
 33 36  1  0  0  0  0
 32 37  1  0  0  0  0
 10 38  1  6  0  0  0
  7 39  1  6  0  0  0
M  END
>  <Mol_ID> (1,207)
2535

>  <Formula> (1,207)
C25H32O13

>  <MolWeight> (1,207)
540.51378

>  <Cat> (1,207)
S7867

>  <Name> (1,207)
Oleuropein

>  <Synonyms> (1,207)
N/A

>  <Target> (1,207)
ROS

>  <Form> (1,207)
Free Base

>  <CAS> (1,207)
32619-42-4

>  <URL> (1,207)
http://www.selleckchem.com/products/oleuropein.html

$$$$
MMAE.cdx
csChFnd80/03062013462D

 52 53  0  0  0  0  0  0  0  0999 V2000
   12.0193    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8867    5.0229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7540    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1867    2.8685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5867    2.8685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2317    4.9000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.4442    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.6566    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8690    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.0815    4.9000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.2939    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.5063    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2317    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4442    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4442    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0092    3.2101    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6566    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0815    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2939    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0815    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0815    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2939    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5063    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5063    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    6.4229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    7.1229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    7.1229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4618    6.4229    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2494    7.1229    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4618    5.0229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2494    4.3229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    6.4253    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8329    7.1229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    6.4253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    5.0302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2494    8.5180    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4576    9.2156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    9.2156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8329    8.5180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411   10.6108    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2494   11.3083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8329   11.3083    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4576   10.6108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2494   12.7035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247   10.6108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165   11.3083    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6247    9.2156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082   10.6108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165   12.7035    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247   13.4010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   11.3083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    9.2156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  6 13  1  6  0  0  0
 13 14  1  0  0  0  0
  7 15  1  6  0  0  0
  1 16  1  1  0  0  0
  8 17  2  0  0  0  0
 10 18  1  6  0  0  0
 11 19  1  1  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 19  1  0  0  0  0
  2 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  1  0  0  0
 30 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 32 35  1  1  0  0  0
 29 36  1  6  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  2  0  0  0  0
 40 38  1  1  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 41 43  1  0  0  0  0
 41 44  1  0  0  0  0
 42 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  2  0  0  0  0
 46 48  1  0  0  0  0
 46 49  1  6  0  0  0
 49 50  1  0  0  0  0
 48 51  1  0  0  0  0
 48 52  1  0  0  0  0
M  END
>  <Mol_ID> (1,208)
2536

>  <Formula> (1,208)
C39H67N5O7

>  <MolWeight> (1,208)
717.97858

>  <Cat> (1,208)
S7721

>  <Name> (1,208)
Monomethyl auristatin E (MMAE)

>  <Synonyms> (1,208)
N/A

>  <Target> (1,208)
Microtubule Associated

>  <Form> (1,208)
Free Base

>  <CAS> (1,208)
474645-27-7

>  <URL> (1,208)
http://www.selleckchem.com/products/monomethyl-auristatin-e-mmae.html

$$$$
Dp44mT.cdx
csChFnd80/03062013462D

 20 21  0  0  0  0  0  0  0  0999 V2000
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
  8 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 16 20  2  0  0  0  0
M  CFW   7 B_NG_STER 1
M  END
>  <Mol_ID> (1,209)
2537

>  <Formula> (1,209)
C14H15N5S

>  <MolWeight> (1,209)
285.3674

>  <Cat> (1,209)
S7909

>  <Name> (1,209)
Dp44mT

>  <Synonyms> (1,209)
N/A

>  <Target> (1,209)
Others

>  <Form> (1,209)
Free Base

>  <CAS> (1,209)
152095-12-0

>  <URL> (1,209)
http://www.selleckchem.com/products/dp44mt.html

$$$$
PF-03084014.cdx
csChFnd80/03062013462D

 35 37  0  0  0  0  0  0  0  0999 V2000
    1.2124    3.4878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.3878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.0878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.4878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.3878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.0878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.4878    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    4.1878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.5879    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3878    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.1878    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.4878    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6995    4.1878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.4878    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.5879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.1878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4033    3.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3401    4.6588    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.6401    5.8713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2707    5.5802    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7324    4.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5553    5.6451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3019    3.2335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0324    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9477    5.4988    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.7706    6.6314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1629    6.4850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2788    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9829    7.6137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7304    5.2105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5954    7.7596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  6 11  1  0  0  0  0
  2 12  1  0  0  0  0
  9 13  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 18  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 14 30  1  6  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 29 33  1  0  0  0  0
 29 34  1  0  0  0  0
 29 35  1  0  0  0  0
M  END
>  <Mol_ID> (1,210)
2539

>  <Formula> (1,210)
C27H41F2N5O

>  <MolWeight> (1,210)
489.6441464

>  <Cat> (1,210)
S8018

>  <Name> (1,210)
PF-03084014 (PF-3084014)

>  <Synonyms> (1,210)
N/A

>  <Target> (1,210)
Gamma-secretase

>  <Form> (1,210)
Free Base

>  <CAS> (1,210)
1290543-63-3

>  <URL> (1,210)
http://www.selleckchem.com/products/pf-03084014-pf-3084014.html

$$$$
PD-L1 inhibitor 2.cdx
csChFnd80/03062013462D

 31 33  0  0  0  0  0  0  0  0999 V2000
    9.6953    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1201    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1201    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3326    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5450    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5450    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7575    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9699    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1823    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3948    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1823    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
  7 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 19  1  0  0  0  0
 20 25  1  0  0  0  0
 21 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 26  1  0  0  0  0
M  END
>  <Mol_ID> (1,211)
2540

>  <Formula> (1,211)
C25H29N3O3

>  <MolWeight> (1,211)
419.51606

>  <Cat> (1,211)
S7912

>  <Name> (1,211)
BMS202 (PD-1/PD-L1 inhibitor 2)

>  <Synonyms> (1,211)
N/A

>  <Target> (1,211)
PD-1/PD-L1

>  <Form> (1,211)
Free Base

>  <CAS> (1,211)
1675203-84-5

>  <URL> (1,211)
http://www.selleckchem.com/products/pd-1-pd-l1-inhibitor-2.html

$$$$
Tiplaxtinin(PAI-039).cdx
csChFnd80/03062013462D

 32 35  0  0  0  0  0  0  0  0999 V2000
    7.2620    5.0777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    3.6777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.9777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    3.6777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    5.0777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    5.7777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0183    3.2451    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8412    4.3777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0183    5.5104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0495    5.7777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4510    1.9136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8204    1.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2530    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6224    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5592    1.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1266    2.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7571    2.6630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4510    6.8418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5142    7.8822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8204    7.1329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1827    8.4852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8103    6.1430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0495    7.1777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    7.8777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    7.1777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    5.7777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    5.0777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    7.8753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    7.1777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.8753    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    5.7826    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    8.5729    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  1 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
  9 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 10 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 10  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
M  END
>  <Mol_ID> (1,212)
2541

>  <Formula> (1,212)
C24H16F3NO4

>  <MolWeight> (1,212)
439.3833496

>  <Cat> (1,212)
S7922

>  <Name> (1,212)
Tiplaxtinin (PAI-039)

>  <Synonyms> (1,212)
N/A

>  <Target> (1,212)
Others

>  <Form> (1,212)
Free Base

>  <CAS> (1,212)
393105-53-8

>  <URL> (1,212)
http://www.selleckchem.com/products/tiplaxtinin-pai-039.html

$$$$
GSK2801.cdx
csChFnd80/03062013462D

 26 28  0  0  0  0  0  0  0  0999 V2000
    4.8413    4.2045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.8045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.1045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.8045    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.2045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.9045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5977    2.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4206    3.5045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5977    4.6371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0303    1.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0935    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3997    0.7493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.9045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    4.2045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.9021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0288    5.9640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3982    6.2551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8308    7.5865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8940    8.6269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5246    8.3359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0920    7.0044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3317    5.2183    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.6964    5.5083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3418    4.2283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6941    3.8660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  2  0  0  0  0
  7 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  1 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
  9 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
 18 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 23 26  2  0  0  0  0
M  END
>  <Mol_ID> (1,213)
2542

>  <Formula> (1,213)
C20H21NO4S

>  <MolWeight> (1,213)
371.45004

>  <Cat> (1,213)
S7231

>  <Name> (1,213)
GSK2801

>  <Synonyms> (1,213)
N/A

>  <Target> (1,213)
Epigenetic Reader Domain

>  <Form> (1,213)
Free Base

>  <CAS> (1,213)
1619994-68-1

>  <URL> (1,213)
http://www.selleckchem.com/products/gsk2801.html

$$$$
SBI-0206965.cdx
csChFnd80/03062013462D

 31 33  0  0  0  0  0  0  0  0999 V2000
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    8.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.1000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  8  1  0  0  0  0
 13 14  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
 18 22  1  0  0  0  0
 22 23  1  0  0  0  0
 19 24  1  0  0  0  0
 24 25  1  0  0  0  0
 20 26  1  0  0  0  0
 26 27  1  0  0  0  0
  1 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 28 31  2  0  0  0  0
M  END
>  <Mol_ID> (1,214)
2543

>  <Formula> (1,214)
C21H21BrN4O5

>  <MolWeight> (1,214)
489.31924

>  <Cat> (1,214)
S7885

>  <Name> (1,214)
SBI-0206965

>  <Synonyms> (1,214)
N/A

>  <Target> (1,214)
Autophagy

>  <Form> (1,214)
Free Base

>  <CAS> (1,214)
no

>  <URL> (1,214)
http://www.selleckchem.com/products/sbi-0206965.html

$$$$
MCB-613.cdx
csChFnd80/03062013462D

 23 25  0  0  0  0  0  0  0  0999 V2000
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  2  0  0  0  0
  1  8  2  0  0  0  0
  5  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
 10 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 10  1  0  0  0  0
  3 22  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <Mol_ID> (1,215)
2544

>  <Formula> (1,215)
C20H20N2O

>  <MolWeight> (1,215)
304.3856

>  <Cat> (1,215)
S7913

>  <Name> (1,215)
MCB-613

>  <Synonyms> (1,215)
N/A

>  <Target> (1,215)
Others

>  <Form> (1,215)
Free Base

>  <CAS> (1,215)
1162656-22-5

>  <URL> (1,215)
http://www.selleckchem.com/products/mcb-613.html

$$$$
SB239063.cdx
csChFnd80/03062013462D

 27 30  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.1287    2.2306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    3.2710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3655    4.4834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9961    4.1923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7278    5.8357    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0801    6.1981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4425    7.5503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4525    8.5403    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1002    8.1779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7379    6.8257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8149    9.8926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9557    5.1291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2468    6.4985    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2064    7.4353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8749    7.0027    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5838    5.6333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6242    4.6965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4974    8.8047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4570    9.7415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  2  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  7  2  0  0  0  0
 13 11  1  6  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 13  1  0  0  0  0
 16 19  1  1  0  0  0
 12 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 20  1  0  0  0  0
 22 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
>  <Mol_ID> (1,216)
2545

>  <Formula> (1,216)
C20H21FN4O2

>  <MolWeight> (1,216)
368.4047432

>  <Cat> (1,216)
S7741

>  <Name> (1,216)
SB239063

>  <Synonyms> (1,216)
N/A

>  <Target> (1,216)
p38 MAPK

>  <Form> (1,216)
Free Base

>  <CAS> (1,216)
193551-21-2

>  <URL> (1,216)
http://www.selleckchem.com/products/sb239063.html

$$$$
AZD6738.cdx
csChFnd80/03062013462D

 29 33  0  0  0  0  0  0  0  0999 V2000
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 S   0  0  1  0  0  0  0  0  0  0  0  0
    1.7249    0.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1249    0.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9864    3.9666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2537    3.8202    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7399    3.0368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1705    4.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7781    4.1694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  7  1  0  0  0  0
  8 13  1  1  0  0  0
  2 14  1  0  0  0  0
 15 14  1  6  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 14  1  0  0  0  0
 15 18  1  1  0  0  0
 15 19  2  0  0  0  0
 15 20  2  0  0  0  0
  4 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 21  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 26  1  0  0  0  0
M  END
>  <Mol_ID> (1,217)
2546

>  <Formula> (1,217)
C20H24N6O2S

>  <MolWeight> (1,217)
412.50856

>  <Cat> (1,217)
S7693

>  <Name> (1,217)
AZD6738

>  <Synonyms> (1,217)
N/A

>  <Target> (1,217)
ATM/ATR

>  <Form> (1,217)
Free Base

>  <CAS> (1,217)
1352226-88-0

>  <URL> (1,217)
http://www.selleckchem.com/products/azd6738.html

$$$$
DDR1-IN-1.cdx
csChFnd80/03062013462D

 40 44  0  0  0  0  0  0  0  0999 V2000
    2.4249   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   10.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    8.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244   10.5000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    9.8000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5035    2.8306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8958    2.6843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4653    3.9632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5958    1.4718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
  9 16  2  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 13 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 22  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
  2 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 31  1  0  0  0  0
 34 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 35  1  0  0  0  0
 38 40  2  0  0  0  0
M  END
>  <Mol_ID> (1,218)
2548

>  <Formula> (1,218)
C30H31F3N4O3

>  <MolWeight> (1,218)
552.5873496

>  <Cat> (1,218)
S7498

>  <Name> (1,218)
DDR1-IN-1

>  <Synonyms> (1,218)
N/A

>  <Target> (1,218)
Others

>  <Form> (1,218)
Free Base

>  <CAS> (1,218)
1449685-96-4

>  <URL> (1,218)
http://www.selleckchem.com/products/ddr1-in-1.html

$$$$

csChFnd80/03062013462D

 22 24  0  0  0  0  0  0  0  0999 V2000
    2.0938    2.8590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5256    4.1681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6941    2.8590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7865    1.6592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8637    4.5999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3716    5.0038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2467    4.1704    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0946    0.4607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2018    5.0316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3716    6.4099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6971    0.4493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2985    4.2188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6263    6.3468    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4482    5.0203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2985    2.8129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0087    6.3546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7827    4.5776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5103    2.1133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5103    0.7039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7294    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2941    0.0017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  6  8  1  0  0  0  0
  7 12  2  0  0  0  0
  9 12  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 17  2  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
M  END
>  <Mol_ID> (1,219)
2549

>  <Formula> (1,219)
C17H16N2O3

>  <MolWeight> (1,219)
296.32054

>  <Cat> (1,219)
S7667

>  <Name> (1,219)
SU5402

>  <Synonyms> (1,219)
N/A

>  <Target> (1,219)
VEGFR

>  <Form> (1,219)
Free Base

>  <CAS> (1,219)
215543-92-3

>  <URL> (1,219)
http://www.selleckchem.com/products/su5402.html

$$$$
VR23.cdx
csChFnd80/03062013462D

 32 35  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   11.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   11.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   13.9951    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.0622   14.6951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   14.6951    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.4291    9.8024    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.4291    8.4024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2166   10.5024    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.2449    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4546    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
 10 11  1  0  0  0  0
  2 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 11  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 19  1  0  0  0  0
 22 25  1  0  0  0  0
 24 28  1  0  0  0  0
 18 31  2  0  0  0  0
 18 32  2  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
M  END
>  <Mol_ID> (1,220)
2550

>  <Formula> (1,220)
C19H16ClN5O6S

>  <MolWeight> (1,220)
477.87824

>  <Cat> (1,220)
S7933

>  <Name> (1,220)
VR23

>  <Synonyms> (1,220)
N/A

>  <Target> (1,220)
Proteasome

>  <Form> (1,220)
Free Base

>  <CAS> (1,220)
1624602-30-7

>  <URL> (1,220)
http://www.selleckchem.com/products/vr23.html

$$$$
UNC2025.cdx
csChFnd80/03062013462D

 36 39  0  0  0  0  0  0  0  0999 V2000
    6.0411    7.1493    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    5.7493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    5.0493    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    5.7493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    7.1493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    7.8493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7975    5.3167    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6204    6.4493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7975    7.5819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8329    5.0517    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    5.7493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    5.0517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    5.7493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.0517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2286    3.9898    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.2286    8.9088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5980    9.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0306   10.5313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0939   11.5717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7244   11.2807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2918    9.9492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5250   12.8986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8896   13.1887    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.8264   12.1483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1958   12.4393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6284   13.7708    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.6917   14.8112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3223   14.5201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9931   14.0609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2918    2.9494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7244    1.6179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0939    1.3269    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.0306    2.3673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5980    3.6987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5250    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6138    8.3322    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  7 15  1  1  0  0  0
  9 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 23  1  0  0  0  0
 26 29  1  0  0  0  0
 15 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 15  1  0  0  0  0
 32 35  1  6  0  0  0
M  CFW  15 BOND_GSTEREO 5
M  CFW  38 BOND_GSTEREO 4
M  END
>  <Mol_ID> (1,221)
2551

>  <Formula> (1,221)
C28H41ClN6O

>  <MolWeight> (1,221)
513.11774

>  <Cat> (1,221)
S7576

>  <Name> (1,221)
UNC-2025

>  <Synonyms> (1,221)
N/A

>  <Target> (1,221)
TAM Receptor

>  <Form> (1,221)
hydrochloride salt

>  <CAS> (1,221)
1429881-91-3

>  <URL> (1,221)
http://www.selleckchem.com/products/unc-2025.html

$$$$
ONC201.cdx
csChFnd80/03062013462D

 29 33  0  0  0  0  0  0  0  0999 V2000
    7.2746    3.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.5157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.6157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.6157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.7157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    3.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    1.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    3.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    5.7157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7781    0.1463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1705    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7399    1.2790    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9  2  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
  8 17  1  0  0  0  0
 17  9  1  0  0  0  0
  6 18  2  0  0  0  0
  5 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 20  1  0  0  0  0
 25 26  1  0  0  0  0
  3 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29  4  2  0  0  0  0
M  END
>  <Mol_ID> (1,222)
2553

>  <Formula> (1,222)
C24H26N4O

>  <MolWeight> (1,222)
386.48944

>  <Cat> (1,222)
S7963

>  <Name> (1,222)
TIC10

>  <Synonyms> (1,222)
N/A

>  <Target> (1,222)
Akt

>  <Form> (1,222)
Free Base

>  <CAS> (1,222)
1616632-77-9

>  <URL> (1,222)
http://www.selleck.cn/products/tic-10.html

$$$$
Akti-1.cdx
csChFnd80/03062013462D

 42 49  0  0  0  0  0  0  0  0999 V2000
    7.0041    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    4.8976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    2.0976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    4.6302    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    2.3649    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2123    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2123    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2123    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6372    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6372    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6372    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6372    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2123    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8454    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0537    6.2951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0537    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2661    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4785    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4785    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2661    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6868    4.1976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.8331    2.8052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2025    2.5142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9025    3.7266    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.9657    4.7670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8963    1.7648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3289    0.4334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6984    0.1423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6351    1.1827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2558    6.1317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13  9  1  0  0  0  0
  1 14  1  0  0  0  0
  2 15  1  0  0  0  0
 14 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 14  1  0  0  0  0
 15 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 15  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 27  1  0  0  0  0
 30 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 33  1  0  0  0  0
 34 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 35  1  0  0  0  0
 37 42  2  0  0  0  0
M  END
>  <Mol_ID> (1,223)
2554

>  <Formula> (1,223)
C34H29N7O

>  <MolWeight> (1,223)
551.64036

>  <Cat> (1,223)
S7776

>  <Name> (1,223)
Akti-1/2

>  <Synonyms> (1,223)
N/A

>  <Target> (1,223)
Akt

>  <Form> (1,223)
Free Base

>  <CAS> (1,223)
612847-09-3

>  <URL> (1,223)
http://www.selleck.cn/products/akti-1-2.html

$$$$
A-1210477.cdx
csChFnd80/03062013462D

 61 68  0  0  0  0  0  0  0  0999 V2000
   14.3097    8.9584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9473    7.6061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9373    6.6161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2896    6.9785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6519    8.3308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6620    9.3207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4637    6.2160    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.5517    7.0970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0500    8.4041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5367    4.8228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7798    4.1894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8528    2.7962    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.6787    2.0337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7519    0.6356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9994    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.1735    0.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1002    2.1606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8098    9.5741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1123   10.7823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8098   11.9906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1123   13.1988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8098   14.4070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2098   14.4070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9098   15.6195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2098   16.8319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8098   16.8319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1098   15.6195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9098   13.1946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3098   13.1946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0098   14.4070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3098   15.6195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8993    6.7360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8858    7.7225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2604    5.3884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5762    5.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2692    4.7668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3424    3.3687    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.6947    3.0064    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.4572    4.1805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8505    4.2536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2582    2.4908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    5.5267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    4.8291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    5.5267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    6.9267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    7.6267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    6.9267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    5.5267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    4.8267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    7.6242    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    9.0242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    9.7242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    9.0242    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    7.6242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    6.9242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    9.7218    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082   10.4194    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082   11.8145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1140   10.9300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7189    8.5136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.7218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  9 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 22  1  0  0  0  0
 23 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 24  1  0  0  0  0
  8 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
  3 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 35  1  0  0  0  0
 39 40  1  0  0  0  0
 37 41  1  0  0  0  0
 36 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 49 44  1  0  0  0  0
 47 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 50  1  0  0  0  0
 53 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 56 59  2  0  0  0  0
 56 60  2  0  0  0  0
 57 61  1  0  0  0  0
M  END
>  <Mol_ID> (1,224)
2557

>  <Formula> (1,224)
C46H55N7O7S

>  <MolWeight> (1,224)
850.0366

>  <Cat> (1,224)
S7790

>  <Name> (1,224)
A-1210477

>  <Synonyms> (1,224)
N/A

>  <Target> (1,224)
Bcl-2

>  <Form> (1,224)
Free Base

>  <CAS> (1,224)
1668553-26-1

>  <URL> (1,224)
http://www.selleckchem.com/products/a-1210477.html

$$$$
AMG319.cdx
csChFnd80/03062013462D

 29 33  0  0  0  0  0  0  0  0999 V2000
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4653    9.3368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8958   10.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5035   10.4694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    2.1024    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  1 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  6  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 16 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 17  1  0  0  0  0
  8 24  1  0  0  0  0
 11  2  1  0  0  0  0
 11 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 11  1  0  0  0  0
M  END
>  <Mol_ID> (1,225)
2558

>  <Formula> (1,225)
C21H16FN7

>  <MolWeight> (1,225)
385.3970432

>  <Cat> (1,225)
S7813

>  <Name> (1,225)
AMG319

>  <Synonyms> (1,225)
N/A

>  <Target> (1,225)
PI3K

>  <Form> (1,225)
Free Base

>  <CAS> (1,225)
1608125-21-8

>  <URL> (1,225)
http://www.selleckchem.com/products/amg319.html

$$$$
ODM-201.cdx
csChFnd80/03062013462D

 28 30  0  0  0  0  0  0  0  0999 V2000
    2.4234    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4234    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6359    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8483    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8483    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6359    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2110    3.5000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2110    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0607    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3397    2.9306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2765    3.9710    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5765    5.1834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2071    4.8923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6688    3.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4917    4.9573    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.8841    4.8109    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7069    5.9435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0993    5.7972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7993    4.5848    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.1687    4.8758    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.3150    6.2682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0361    6.8376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5275    6.9682    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   18.7399    6.2682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5275    8.3682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1375    7.2225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9223    6.2362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  3  0  0  0  0
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 10  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 19  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 18 27  2  0  0  0  0
 16 28  1  6  0  0  0
M  END
>  <Mol_ID> (1,226)
2559

>  <Formula> (1,226)
C19H19ClN6O2

>  <MolWeight> (1,226)
398.84616

>  <Cat> (1,226)
S7559

>  <Name> (1,226)
ODM-201

>  <Synonyms> (1,226)
BAY-1841788

>  <Target> (1,226)
Androgen Receptor

>  <Form> (1,226)
Free Base

>  <CAS> (1,226)
1297538-32-9

>  <URL> (1,226)
http://www.selleckchem.com/products/odm-201.html

$$$$

csChFnd80/03062013462D

  1  0  0  0  0  0  0  0  0  0999 V2000
   22.5250  -19.7750    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
A    1
No structure
M  END
>  <Mol_ID> (1,227)
2562

>  <Formula> (1,227)
R

>  <Cat> (1,227)
S5149

>  <Name> (1,227)
Soybean isoflavones

>  <Synonyms> (1,227)
N/A

>  <Target> (1,227)
Others

>  <CAS> (1,227)
No

>  <URL> (1,227)
http://www.selleckchem.com/products/soybean-isoflavones.html

$$$$

csChFnd80/03062013462D

 78 85  0  0  0  0  0  0  0  0999 V2000
   10.9066    9.0986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9066    7.6968    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1184    6.9959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3301    7.6968    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3301    9.0986    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1184    9.7995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5485    6.9959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7605    7.6968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7605    9.0986    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.5485    9.7995    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.9723    9.7995    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.9723   11.1947    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.7605   11.8956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5485   11.1947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1841   11.8956    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.3960   11.1947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3960    9.7995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9723   12.5966    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3301   10.5003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1841   13.2974    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.9723   13.9983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8192    5.7840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3301    6.3015    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4239    5.7840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3960   13.9983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6078   13.2974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9723    8.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8851   13.8673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0969   13.1665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7605   10.5003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0969   11.7646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3089   13.8673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5485    8.3976    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6946    6.9959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    7.6968    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4828    9.0986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2710    9.7995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0591    9.0986    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0591    7.6968    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2710    6.9959    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8473    6.9959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2710    5.6007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8473    9.7995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1841   14.6993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3960   12.5966    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.9723   15.4001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9723   16.8020    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.1841   17.4963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1841   18.8981    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.9723   19.5990    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.7605   18.8981    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.7605   17.4963    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5485   19.5990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3960   19.5990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9723   20.9942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5485   16.8020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3960   21.0008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2710    4.1988    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0591    3.5044    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0591    2.1027    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2710    1.4017    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4828    2.1027    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4828    3.5044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2710    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8473    4.1988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8473    1.4017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6946    1.4017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6355    7.6968    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6355    9.0920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4171    9.7929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2052    9.0920    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2052    7.6968    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4171    6.9959    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    6.9959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4171    5.6007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.7929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0311   11.7123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1184   11.2013    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 15 12  1  0  0  0  0
 16 15  1  0  0  0  0
 16 17  1  0  0  0  0
 11 17  1  0  0  0  0
 12 18  1  1  0  0  0
  5 19  1  1  0  0  0
 20 21  1  6  0  0  0
  3 22  1  6  0  0  0
  4 23  1  6  0  0  0
  3 24  1  1  0  0  0
 25 20  1  0  0  0  0
 26 25  1  0  0  0  0
 11 27  1  6  0  0  0
 28 26  1  0  0  0  0
 29 28  2  0  0  0  0
 20 15  1  0  0  0  0
  9 30  1  1  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 10 33  1  6  0  0  0
  2 34  1  1  0  0  0
 35 34  1  1  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 35  1  0  0  0  0
 39 41  1  1  0  0  0
 40 42  1  6  0  0  0
 38 43  1  1  0  0  0
 20 44  1  1  0  0  0
 15 45  1  6  0  0  0
 21 46  1  0  0  0  0
 47 46  1  1  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 47  1  0  0  0  0
 51 53  1  1  0  0  0
 49 54  1  1  0  0  0
 50 55  1  6  0  0  0
 52 56  1  6  0  0  0
 54 57  1  0  0  0  0
 58 42  1  6  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
 62 63  1  0  0  0  0
 63 58  1  0  0  0  0
 61 64  1  6  0  0  0
 59 65  1  1  0  0  0
 60 66  1  1  0  0  0
 62 67  1  1  0  0  0
 68 41  1  1  0  0  0
 68 69  1  0  0  0  0
 69 70  1  0  0  0  0
 70 71  1  0  0  0  0
 71 72  1  0  0  0  0
 72 73  1  0  0  0  0
 73 68  1  0  0  0  0
 72 74  1  1  0  0  0
 73 75  1  6  0  0  0
 71 76  1  6  0  0  0
 19 77  2  0  0  0  0
 19 78  1  0  0  0  0
M  END
>  <Mol_ID> (1,228)
2563

>  <Formula> (1,228)
C52H86O21

>  <MolWeight> (1,228)
1047.22664

>  <Cat> (1,228)
S5151

>  <Name> (1,228)
Gypenoside

>  <Synonyms> (1,228)
N/A

>  <Target> (1,228)
Others

>  <URL> (1,228)
http://www.selleckchem.com/products/gypenoside.html

$$$$
BAY 1895344.cdx
csChFnd80/03062013462D

 29 32  0  0  0  0  0  0  0  0999 V2000
    4.8497    4.7261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.1261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.8261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.1261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.7261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.0261    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.8261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.1261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.7261    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.0261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.6261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0798    1.8032    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    0.4717    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    0.4717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3451    1.8032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.2261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.0261    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7699    9.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3373   10.3805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9373   10.3805    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5047    9.0490    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.6261    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746    1.9261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.6261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.0261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.7261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.9261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1732    8.6164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1195    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 11  2  0  0  0  0
  3 16  1  0  0  0  0
  1 17  1  0  0  0  0
 16 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 16  1  0  0  0  0
 17 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 17  1  0  0  0  0
 22 27  1  1  0  0  0
 21 28  1  0  0  0  0
M  END
>  <Mol_ID> (1,229)
2564

>  <Formula> (1,229)
C20H22ClN7O

>  <MolWeight> (1,229)
411.88798

>  <Cat> (1,229)
S8666

>  <Name> (1,229)
BAY 1895344

>  <Synonyms> (1,229)
N/A

>  <Target> (1,229)
ATR

>  <Form> (1,229)
hydrochloride

>  <CAS> (1,229)
1876467-74-1(free base)

>  <URL> (1,229)
http://www.selleckchem.com/products/bay-1895344.html

$$$$
CBL0137(CBL-0137).cdx
csChFnd80/03062013462D

 26 27  0  0  0  0  0  0  0  0999 V2000
    6.0124    7.7544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6124    7.7544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1798    6.4229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3124    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4450    6.4229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6756    8.7948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3062    8.5037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8736    7.1722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8103    6.1318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8144    6.1318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7512    7.1722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3186    8.5037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9492    8.7948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3694    9.5441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8020   10.8756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.2530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2554    9.5441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8227   10.8756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6248    9.2530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0999    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0999    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6751    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5297    1.9087    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  2  0  0  0  0
  2  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  3  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  1  1  0  0  0  0
  7 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 12 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
  4 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
M  END
>  <Mol_ID> (1,230)
2565

>  <Formula> (1,230)
C21H25ClN2O2

>  <MolWeight> (1,230)
372.8884

>  <Cat> (1,230)
S8483

>  <Name> (1,230)
CBL0137(CBL-0137)

>  <Synonyms> (1,230)
CBLC137, Curaxin 137

>  <Target> (1,230)
FACT,p53,NF-¦ÊB 

>  <Form> (1,230)
hydrochloride

>  <CAS> (1,230)
1197397-89-9

>  <URL> (1,230)
http://www.selleckchem.com/products/cbl0137-cbl-0137.html

$$$$

csChFnd80/03062013462D

  1  0  0  0  0  0  0  0  0  0999 V2000
   15.0250  -12.2750    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
A    1
No structure
M  END
>  <Mol_ID> (1,231)
2566

>  <Formula> (1,231)
R

>  <Cat> (1,231)
S5104

>  <Name> (1,231)
Tea polyphenol

>  <Synonyms> (1,231)
N/A

>  <Target> (1,231)
Others

>  <CAS> (1,231)
84650-60-2

>  <URL> (1,231)
http://www.selleckchem.com/products/tea-polyphenol.html

$$$$
S5139 Methyl Dihydrojasmonate.cdx
csChFnd80/03062013462D

 16 16  0  0  0  0  0  0  0  0999 V2000
    1.7580    2.4144    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.3263    3.7523    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4566    1.2043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3379    2.5719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2505    4.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6885    4.0636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8566    1.2043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.9503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3780    6.0842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0999    5.3990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5519    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5587    2.4203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4621    5.7104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9580    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8735    7.0458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2357    7.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  5  8  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Mol_ID> (1,232)
2569

>  <Formula> (1,232)
C13H22O3

>  <MolWeight> (1,232)
226.31198

>  <Cat> (1,232)
S5139

>  <Name> (1,232)
Methyl Dihydrojasmonate

>  <Synonyms> (1,232)
Hedione, Kharismal

>  <Target> (1,232)
Others

>  <Form> (1,232)
free base

>  <CAS> (1,232)
24851-98-7

>  <URL> (1,232)
http://www.selleckchem.com/products/methyl-dihydrojasmonate.html

$$$$
S5138 Citral.cdx
csChFnd80/03062013462D

 12 11  0  0  0  0  0  0  0  0999 V2000
    8.4870    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  2 12  1  0  0  0  0
M  END
>  <Mol_ID> (1,233)
2570

>  <Formula> (1,233)
C10H16O

>  <MolWeight> (1,233)
152.23344

>  <Cat> (1,233)
S5138

>  <Name> (1,233)
Citral

>  <Synonyms> (1,233)
Geranialdehyde

>  <Target> (1,233)
Others

>  <Form> (1,233)
free base

>  <CAS> (1,233)
5392-40-5

>  <URL> (1,233)
http://www.selleckchem.com/products/citral.html

$$$$
S3944 Valproic acid.cdx
csChFnd80/03062013462D

 10  9  0  0  0  0  0  0  0  0999 V2000
    2.1078    2.4208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7946    1.2122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7946    3.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7037    2.4208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1985    1.2122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1985    3.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8990    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8990    4.8416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
M  END
>  <Mol_ID> (1,234)
2571

>  <Formula> (1,234)
C8H16O2

>  <MolWeight> (1,234)
144.21144

>  <Cat> (1,234)
S3944

>  <Name> (1,234)
Valproic acid

>  <Synonyms> (1,234)
2-Propylvaleric Acid, Sodium valproate

>  <Target> (1,234)
HDAC1

>  <Form> (1,234)
free base

>  <CAS> (1,234)
99-66-1

>  <URL> (1,234)
http://www.selleckchem.com/products/valproic-acid.html

$$$$
S3973 L-SelenoMethionine.cdx
csChFnd80/03062013462D

  9  8  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.0987    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0629    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6380    1.3975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8483    3.4987    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0644    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2132    1.3949    0.0000 Se  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
>  <Mol_ID> (1,235)
2582

>  <Formula> (1,235)
C5H11NO2Se

>  <MolWeight> (1,235)
196.10634

>  <Cat> (1,235)
S3973

>  <Name> (1,235)
L-SelenoMethionine

>  <Synonyms> (1,235)
N/A

>  <Target> (1,235)
ROS

>  <Form> (1,235)
free base

>  <CAS> (1,235)
3211-76-5

>  <URL> (1,235)
http://www.selleckchem.com/products/l-selenomethionine.html

$$$$
ONC212.cdx
csChFnd80/03062013462D

 32 36  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.6157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.5157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.6157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.7157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    3.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7781    0.1463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1705    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7399    1.2790    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    1.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    3.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    1.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4617    2.7282    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    0.8157    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.0617    0.3033    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13  8  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
 17 18  2  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 14 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 15  2  0  0  0  0
 20 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 20  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
M  END
>  <Mol_ID> (1,236)
2583

>  <Formula> (1,236)
C24H23F3N4O

>  <MolWeight> (1,236)
440.4608296

>  <Cat> (1,236)
S8673

>  <Name> (1,236)
ONC212

>  <Synonyms> (1,236)
N/A

>  <Target> (1,236)
Others

>  <Form> (1,236)
free base

>  <CAS> (1,236)
1807861-48-8

>  <URL> (1,236)
http://www.selleckchem.com/products/onc212.html

$$$$
S3788 Carvacrol.cdx
csChFnd80/03062013462D

 11 11  0  0  0  0  0  0  0  0999 V2000
    4.2000    2.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9002    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8002    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1002    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8002    2.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3002    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7002    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9002    3.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  2  7  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  5  8  1  0  0  0  0
  1 11  1  0  0  0  0
M  END
>  <Mol_ID> (1,237)
2586

>  <Formula> (1,237)
C10H14O

>  <MolWeight> (1,237)
150.21756

>  <Cat> (1,237)
S3788

>  <Name> (1,237)
Carvacrol

>  <Synonyms> (1,237)
cymophenol

>  <Target> (1,237)
Others

>  <Form> (1,237)
free base

>  <CAS> (1,237)
499-75-2

>  <URL> (1,237)
http://www.selleckchem.com/products/carvacrol.html

$$$$
S3779 cis-Anethol.cdx
csChFnd80/03062013462D

 11 11  0  0  0  0  0  0  0  0999 V2000
    4.8516    2.0984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.6984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6401    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0649    2.7968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6364    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4267    2.1016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2764    2.0952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4898    2.7936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2115    0.0032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <Mol_ID> (1,238)
2587

>  <Formula> (1,238)
C10H12O

>  <MolWeight> (1,238)
148.20168

>  <Cat> (1,238)
S3779

>  <Name> (1,238)
cis-Anethole

>  <Synonyms> (1,238)
(Z)-Anethole, Cis-p-Propenylanisole, Cis-p-Anethole

>  <Target> (1,238)
Others

>  <Form> (1,238)
free base

>  <CAS> (1,238)
104-46-1

>  <URL> (1,238)
http://www.selleckchem.com/products/cis-anethole.html

$$$$
S3853 Perillyl alcohol.cdx
csChFnd80/03062013462D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.4227    2.0938    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4299    3.4917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6375    1.3842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6467    4.1889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8543    2.0814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8615    3.4793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0718    4.1781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2842    3.4781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <Mol_ID> (1,239)
2590

>  <Formula> (1,239)
C10H16O

>  <MolWeight> (1,239)
152.23344

>  <Cat> (1,239)
S3853

>  <Name> (1,239)
Perillyl alcohol

>  <Synonyms> (1,239)
Perilla alcohol, Isocarveol

>  <Target> (1,239)
Others

>  <Form> (1,239)
free base

>  <CAS> (1,239)
536-59-4

>  <URL> (1,239)
http://www.selleckchem.com/products/perillyl-alcohol.html

$$$$
S3871 Muscone.cdx
csChFnd80/03062013462D

 17 17  0  0  0  0  0  0  0  0999 V2000
    5.2250    2.2629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1389    3.1270    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.4454    2.9488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7973    2.8143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4517    4.5258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6659    2.2495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4454    4.3341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9938    3.9609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6659    0.8945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5951    3.8567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4756    0.1784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2552    0.8641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7867    1.4424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1523    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2023    1.5636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7839    0.2960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  6  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Mol_ID> (1,240)
2592

>  <Formula> (1,240)
C16H30O

>  <MolWeight> (1,240)
238.4088

>  <Cat> (1,240)
S3871

>  <Name> (1,240)
Muscone

>  <Synonyms> (1,240)
3-Methylcyclopentadecanone, Methylexaltone

>  <Target> (1,240)
Immunology & Inflammation

>  <Form> (1,240)
free base

>  <CAS> (1,240)
541-91-3

>  <URL> (1,240)
http://www.selleckchem.com/products/muscone.html

$$$$
S3893 Bornyl acetate.cdx
csChFnd80/03062013462D

 15 16  0  0  0  0  0  0  0  0999 V2000
    2.4135    2.8407    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0127    1.9180    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6825    4.4328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4957    2.1206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6581    3.4087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5967    1.2305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3335    2.3341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9648    2.1206    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6052    5.4857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7815    5.3555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3200    1.3476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6676    1.7087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9590    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5992    0.6804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  6  0  0  0
  2  6  1  0  0  0  0
  2  7  1  6  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4 11  1  0  0  0  0
  6  8  1  0  0  0  0
  7 12  1  0  0  0  0
  8 11  1  0  0  0  0
  8 15  1  1  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
M  END
>  <Mol_ID> (1,241)
2595

>  <Formula> (1,241)
C12H20O2

>  <MolWeight> (1,241)
196.286

>  <Cat> (1,241)
S3893

>  <Name> (1,241)
Bornyl acetate

>  <Synonyms> (1,241)
 Isobornyl acetate, Bornyl acetic ether, 2-Camphanol acetate

>  <Target> (1,241)
Immunology & Inflammation

>  <Form> (1,241)
free base

>  <CAS> (1,241)
76-49-3

>  <URL> (1,241)
http://www.selleckchem.com/products/bornyl-acetate.html

$$$$
S3891 Vincamine.cdx
csChFnd80/03062013462D

 27 31  0  0  0  0  0  0  0  0999 V2000
    5.0498    4.0822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1657    3.0634    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4215    3.8093    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6096    5.4028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5768    1.7320    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7213    3.7256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8690    2.5287    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3382    4.8681    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0197    5.2901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5119    6.4544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9521    1.4700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2270    1.5171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5660    0.3348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2115    3.2308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2370    2.2485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3201    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8799    6.1924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7062    4.6060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8301    6.3416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7286    0.2148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3539    2.6124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1683    3.2746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6991    0.9351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3128    5.8359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3534    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0249    5.1045    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 27  1  6  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  6  0  0  0
  5 13  1  1  0  0  0
  6 14  2  0  0  0  0
  6  9  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  6  0  0  0
  7 11  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 19  2  0  0  0  0
 10 17  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  2  0  0  0  0
 14 22  1  0  0  0  0
 15 23  1  0  0  0  0
 16 24  1  0  0  0  0
 18 23  1  0  0  0  0
 19 25  1  0  0  0  0
 20 26  1  0  0  0  0
 22 25  2  0  0  0  0
M  END
>  <Mol_ID> (1,242)
2597

>  <Formula> (1,242)
C21H26N2O3

>  <MolWeight> (1,242)
354.44274

>  <Cat> (1,242)
S3891

>  <Name> (1,242)
Vincamine

>  <Synonyms> (1,242)
Angiopac, Devincan, Equipur, Minorin, Novicet, Oxybral, Perval, Sostenil, Tripervan

>  <Target> (1,242)
Others

>  <Form> (1,242)
free base

>  <CAS> (1,242)
1617-90-9

>  <URL> (1,242)
http://www.selleckchem.com/products/vincamine.html

$$$$
HMPL-504(AZD6094, Volitinib).cdx
csChFnd80/03062013462D

 26 30  0  0  0  0  0  0  0  0999 V2000
    3.4240    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6364    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8488    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8488    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6364    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1803    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0032    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1803    2.5326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6114    3.8595    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6249    4.8460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9761    4.1495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9129    3.1091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2823    3.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7149    4.7317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7781    5.7721    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4087    5.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9939    5.3011    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.8475    6.6935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4781    6.9845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    4.1899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    4.4810    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.2685    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    2.2281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1325    5.7555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  1 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  1  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 13  2  0  0  0  0
 16 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 17  1  0  0  0  0
 10 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 10  1  0  0  0  0
 23 26  1  0  0  0  0
M  END
>  <Mol_ID> (1,243)
2598

>  <Formula> (1,243)
C17H15N9

>  <MolWeight> (1,243)
345.3613

>  <Cat> (1,243)
S7674

>  <Name> (1,243)
Savolitinib(AZD6094, HMPL-504)

>  <Synonyms> (1,243)
Volitinib

>  <Target> (1,243)
MET

>  <Form> (1,243)
free base

>  <CAS> (1,243)
1313725-88-0

>  <URL> (1,243)
http://www.selleckchem.com/products/hmpl-504-azd6094-volitinib.html

$$$$
S3813 Bakuchiol.cdx
csChFnd80/03062013462D

 19 19  0  0  0  0  0  0  0  0999 V2000
    7.2746    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4795    2.0870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6993    2.7739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9042    2.0610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1241    2.7479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1391    4.1478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3289    2.0349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2821    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  2  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  2  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
  1 17  1  1  0  0  0
  1 18  1  0  0  0  0
 18 19  2  0  0  0  0
M  END
>  <Mol_ID> (1,244)
2600

>  <Formula> (1,244)
C18H24O

>  <MolWeight> (1,244)
256.38256

>  <Cat> (1,244)
S3813

>  <Name> (1,244)
Bakuchiol

>  <Synonyms> (1,244)
(S)-(+)-Bakuchiol

>  <Target> (1,244)
Immunology & Inflammation related

>  <Form> (1,244)
free base

>  <CAS> (1,244)
10309-37-2

>  <URL> (1,244)
http://www.selleckchem.com/products/bakuchiol.html

$$$$
WT161.cdx
csChFnd80/03062013462D

 34 36  0  0  0  0  0  0  0  0999 V2000
    0.0000    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.0363    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
  8 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19  8  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 32 34  1  0  0  0  0
M  END
>  <Mol_ID> (1,245)
2602

>  <Formula> (1,245)
C27H30N4O3

>  <MolWeight> (1,245)
458.5521

>  <Cat> (1,245)
S8495

>  <Name> (1,245)
WT161

>  <Synonyms> (1,245)
N/A

>  <Target> (1,245)
HDAC1,2,6

>  <Form> (1,245)
free base

>  <CAS> (1,245)
1206731-57-8

>  <URL> (1,245)
http://www.selleckchem.com/products/wt161.html

$$$$
BTSA1.cdx
csChFnd80/03062013462D

 30 34  0  0  0  0  0  0  0  0999 V2000
    6.4012    3.5442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8012    3.5442    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2339    4.8757    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1012    5.6986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9686    4.8757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1012    7.0986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6371    5.3083    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5783    2.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5653    5.3083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1860    2.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3631    1.4253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9325    0.1463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1478    1.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5967    4.3715    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2652    4.8042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8326    6.1356    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4326    6.1356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326    3.9813    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.6980    4.4854    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.8306    5.3083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3980    6.6398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9980    6.6398    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2209    7.7724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6132    7.6261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4361    8.7587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8667   10.0377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4743   10.1840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6514    9.0514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  4  6  2  0  0  0  0
  5  7  2  0  0  0  0
  1  8  1  0  0  0  0
  3  2  1  0  0  0  0
  3  9  1  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  8  1  0  0  0  0
  7 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 16  1  0  0  0  0
  9 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24  9  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 25  1  0  0  0  0
M  END
>  <Mol_ID> (1,246)
2603

>  <Formula> (1,246)
C21H14N6OS2

>  <MolWeight> (1,246)
430.50546

>  <Cat> (1,246)
S8650

>  <Name> (1,246)
BTSA1

>  <Synonyms> (1,246)
N/A

>  <Target> (1,246)
Bax

>  <Form> (1,246)
free base

>  <CAS> (1,246)
314761-14-3

>  <URL> (1,246)
http://www.selleckchem.com/products/btsa1.html

$$$$
Vitamin A palmitate.cdx
csChFnd80/03062013462D

 38 38  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    4.9024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5142    6.1191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9191    6.1191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3452    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5577    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5577    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7701    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3452    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3452    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5577    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  5  9  1  0  0  0  0
  4 10  1  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 12 20  1  0  0  0  0
 16 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
M  END
>  <Mol_ID> (1,247)
2606

>  <Formula> (1,247)
C36H60O2

>  <MolWeight> (1,247)
524.8604

>  <Cat> (1,247)
S4126

>  <Name> (1,247)
Vitamin A Palmitate

>  <Synonyms> (1,247)
N/A

>  <Target> (1,247)
Others

>  <Form> (1,247)
Free Base

>  <CAS> (1,247)
79-81-2 

>  <URL> (1,247)
http://www.selleckchem.com/products/vitamin-a-palmitate.html

$$$$
Bromosporine.cdx
csChFnd80/03062013462D

 28 30  0  0  0  0  0  0  0  0999 V2000
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9220    3.0899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9019    3.0899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5275    8.6368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9580    9.9157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5657    9.7694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8969    8.3457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  2  0  0  0  0
  7 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18  7  1  0  0  0  0
 15 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 16  2  0  0  0  0
 19 22  1  0  0  0  0
 17 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
>  <Mol_ID> (1,248)
2607

>  <Formula> (1,248)
C17H20N6O4S

>  <MolWeight> (1,248)
404.4435

>  <Cat> (1,248)
S7233

>  <Name> (1,248)
Bromosporine

>  <Synonyms> (1,248)
N/A

>  <Target> (1,248)
Epigenetic Reader Domain

>  <Form> (1,248)
Free Base

>  <URL> (1,248)
http://www.selleckchem.com/products/bromosporine.html

$$$$
Minocycline hydrochloride.cdx
csChFnd80/03062013462D

 36 38  0  0  0  0  0  0  0  0999 V2000
    7.2501    3.4849    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2501    2.1074    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4778    4.1760    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0757    4.1857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0370    1.4210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4778    1.3969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2452    0.6959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6958    3.4800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4924    5.5778    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8528    3.4946    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8528    2.1170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0321    0.0144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6814    2.0639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4586    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9188    4.1567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7152    6.2787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2742    6.2834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6541    4.2051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6347    1.4259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8995    1.3872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4264    3.5187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4264    2.1315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6251    0.0192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0788    2.1411    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9817    0.0048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2228    4.2147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1987    1.4403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0048    3.5234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2228    5.6310    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1938    0.0338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4457    6.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0097    6.3318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2645    4.8721    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8674    4.8867    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7070    8.9283    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 34  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  6  0  0  0
  3  8  1  0  0  0  0
  3  9  1  6  0  0  0
  4 10  1  0  0  0  0
  5 11  2  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  2  0  0  0  0
  8 15  1  0  0  0  0
  8 13  2  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 11  1  0  0  0  0
 10 35  1  6  0  0  0
 11 19  1  0  0  0  0
 13 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 19 23  2  0  0  0  0
 20 24  1  0  0  0  0
 20 25  2  0  0  0  0
 21 26  1  0  0  0  0
 21 22  2  0  0  0  0
 22 27  1  0  0  0  0
 26 28  2  0  0  0  0
 26 29  1  0  0  0  0
 27 30  2  0  0  0  0
 27 31  1  0  0  0  0
 28 30  1  0  0  0  0
 29 32  1  0  0  0  0
 29 33  1  0  0  0  0
M  END
>  <Mol_ID> (1,249)
2609

>  <Formula> (1,249)
C23H28ClN3O7

>  <MolWeight> (1,249)
493.93732

>  <Cat> (1,249)
S4226

>  <Name> (1,249)
Minocycline HCl

>  <Synonyms> (1,249)
N/A

>  <Target> (1,249)
Antifectio

>  <Form> (1,249)
Hydrochloride

>  <CAS> (1,249)
13614-98-7

>  <URL> (1,249)
http://www.selleckchem.com/products/minocycline-hcl.html

$$$$
NSC 405020.cdx
csChFnd80/03062013462D

 16 16  0  0  0  0  0  0  0  0999 V2000
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4870    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Mol_ID> (1,250)
2610

>  <Formula> (1,250)
C12H15Cl2NO

>  <MolWeight> (1,250)
260.1596

>  <Cat> (1,250)
S8072

>  <Name> (1,250)
NSC 405020

>  <Synonyms> (1,250)
STK029746

>  <Target> (1,250)
MMP

>  <Form> (1,250)
Free Base

>  <CAS> (1,250)
2044451

>  <URL> (1,250)
http://www.selleckchem.com/products/nsc-405020.html

$$$$
192441-08-0.cdx
csChFnd80/03062013462D

 18 20  0  0  0  0  0  0  0  0999 V2000
    4.6337    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4227    2.1080    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8446    0.7027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8446    2.1080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6337    2.8105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4223    0.7034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2051    0.2841    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2051    2.5265    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0596    2.7809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9825    1.4053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9617    4.7564    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2172    4.2057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6906    2.5212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.7745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6337    4.2057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2141    0.0058    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4254    4.9032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0965    1.2589    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  6  1  2  0  0  0  0
  2  6  1  0  0  0  0
  5  2  2  0  0  0  0
  4  3  2  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
  5  4  1  0  0  0  0
 15  5  1  0  0  0  0
 16  6  1  0  0  0  0
 10  7  2  0  0  0  0
  8 10  1  0  0  0  0
  9 12  2  0  0  0  0
 13  9  1  0  0  0  0
 11 12  1  0  0  0  0
 14 11  1  0  0  0  0
 12 17  1  0  0  0  0
 18 13  1  0  0  0  0
 14 13  2  0  0  0  0
 17 15  1  0  0  0  0
M  END
>  <Mol_ID> (1,251)
2612

>  <Formula> (1,251)
C10H8BrN5OS

>  <MolWeight> (1,251)
326.17242

>  <Cat> (1,251)
S8056

>  <Name> (1,251)
Lomeguatrib

>  <Synonyms> (1,251)
PaTrin-2

>  <Target> (1,251)
DNA Methyltransferase

>  <Form> (1,251)
Free Base

>  <CAS> (1,251)
192441-08-0

>  <URL> (1,251)
http://www.selleckchem.com/products/lomeguatrib.html

$$$$
NSC319726.cdx
csChFnd80/03062013462D

 16 17  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    0.7049    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.8183    2.4352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1807    3.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8284    4.1499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 12  1  0  0  0  0
M  END
>  <Mol_ID> (1,252)
2613

>  <Formula> (1,252)
C11H14N4S

>  <MolWeight> (1,252)
234.32066

>  <Cat> (1,252)
S7149

>  <Name> (1,252)
NSC319726

>  <Synonyms> (1,252)
N/A

>  <Target> (1,252)
p53

>  <Form> (1,252)
Free Base

>  <CAS> (1,252)
71555-25-4

>  <URL> (1,252)
http://www.selleckchem.com/products/nsc319726.html

$$$$
Apramycin Sulfate.cdx
csChFnd80/03062013462D

 44 46  0  0  0  0  0  0  0  0999 V2000
    8.5918    6.7857    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5918    8.1638    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3767    6.0902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8069    6.0902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3767    8.8592    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.8069    8.8592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1488    6.7857    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.0160    6.7857    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1488    8.1638    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3767   10.2197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0160    8.1638    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4169    5.8793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1596    5.6493    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9643    8.8418    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1102    9.0469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1845    5.8793    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9397   10.2981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5681    9.0469    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4891    7.1001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4643    4.6630    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.2389    7.8015    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.3173   10.2620    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1040    7.1001    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0440    4.6630    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1422    3.4845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6778    7.8015    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.8941    6.4715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6778   10.2620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7062   11.4840    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3661    5.8968    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4506    8.2916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3486    3.5089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3909    9.0047    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.3909    6.6345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.9215    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1706    9.4644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7643    8.9626    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5495    5.1474    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7374    9.9475    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7649    1.3637    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.1213    1.7157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4060    2.7203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1238    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4119    0.9931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 38  1  1  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2 39  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  1  0  0  0
  6 11  1  0  0  0  0
  7 12  1  6  0  0  0
  7  9  1  0  0  0  0
  8 13  1  6  0  0  0
  8 11  1  0  0  0  0
  9 14  1  1  0  0  0
 11 15  1  6  0  0  0
 16 12  1  6  0  0  0
 14 17  1  0  0  0  0
 18 15  1  6  0  0  0
 16 19  1  0  0  0  0
 16 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 20 24  1  0  0  0  0
 20 25  1  6  0  0  0
 21 26  1  0  0  0  0
 21 27  1  1  0  0  0
 22 28  1  0  0  0  0
 22 29  1  1  0  0  0
 23 30  1  0  0  0  0
 23 31  1  1  0  0  0
 24 32  1  1  0  0  0
 24 30  1  0  0  0  0
 26 33  1  0  0  0  0
 26 34  1  6  0  0  0
 28 33  1  0  0  0  0
 30 35  1  6  0  0  0
 31 36  1  0  0  0  0
 33 37  1  1  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 40 43  2  0  0  0  0
 40 44  2  0  0  0  0
M  END
>  <Mol_ID> (1,253)
2614

>  <Formula> (1,253)
C21H43N5O15S

>  <MolWeight> (1,253)
637.65562

>  <Cat> (1,253)
S4254

>  <Name> (1,253)
Apramycin Sulfate

>  <Synonyms> (1,253)
N/A

>  <Target> (1,253)
Antifection

>  <Form> (1,253)
Sulfate

>  <CAS> (1,253)
65710-07-8

>  <URL> (1,253)
http://www.selleckchem.com/products/apramycin-sulfate.html

$$$$
EPZ005687.cdx
csChFnd80/03062013462D

 40 45  0  0  0  0  0  0  0  0999 V2000
    4.8497    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5183    8.8326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6954    7.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5183    6.5674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0856   10.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9085   11.2967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0856   12.4293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7542   11.9967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7542   10.5967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368   10.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    9.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  2  1  0  0  0  0
  7 10  1  0  0  0  0
  3 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 15  2  0  0  0  0
 10 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 10  1  0  0  0  0
  5 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 25  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 32  1  0  0  0  0
 16 38  2  0  0  0  0
 18 39  1  0  0  0  0
 20 40  1  0  0  0  0
M  END
>  <Mol_ID> (1,254)
2615

>  <Formula> (1,254)
C32H37N5O3

>  <MolWeight> (1,254)
539.66788

>  <Cat> (1,254)
S7004

>  <Name> (1,254)
EPZ005687

>  <Synonyms> (1,254)
N/A

>  <Target> (1,254)
Histone Methyltransferase

>  <Form> (1,254)
Free Base

>  <CAS> (1,254)
1396772-26-1

>  <URL> (1,254)
http://www.selleckchem.com/products/epz005687.html

$$$$
AZD3514.cdx
csChFnd80/03062013462D

 37 41  0  0  0  0  0  0  0  0999 V2000
    8.3150    9.6998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3150    8.2998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5275    7.5998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7399    8.2998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7399    9.6998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5275   10.3998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9523   10.3998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1026    7.5998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8901    8.2998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6777    7.5998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6777    6.1998    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8901    5.4998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1026    6.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4653    5.4998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2528    6.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0404    5.4998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0404    4.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2528    3.3998    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4653    4.0998    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1630    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5694    1.8840    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9618    2.0304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8985    0.9900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8885    1.9799    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8885    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9086    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.1648    9.6998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3772   10.3998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5896    9.6998    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5896    8.2998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8021    7.5998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0145    8.2998    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.0145    9.6998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8021   10.3998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2269    7.5998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4394    8.2998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2269    6.1998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  8  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 14  2  0  0  0  0
 17 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 18  1  0  0  0  0
 22 23  1  0  0  0  0
  7 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 29  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
M  END
>  <Mol_ID> (1,255)
2616

>  <Formula> (1,255)
C25H32F3N7O2

>  <MolWeight> (1,255)
519.5624896

>  <Cat> (1,255)
S7040

>  <Name> (1,255)
AZD3514

>  <Synonyms> (1,255)
N/A

>  <Target> (1,255)
Androgen Receptor

>  <Form> (1,255)
Free Base

>  <CAS> (1,255)
1240299-33-5

>  <URL> (1,255)
http://www.selleckchem.com/products/azd3514.html

$$$$
SKI II (SphK-I2).cdx
csChFnd80/03062013462D

 20 22  0  0  0  0  0  0  0  0999 V2000
    5.6000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4229    2.3451    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4229    0.0798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7544    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7544    0.5124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8870    2.7353    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1660    2.1659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   11.2986    2.9888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3123    0.7736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5776    2.4194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5913    0.2041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7239    1.0270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0029    0.4576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 11  1  0  0  0  0
  7  8  1  0  0  0  0
  9 12  2  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (1,256)
2618

>  <Formula> (1,256)
C15H11ClN2OS

>  <MolWeight> (1,256)
302.77864

>  <Cat> (1,256)
S7176

>  <Name> (1,256)
SKI II

>  <Synonyms> (1,256)
SphK-I2, Sphingosine Kinase Inhibitor 2

>  <Target> (1,256)
S1P Receptor

>  <Form> (1,256)
Free Base

>  <CAS> (1,256)
312636-16-1

>  <URL> (1,256)
http://www.selleckchem.com/products/ski-ii.html

$$$$
GW501516.cds
csChFnd80/03062013462D

 30 32  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.0972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2094    1.3989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4188    2.0972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6282    1.3989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2094    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8376    2.0972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0513    1.3965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2649    2.0972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2649    3.4986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0513    4.1992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8376    3.4986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0513    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4743    4.1968    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.6837    3.4986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8931    4.1968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1751    3.6262    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.1110    4.6683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4107    5.8785    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0396    5.5906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0029    6.5263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5000    4.5239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0714    3.2443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4637    3.0972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2874    4.2309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7174    5.5111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3237    5.6576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6764    4.0865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8208    5.4755    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.5320    2.6975    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   20.0654    3.9421    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  2  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  6  1  0  0  0  0
  7 12  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 15  2  0  0  0  0
 19 20  1  0  0  0  0
 17 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 21  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
M  END
>  <Mol_ID> (1,257)
2619

>  <Formula> (1,257)
C21H18F3NO3S2

>  <MolWeight> (1,257)
453.4977296

>  <Cat> (1,257)
S5615

>  <Name> (1,257)
GW501516

>  <Synonyms> (1,257)
N/A

>  <Target> (1,257)
PPAR¦Ä

>  <Form> (1,257)
free base

>  <CAS> (1,257)
317318-70-0

>  <URL> (1,257)
http://selleckchem.com/products/.html

$$$$
purmorphamine.cdx
csChFnd80/03062013462D

 39 45  0  0  0  0  0  0  0  0999 V2000
    8.5963    4.8968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5963    6.2968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9278    4.4642    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3839    4.1968    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3839    6.9968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9278    6.7295    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1714    6.2968    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1714    4.8968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7507    5.5968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3839    8.4017    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9590    4.1968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4718   11.2193    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9590    2.7936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6885   10.5168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.0818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3604    3.1327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   12.6363    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1672    9.1041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9381   11.2461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6902    9.1041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7102    0.6892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1628   10.5198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9566    8.4152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4591   12.6318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2369   10.5012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1872    2.0859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1872    0.6892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4996    2.7936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2336   13.3327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0110   11.2208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9581    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7298    2.8417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4236    2.0923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4996    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2890    2.0859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1624    1.5102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8563    0.7609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2890    0.6892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2257    0.4698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  2  1  0  0  0  0
  9  3  1  0  0  0  0
 16  3  1  0  0  0  0
  8  4  2  0  0  0  0
 10  5  1  0  0  0  0
  7  5  2  0  0  0  0
  9  6  2  0  0  0  0
  7  8  1  0  0  0  0
 11  8  1  0  0  0  0
 18 10  1  0  0  0  0
 13 11  1  0  0  0  0
 12 14  1  0  0  0  0
 24 12  1  0  0  0  0
 25 12  1  0  0  0  0
 15 13  2  0  0  0  0
 26 13  1  0  0  0  0
 14 20  1  0  0  0  0
 19 14  2  0  0  0  0
 21 15  1  0  0  0  0
 28 15  1  0  0  0  0
 32 16  1  0  0  0  0
 33 16  1  0  0  0  0
 17 30  1  0  0  0  0
 17 29  1  0  0  0  0
 22 18  2  0  0  0  0
 23 18  1  0  0  0  0
 19 22  1  0  0  0  0
 20 23  2  0  0  0  0
 34 21  1  0  0  0  0
 21 31  2  0  0  0  0
 29 24  1  0  0  0  0
 30 25  1  0  0  0  0
 27 26  2  0  0  0  0
 31 27  1  0  0  0  0
 35 28  2  0  0  0  0
 36 32  1  0  0  0  0
 37 33  1  0  0  0  0
 34 38  2  0  0  0  0
 38 35  1  0  0  0  0
 39 36  1  0  0  0  0
 37 39  1  0  0  0  0
M  END
>  <Mol_ID> (1,258)
2621

>  <Formula> (1,258)
C31H32N6O2

>  <MolWeight> (1,258)
520.62478

>  <Cat> (1,258)
S3042

>  <Name> (1,258)
Purmorphamine

>  <Synonyms> (1,258)
N/A

>  <Target> (1,258)
Hedgehog/Smoothened

>  <Form> (1,258)
Free Base

>  <CAS> (1,258)
483367-10-8

>  <URL> (1,258)
http://www.selleckchem.com/products/purmorphamine.html

$$$$
MEK162 (ARRY-438162).cdx
csChFnd80/03062013462D

 27 29  0  0  0  0  0  0  0  0999 V2000
    2.1544    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    3.9253    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    1.6601    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3918    0.3332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    5.5879    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    4.1903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9957    2.0927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2039    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4122    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6204    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8286    2.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9999    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9999    7.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5750    7.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5750    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2081    5.5927    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    9.7854    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  2  1  0  0  0  0
  9 10  1  0  0  0  0
  6 11  1  0  0  0  0
  5 12  1  0  0  0  0
  4 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 12 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 20  1  0  0  0  0
 21 26  1  0  0  0  0
 23 27  1  0  0  0  0
M  END
>  <Mol_ID> (1,259)
2622

>  <Formula> (1,259)
C17H15BrF2N4O3

>  <MolWeight> (1,259)
441.2268064

>  <Cat> (1,259)
S7007

>  <Name> (1,259)
Binimetinib (MEK162, ARRY-162, ARRY-438162)

>  <Synonyms> (1,259)
N/A

>  <Target> (1,259)
MEK

>  <Form> (1,259)
Free Base

>  <CAS> (1,259)
606143-89-9

>  <URL> (1,259)
http://www.selleckchem.com/products/mek162.html

$$$$
brefeldin A.cdx
csChFnd80/03062013462D

 22 23  0  0  0  0  0  0  0  0999 V2000
    3.5129    3.3048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1606    3.6672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3981    2.4930    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2791    1.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5861    1.9068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8336    1.2712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0077    2.0337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9344    3.4317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6870    4.0673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2551    1.3981    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4292    2.1606    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3560    3.5587    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1086    4.1942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7815    1.7982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5440    2.9724    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6630    4.0604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5129    0.5087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4292    4.9567    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3284    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9421    3.0456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6482    0.7778    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  8  9  1  0  0  0  0
  9  1  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  8  2  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 12  1  0  0  0  0
  3 17  1  1  0  0  0
  5 18  2  0  0  0  0
 12 19  1  1  0  0  0
 10 20  1  6  0  0  0
 15 21  1  6  0  0  0
 11 22  1  6  0  0  0
M  END
>  <Mol_ID> (1,260)
2623

>  <Formula> (1,260)
C16H24O4

>  <MolWeight> (1,260)
280.35936

>  <Cat> (1,260)
S7046

>  <Name> (1,260)
Brefeldin A 

>  <Synonyms> (1,260)
BFA

>  <Target> (1,260)
ATPase

>  <Form> (1,260)
Free Base

>  <CAS> (1,260)
20350-15-6

>  <URL> (1,260)
http://www.selleckchem.com/products/brefeldin-a.html

$$$$
GSK2334470.cdx
csChFnd80/03062013462D

 34 38  0  0  0  0  0  0  0  0999 V2000
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8807    4.4674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.7036    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.8807    6.7326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3133    8.0641    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    6.9976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
 12 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 18 19  1  0  0  0  0
  7 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24  7  1  0  0  0  0
 23 25  1  1  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 28  1  0  0  0  0
 20 34  1  1  0  0  0
M  END
>  <Mol_ID> (1,261)
2625

>  <Formula> (1,261)
C25H34N8O

>  <MolWeight> (1,261)
462.59046

>  <Cat> (1,261)
S7087

>  <Name> (1,261)
GSK2334470

>  <Synonyms> (1,261)
N/A

>  <Target> (1,261)
PDK-1

>  <Form> (1,261)
Free Base

>  <CAS> (1,261)
1227911-45-6

>  <URL> (1,261)
http://www.selleckchem.com/products/gsk2334470.html

$$$$
SC144.cdx
csChFnd80/03062013462D

 24 27  0  0  0  0  0  0  0  0999 V2000
    0.0000    6.5674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.1674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3315    4.7347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    5.8674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3315    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5467    6.0137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1161    7.2927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2932    8.4253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9009    8.2789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8627    9.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0398   10.8369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6474   10.6905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0780    9.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6072   12.1114    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3668    4.8850    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7543    5.0308    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7010    4.0061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0618    4.3136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2869    2.6738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9213    2.3652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5057    1.0283    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4557    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8213    0.3086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2369    1.6455    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  9  1  0  0  0  0
 11 14  1  0  0  0  0
  6 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 19  1  0  0  0  0
M  END
>  <Mol_ID> (1,262)
2626

>  <Formula> (1,262)
C16H11FN6O

>  <MolWeight> (1,262)
322.2965432

>  <Cat> (1,262)
S7124

>  <Name> (1,262)
SC144

>  <Synonyms> (1,262)
N/A

>  <Target> (1,262)
P-gp

>  <Form> (1,262)
Free Base

>  <CAS> (1,262)
895158-95-9

>  <URL> (1,262)
http://www.selleckchem.com/products/sc144.html

$$$$
TIC10.cdx
csChFnd80/03062013462D

 29 33  0  0  0  0  0  0  0  0999 V2000
    0.0000    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0310    4.4674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8539    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0310    6.7326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13  8  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
 15 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 16  1  0  0  0  0
 14 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 22  1  0  0  0  0
 23 28  1  0  0  0  0
 17 29  2  0  0  0  0
M  END
>  <Mol_ID> (1,263)
2627

>  <Formula> (1,263)
C24H26N4O

>  <MolWeight> (1,263)
386.48944

>  <Cat> (1,263)
S7127

>  <Name> (1,263)
TIC10 analogue

>  <Synonyms> (1,263)
TRAIL-inducing Compound 10

>  <Target> (1,263)
Akt

>  <Form> (1,263)
Free Base

>  <CAS> (1,263)
41276-02-2

>  <URL> (1,263)
http://www.selleckchem.com/products/tic10.html

$$$$
GSK525762 (I-BET-762).cdx
csChFnd80/03062013462D

 30 33  0  0  0  0  0  0  0  0999 V2000
    5.9828    8.5482    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3458    8.1686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8959    7.0133    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2232    5.6454    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8409    5.3946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8092    6.3128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8348    7.7157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5757    5.6119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3952    6.3883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4009    7.7773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6481    8.4128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2352   10.4452    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1022    9.3524    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9841   10.0477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8545   10.8748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1827    5.6883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.4662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4622    4.0468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1056    3.7009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7346    2.3452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7170    1.3478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0720    1.6999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4446    3.0494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3383    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.1125    7.7157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3250    7.0157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5374    7.7157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3250    5.6157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7498    7.0157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9623    7.7157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  1  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  7 11  2  0  0  0  0
  6  8  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
  1 14  1  0  0  0  0
  2 13  2  0  0  0  0
 14 15  1  0  0  0  0
 16 17  1  0  0  0  0
  9 16  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 18 23  2  0  0  0  0
 21 24  1  0  0  0  0
  5 18  1  0  0  0  0
  3 25  1  6  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
M  END
>  <Mol_ID> (1,264)
2628

>  <Formula> (1,264)
C22H22ClN5O2

>  <MolWeight> (1,264)
423.89538

>  <Cat> (1,264)
S7189

>  <Name> (1,264)
I-BET-762

>  <Synonyms> (1,264)
GSK525762, GSK525762A

>  <Target> (1,264)
Epigenetic Reader Domain

>  <Form> (1,264)
Free Base

>  <CAS> (1,264)
1260907-17-2

>  <URL> (1,264)
http://www.selleckchem.com/products/i-bet-762.html

$$$$
BIO (6-bromoindirubin-3-oxime).cdx
csChFnd80/03062013462D

 22 25  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.0641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.7641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.8641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    1.3315    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    2.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    3.5967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1890    4.9282    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2522    5.9686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9793    2.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8021    1.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1336    1.7641    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1336    3.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8021    3.5967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1740    4.1009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8830    5.4703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5515    5.9029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5111    4.9661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9234    6.4071    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    6.3695    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  8 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 12  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 16  1  0  0  0  0
 18 21  1  0  0  0  0
 13 22  2  0  0  0  0
M  END
>  <Mol_ID> (1,265)
2629

>  <Formula> (1,265)
C16H10BrN3O2

>  <MolWeight> (1,265)
356.1735

>  <Cat> (1,265)
S7198

>  <Name> (1,265)
BIO

>  <Synonyms> (1,265)
GSK-3 Inhibitor IX, 6-bromoindirubin-3-oxime

>  <Target> (1,265)
GSK-3

>  <Form> (1,265)
Free Base

>  <CAS> (1,265)
667463-62-9

>  <URL> (1,265)
http://www.selleckchem.com/products/bio.html

$$$$

csChFnd80/03062013462D

 29 28  0  0  0  0  0  0  0  0999 V2000
    3.3123    3.5633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0146    4.7797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0146    2.3466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9123    3.5633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4194    4.7797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3147    5.9921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4194    2.3466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.3509    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    6.1219    3.5633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0146    7.2045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1194    1.1343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    1.1386    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.4248    1.6509    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.5193    1.1343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2193    2.3466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5169    3.5633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6241    2.3467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2193    4.7797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3265    3.5633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6240    4.7797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5193    5.9921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7264    3.5633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3240    5.9921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1195    5.9921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4263    2.3509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7239    5.9921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1921    0.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    2.5334    0.2927    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7  9  1  0  0  0  0
  8 12  2  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
 11 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
 20 23  1  0  0  0  0
 20 21  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 23 26  1  0  0  0  0
 24 27  1  0  0  0  0
M  END
>  <Mol_ID> (1,266)
2630

>  <Formula> (1,266)
C18H19Na2O8P

>  <MolWeight> (1,266)
440.291961

>  <Cat> (1,266)
S7204

>  <Name> (1,266)
Fosbretabulin (Combretastatin A4 Phosphate, 

>  <Synonyms> (1,266)
N/A

>  <Target> (1,266)
Microtubule Associated

>  <Form> (1,266)
Disodium salt

>  <CAS> (1,266)
168555-66-6

>  <URL> (1,266)
http://www.selleckchem.com/products/fosbretabulin-disodium-combretastatin-a-4-phosphate-dis

$$$$
Thiamet G.cdx
csChFnd80/03062013462D

 18 19  0  0  0  0  0  0  0  0999 V2000
    2.4249    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1812    1.6674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1812    3.9326    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.4041    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1041    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5041    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9961    4.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9961    0.7077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  1 13  1  1  0  0  0
  5 14  1  1  0  0  0
  4 15  1  1  0  0  0
  3 16  1  1  0  0  0
  2 17  1  6  0  0  0
 13 18  1  0  0  0  0
M  END
>  <Mol_ID> (1,267)
2631

>  <Formula> (1,267)
C9H16N2O4S

>  <MolWeight> (1,267)
248.29934

>  <Cat> (1,267)
S7213

>  <Name> (1,267)
Thiamet G 

>  <Synonyms> (1,267)
N/A

>  <Target> (1,267)
Others

>  <Form> (1,267)
Free Base

>  <CAS> (1,267)
1009816-48-1

>  <URL> (1,267)
http://www.selleckchem.com/products/thiamet-g.html

$$$$
RepSox (E-616452, SJN 2511).cdx
csChFnd80/03062013462D

 22 25  0  0  0  0  0  0  0  0999 V2000
    3.1033    3.5086    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4880    3.3204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0192    2.0223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1611    0.9161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7741    1.1062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9160    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5289    0.1901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8581    2.5925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2452    2.4024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1128    6.5522    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2190    5.6941    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7447    4.3769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3477    4.4191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9549    5.7653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5289    3.2230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9195    1.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7064    0.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1026    0.9071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7120    2.1675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9251    3.3254    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1034    2.2696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  1 10  2  0  0  0  0
  5 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 11 15  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 16 21  2  0  0  0  0
 20 22  1  0  0  0  0
 13 16  1  0  0  0  0
  2 14  1  0  0  0  0
M  END
>  <Mol_ID> (1,268)
2633

>  <Formula> (1,268)
C17H13N5

>  <MolWeight> (1,268)
287.31862

>  <Cat> (1,268)
S7223

>  <Name> (1,268)
RepSox

>  <Synonyms> (1,268)
E-616452, SJN 2511

>  <Target> (1,268)
TGF-beta/Smad

>  <Form> (1,268)
Free Base

>  <CAS> (1,268)
446859-33-2

>  <URL> (1,268)
http://www.selleckchem.com/products/repsox.html

$$$$
RGFP966.cdx
csChFnd80/03062013462D

 27 29  0  0  0  0  0  0  0  0999 V2000
   14.9843    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9843    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1968    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4092    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4092    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1968    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7719    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5595    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3470    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5595    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1346    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9222    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1968    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.6217    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.7758    4.1923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4064    4.4834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7064    3.2710    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6432    2.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3141    3.1246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4688    4.2407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0797    4.0666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2344    5.1827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7783    6.4727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9330    7.5887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5439    7.4147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.1247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8453    5.0087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
  6 13  1  0  0  0  0
  4 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 12  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 22  1  0  0  0  0
M  END
>  <Mol_ID> (1,269)
2634

>  <Formula> (1,269)
C21H19FN4O

>  <MolWeight> (1,269)
362.4001632

>  <Cat> (1,269)
S7229

>  <Name> (1,269)
RGFP966

>  <Synonyms> (1,269)
N/A

>  <Target> (1,269)
HDAC

>  <Form> (1,269)
Free Base

>  <CAS> (1,269)
1396841-57-8

>  <URL> (1,269)
http://www.selleckchem.com/products/rgfp966.html

$$$$
Ferrostatin-1 (Fer-1).cdx
csChFnd80/03062013462D

 19 20  0  0  0  0  0  0  0  0999 V2000
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  6  8  1  0  0  0  0
  4  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 10  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Mol_ID> (1,270)
2635

>  <Formula> (1,270)
C15H22N2O2

>  <MolWeight> (1,270)
262.34738

>  <Cat> (1,270)
S7243

>  <Name> (1,270)
Ferrostatin-1 (Fer-1)

>  <Synonyms> (1,270)
N/A

>  <Target> (1,270)
Ferroptosis

>  <Form> (1,270)
Free Base

>  <CAS> (1,270)
347174-05-4

>  <URL> (1,270)
http://www.selleckchem.com/products/ferrostatin-1-fer-1.html

$$$$
AZD2858.cdx
csChFnd80/03062013462D

 32 35  0  0  0  0  0  0  0  0999 V2000
    9.6953    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1201    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1201    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    7.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3326    7.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3326    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3326    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5450    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7575    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7575    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9699    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1823    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1823    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9699    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.1455    4.0124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5455    1.5876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
  7 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22  7  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  2  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 26  1  0  0  0  0
 29 32  1  0  0  0  0
M  END
>  <Mol_ID> (1,271)
2636

>  <Formula> (1,271)
C21H23N7O3S

>  <MolWeight> (1,271)
453.51742

>  <Cat> (1,271)
S7253

>  <Name> (1,271)
AZD2858

>  <Synonyms> (1,271)
N/A

>  <Target> (1,271)
GSK-3

>  <Form> (1,271)
Free Base

>  <CAS> (1,271)
486424-20-8

>  <URL> (1,271)
http://www.selleckchem.com/products/azd2858.html

$$$$
¦Â-Lapachone (ARQ-501).cdx
csChFnd80/03062013462D

 18 20  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    1.4024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8598    7.2899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8397    7.2899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  7 11  2  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 10  1  0  0  0  0
  8 16  2  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
M  END
>  <Mol_ID> (1,272)
2637

>  <Formula> (1,272)
C15H14O3

>  <MolWeight> (1,272)
242.26986

>  <Cat> (1,272)
S7261

>  <Name> (1,272)
Beta-Lapachone

>  <Synonyms> (1,272)
¦Â-Lapachone, ARQ-501

>  <Target> (1,272)
Topoisomerase

>  <Form> (1,272)
Free Base

>  <CAS> (1,272)
4707-32-8

>  <URL> (1,272)
http://www.selleckchem.com/products/beta-lapachone.html

$$$$
PluriSln 1(NSC 14613).cdx
csChFnd80/03062013462D

 16 17  0  0  0  0  0  0  0  0999 V2000
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  7  8  2  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 11 16  2  0  0  0  0
 10 11  1  0  0  0  0
  7  9  1  0  0  0  0
  3  7  1  0  0  0  0
M  END
>  <Mol_ID> (1,273)
2640

>  <Formula> (1,273)
C12H11N3O

>  <MolWeight> (1,273)
213.23524

>  <Cat> (1,273)
S8076

>  <Name> (1,273)
PluriSIn #1 (NSC 14613)

>  <Synonyms> (1,273)
N/A

>  <Target> (1,273)
Dehydrogenase

>  <Form> (1,273)
Free Base

>  <CAS> (1,273)
91396-88-2

>  <URL> (1,273)
http://www.selleckchem.com/products/PluriSIn-1-nsc-14613.html

$$$$
SGC 0946.cdx
csChFnd80/03062013462D

 40 43  0  0  0  0  0  0  0  0999 V2000
    2.4248    2.1071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6414    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8579    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8579    2.1071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6414    2.8094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    1.5947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    4.0195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0704    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2827    0.7023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2827    2.1023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4951    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7075    0.7023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7075    2.1023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9199    2.8023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9199    4.2022    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7075    4.9022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4951    4.2022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7075    6.3021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1323    4.9022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3797    4.2666    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.5994    2.8791    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.9869    2.6593    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.6246    3.9110    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.6313    4.9042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0074    4.1300    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6095    1.8892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6224    1.4120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0007    3.1366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2524    3.7744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0325    5.1619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6451    5.3817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9273    1.7338    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.1054    0.9687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3570    1.6065    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.4306    3.0093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6779    3.6448    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.0224    6.1518    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 18 22  1  0  0  0  0
 23 22  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 23  1  0  0  0  0
 26 28  1  1  0  0  0
 24 29  1  6  0  0  0
 25 30  1  6  0  0  0
 28 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 28  1  0  0  0  0
 31 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 32  1  0  0  0  0
 38 39  1  0  0  0  0
 33 40  1  0  0  0  0
M  END
>  <Mol_ID> (1,274)
2641

>  <Formula> (1,274)
C28H40BrN7O4

>  <MolWeight> (1,274)
618.5657

>  <Cat> (1,274)
S7079

>  <Name> (1,274)
SGC 0946

>  <Synonyms> (1,274)
N/A

>  <Target> (1,274)
Histone Methyltransferase

>  <Form> (1,274)
Free Base

>  <URL> (1,274)
http://www.selleckchem.com/products/sgc-0946.html

$$$$
Erastin.cdx
csChFnd80/03062013462D

 39 43  0  0  0  0  0  0  0  0999 V2000
    7.0222    7.2601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3222    8.4724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9269    8.4724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2326    7.2699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9254    6.0699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3088    6.0699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0171    4.8430    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2128    4.8356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7998    4.8356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9063    3.6344    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3128    3.6232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0063    2.4220    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.3020    1.2022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2031    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    2.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1038    1.2107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8028    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1957    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8906    1.2036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1004    3.6283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    3.6283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3976    2.4220    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0976    1.2096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0975    3.6343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4975    1.2096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4975    3.6343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1973    2.4222    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5974    2.4222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2962    3.6327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2984    1.2079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6973    3.6327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3970    4.8446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8019    4.8446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5042    6.0610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8019    7.2775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3973    7.2775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6949    6.0610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5019    8.4899    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  7 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 11 10  1  0  0  0  0
 10 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 15 20  1  0  0  0  0
 20 21  1  0  0  0  0
 12 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 32  1  0  0  0  0
 35 38  1  0  0  0  0
 21 39  1  0  0  0  0
M  END
>  <Mol_ID> (1,275)
2642

>  <Formula> (1,275)
C30H31ClN4O4

>  <MolWeight> (1,275)
547.04454

>  <Cat> (1,275)
S7242

>  <Name> (1,275)
Erastin

>  <Synonyms> (1,275)
N/A

>  <Target> (1,275)
Ferroptosis

>  <Form> (1,275)
Free Base

>  <CAS> (1,275)
571203-78-6

>  <URL> (1,275)
http://www.selleckchem.com/products/erastin.html

$$$$
RAD51 inhibitor RI-1.cdx
csChFnd80/03062013462D

 22 24  0  0  0  0  0  0  0  0999 V2000
    2.1000    2.5257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    2.5257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    3.7381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    4.9506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    4.9506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    3.7381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.7381    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    1.3133    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    3.7381    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4229    2.6055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7544    3.0381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7544    4.4381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4229    4.8708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9903    6.2022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9903    1.2740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8870    5.2610    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.8870    2.2152    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7407    0.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8733    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1522    0.5694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2986    1.9618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1660    2.7847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  1  8  1  0  0  0  0
  3  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13  9  1  0  0  0  0
 13 14  2  0  0  0  0
 10 15  2  0  0  0  0
 12 16  1  0  0  0  0
 11 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 17  1  0  0  0  0
M  END
>  <Mol_ID> (1,276)
2643

>  <Formula> (1,276)
C14H11Cl3N2O3

>  <MolWeight> (1,276)
361.60774

>  <Cat> (1,276)
S8077

>  <Name> (1,276)
RI-1

>  <Synonyms> (1,276)
RAD51 inhibitor 1

>  <Target> (1,276)
Others

>  <Form> (1,276)
Free Base

>  <CAS> (1,276)
415713-60-9

>  <URL> (1,276)
http://www.selleckchem.com/products/ri-1.html

$$$$
Ro 31-8220 mesylate.cdx
csChFnd80/03062013462D

 38 41  0  0  0  0  0  0  0  0999 V2000
   10.3410    6.1078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9738    6.4088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5518    7.7403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4906    8.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8477    8.4691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2671    7.1457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8380    5.5844    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7077    6.4095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1569    7.7503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3432    8.8896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8062   10.2329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8380    4.1844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0499    3.4847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0499    2.0844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2622    1.3845    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.1408   10.6558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6652   11.0566    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4244    8.4910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.1568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9431    6.1222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3107    6.4217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7353    7.7490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7920    8.7904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4517    5.6058    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5882    6.4395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1578    7.7528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9778    8.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5331   10.2390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2014   10.6711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4517    4.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4746    2.0845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4746    3.4844    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6871    1.3844    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0533    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0533    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.6533    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4533    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0533    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  3  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 11 16  2  0  0  0  0
 11 17  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 18  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 22  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 17 28  1  0  0  0  0
 10 27  2  0  0  0  0
 24 30  1  0  0  0  0
 15 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  2  0  0  0  0
 35 38  1  0  0  0  0
M  END
>  <Mol_ID> (1,277)
2644

>  <Formula> (1,277)
C26H27N5O5S2

>  <MolWeight> (1,277)
553.65308

>  <Cat> (1,277)
S7207

>  <Name> (1,277)
Ro 31-8220 Mesylate

>  <Synonyms> (1,277)
Bisindolylmaleimide IX Mesylate

>  <Target> (1,277)
PKC

>  <Form> (1,277)
Mesylate

>  <CAS> (1,277)
138489-18-6

>  <URL> (1,277)
http://www.selleckchem.com/products/ro-31-8220-mesylate.html

$$$$
Bardoxolone Methyl.cdx
csChFnd80/03062013462D

 40 44  0  0  0  0  0  0  0  0999 V2000
    9.7022    7.3612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9157    8.0594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1271    7.3576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1251    5.9576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9136    5.2628    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9095    3.8595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6960    3.1612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4831    3.8629    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    3.1633    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2691    1.7648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0556    1.0666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8443    1.7683    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6308    1.0701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4189    1.7728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4164    3.1631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6350    3.8702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8475    3.1684    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0598    3.8665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0618    5.2666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2763    5.9648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4869    5.2630    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7007    5.9621    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1310    4.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1310    3.1650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3302    5.2523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2763    7.3599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2106    1.0752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8475    4.5635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7325    0.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5260    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8140    9.1268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0205    9.1295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.8607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.5582    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3302    6.6735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    4.5633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4831    2.4629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7007    4.5621    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4869    6.6630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2066    0.4160    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
  9 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
  8 21  1  0  0  0  0
 21 22  1  0  0  0  0
  5 22  1  0  0  0  0
  1 22  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
  5 23  1  1  0  0  0
 20 26  2  0  0  0  0
 14 27  2  0  0  0  0
 17 28  1  1  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
  2 31  1  0  0  0  0
  2 32  1  0  0  0  0
 33 34  3  0  0  0  0
 15 33  1  0  0  0  0
 25 35  1  0  0  0  0
  9 36  1  1  0  0  0
  8 37  1  6  0  0  0
 22 38  1  1  0  0  0
 21 39  1  1  0  0  0
 12 40  1  6  0  0  0
M  END
>  <Mol_ID> (1,278)
2646

>  <Formula> (1,278)
C32H43NO4

>  <MolWeight> (1,278)
505.68812

>  <Cat> (1,278)
S8078

>  <Name> (1,278)
Bardoxolone Methyl

>  <Synonyms> (1,278)
RTA 402, TP-155, NSC 713200, CDDO Methyl Ester

>  <Target> (1,278)
I¦ÊB/IKK

>  <Form> (1,278)
Free Base

>  <CAS> (1,278)
218600-53-4

>  <URL> (1,278)
http://www.selleckchem.com/products/bardoxolone-methyl.html

$$$$
SGI-1027.cdx
csChFnd80/03062013462D

 35 39  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  6  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 21  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 28  1  0  0  0  0
 32 34  1  0  0  0  0
 30 35  1  0  0  0  0
M  END
>  <Mol_ID> (1,279)
2648

>  <Formula> (1,279)
C27H23N7O

>  <MolWeight> (1,279)
461.51782

>  <Cat> (1,279)
S7276

>  <Name> (1,279)
SGI-1027

>  <Synonyms> (1,279)
DNA Methyltransferase Inhibitor II

>  <Target> (1,279)
DNA Methyltransferase

>  <Form> (1,279)
Free Base

>  <CAS> (1,279)
1020149-73-8

>  <URL> (1,279)
http://www.selleckchem.com/products/sgi-1027.html

$$$$
SRPIN340.cdx
csChFnd80/03062013462D

 25 27  0  0  0  0  0  0  0  0999 V2000
    0.1876    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1876    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1876    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1876    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8249    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6746    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    9.8000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    8.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  7  1  0  0  0  0
  4 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 15  1  0  0  0  0
  6 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
M  END
>  <Mol_ID> (1,280)
2649

>  <Formula> (1,280)
C18H18F3N3O

>  <MolWeight> (1,280)
349.3502296

>  <Cat> (1,280)
S7270

>  <Name> (1,280)
SRPIN340

>  <Synonyms> (1,280)
N/A

>  <Target> (1,280)
Others

>  <Form> (1,280)
Free Base

>  <CAS> (1,280)
218156-96-8

>  <URL> (1,280)
http://www.selleckchem.com/products/srpin340.html

$$$$
ETP-46464.cdx
csChFnd80/03062013462D

 36 41  0  0  0  0  0  0  0  0999 V2000
    0.0000    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   10.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   10.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4974    3.1623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4874    1.4477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2732    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  6  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14  8  1  0  0  0  0
  3 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 19  1  0  0  0  0
 11 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 25  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
 32 35  3  0  0  0  0
 12 36  2  0  0  0  0
M  END
>  <Mol_ID> (1,281)
2650

>  <Formula> (1,281)
C30H22N4O2

>  <MolWeight> (1,281)
470.52128

>  <Cat> (1,281)
S8050

>  <Name> (1,281)
ETP-46464

>  <Synonyms> (1,281)
N/A

>  <Target> (1,281)
mTOR

>  <Form> (1,281)
Free Base

>  <CAS> (1,281)
1345675-02-6

>  <URL> (1,281)
http://www.selleckchem.com/products/etp-46464.html

$$$$
Golgicide A.cdx
csChFnd80/03062013462D

 23 26  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5587    6.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1663    6.4157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5969    5.1368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3583    3.6306    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9824    5.7229    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  7  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 10  1  0  0  0  0
 13 17  1  0  0  0  0
 15 18  1  0  0  0  0
 11 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 12  1  0  0  0  0
 12 22  1  1  0  0  0
 11 23  1  1  0  0  0
M  END
>  <Mol_ID> (1,282)
2651

>  <Formula> (1,282)
C17H14F2N2

>  <MolWeight> (1,282)
284.3032664

>  <Cat> (1,282)
S7266

>  <Name> (1,282)
Golgicide A

>  <Synonyms> (1,282)
N/A

>  <Target> (1,282)
ATPase

>  <Form> (1,282)
Free Base

>  <CAS> (1,282)
1139889-93-2

>  <URL> (1,282)
http://www.selleckchem.com/products/golgicide-a.html

$$$$
XL388.cdx
csChFnd80/03062013462D

 32 35  0  0  0  0  0  0  0  0999 V2000
    1.2082    4.3705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.9705    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.2705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.9705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.3705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.0705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.0680    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.2729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.8729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    0.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    0.8729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.2729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.9729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3608    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7257    0.3115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3331    1.5729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7257    2.8342    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3608    3.1458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5955    3.9250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0858    5.2237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9751    3.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4866    2.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8709    2.2052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7438    3.2998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2323    4.6030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8480    4.8116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3383    6.1103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1022    5.6937    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.1234    3.0918    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   17.0554    4.1299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4234    1.8794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8234    1.8794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  8  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 12  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 21  1  0  0  0  0
 26 27  1  0  0  0  0
 25 28  1  0  0  0  0
 24 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 29 32  2  0  0  0  0
M  END
>  <Mol_ID> (1,283)
2652

>  <Formula> (1,283)
C23H22FN3O4S

>  <MolWeight> (1,283)
455.5018832

>  <Cat> (1,283)
S7035

>  <Name> (1,283)
XL388

>  <Synonyms> (1,283)
N/A

>  <Target> (1,283)
mTOR

>  <Form> (1,283)
Free Base

>  <CAS> (1,283)
1251156-08-7

>  <URL> (1,283)
http://www.selleckchem.com/products/xl388.html

$$$$
CO-1686(AVL-301).cdx
csChFnd80/03062013462D

 40 43  0  0  0  0  0  0  0  0999 V2000
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    6.1124    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    3.6876    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   10.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   12.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  1  8  1  0  0  0  0
  4 12  1  0  0  0  0
 12 13  1  0  0  0  0
  7 14  1  0  0  0  0
 13 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 13  1  0  0  0  0
 15 20  1  0  0  0  0
 20 21  1  0  0  0  0
 17 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 22  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 14 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 14  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 39 40  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
M  END
>  <Mol_ID> (1,284)
2653

>  <Formula> (1,284)
C27H28F3N7O3

>  <MolWeight> (1,284)
555.5515296

>  <Cat> (1,284)
S7284

>  <Name> (1,284)
Rociletinib (CO-1686, AVL-301)

>  <Synonyms> (1,284)
CNX-419, AVL-301

>  <Target> (1,284)
EGFR

>  <Form> (1,284)
Free Base

>  <CAS> (1,284)
1374640-70-6

>  <URL> (1,284)
http://www.selleckchem.com/products/co-1686.html

$$$$
Dorsomorphin dihydrochloride(BML-275,Compound C).cdx
csChFnd80/03062013462D

 32 34  0  0  0  0  0  0  0  0999 V2000
   10.2024    7.9271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2024    6.5271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4149    5.8271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6273    6.5271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6273    7.9271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4149    8.6271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9900    8.6271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7776    7.9271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5651    8.6271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3527    7.9271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1402    8.6271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9278    7.9271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9278    6.5271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1402    5.8271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3527    6.5271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8397    5.8271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8397    4.4271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0522    3.7271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.2646    4.4271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2646    5.8271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.0522    6.5271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5961    3.9944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4190    5.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5961    6.2597    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.0287    2.6630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0919    1.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5245    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8940    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.8307    1.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3981    2.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7222   22.4912    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   22.4912    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 10  1  0  0  0  0
  4 16  1  0  0  0  0
 17 18  2  0  0  0  0
 19 20  1  0  0  0  0
 21 16  2  0  0  0  0
 19 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 20  1  0  0  0  0
 16 17  1  0  0  0  0
 21 20  1  0  0  0  0
 19 18  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 25  1  0  0  0  0
M  END
>  <Mol_ID> (1,285)
2654

>  <Formula> (1,285)
C24H27Cl2N5O

>  <MolWeight> (1,285)
472.41008

>  <Cat> (1,285)
S7306

>  <Name> (1,285)
Dorsomorphin (Compound C) 2HCl

>  <Synonyms> (1,285)
BML-275,Compound C

>  <Target> (1,285)
AMPK

>  <Form> (1,285)
Dihydrochloride

>  <CAS> (1,285)
1219168-18-9

>  <URL> (1,285)
http://www.selleckchem.com/products/dorsomorphin-2hcl.html

$$$$
EHop-016.cdx
csChFnd80/03062013462D

 32 36  0  0  0  0  0  0  0  0999 V2000
    8.4871    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0931    4.6326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0931    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6626    1.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0549    0.9421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8778    2.0747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3084    3.3537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9160    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5258    5.9641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6165    7.0287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  1  7  1  0  0  0  0
  3  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 12 17  1  0  0  0  0
 11 14  1  0  0  0  0
  7  9  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 19 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 25 30  2  0  0  0  0
 18 30  1  0  0  0  0
 18 31  1  0  0  0  0
  8 22  1  0  0  0  0
 31 32  1  0  0  0  0
M  END
>  <Mol_ID> (1,286)
2655

>  <Formula> (1,286)
C25H30N6O

>  <MolWeight> (1,286)
430.5453

>  <Cat> (1,286)
S7319

>  <Name> (1,286)
EHop-016

>  <Synonyms> (1,286)
N/A

>  <Target> (1,286)
Rac

>  <Form> (1,286)
Free Base

>  <CAS> (1,286)
1380432-32-5

>  <URL> (1,286)
http://www.selleckchem.com/products/ehop-016.html

$$$$
KPT-185.cdx
csChFnd80/03062013462D

 25 26  0  0  0  0  0  0  0  0999 V2000
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    6.1124    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    3.6876    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3411    4.3306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    5.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5779    6.5834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2085    6.2923    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1474    7.8624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5397    8.0087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3626    6.8761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7932    5.5971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7549    7.0224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5899    5.8987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9806    6.0599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0342    4.6137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  3 11  1  0  0  0  0
 11 12  1  0  0  0  0
  5 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 16 17  1  0  0  0  0
 17 13  2  0  0  0  0
 16 18  1  0  0  0  0
 16 15  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
M  END
>  <Mol_ID> (1,287)
2656

>  <Formula> (1,287)
C16H16F3N3O3

>  <MolWeight> (1,287)
355.3117496

>  <Cat> (1,287)
S7125

>  <Name> (1,287)
KPT-185

>  <Synonyms> (1,287)
N/A

>  <Target> (1,287)
CRM1

>  <Form> (1,287)
Free Base

>  <CAS> (1,287)
1333151-73-7

>  <URL> (1,287)
http://www.selleckchem.com/products/kpt-185.html

$$$$
KPT-276.cdx
csChFnd80/03062013462D

 29 31  0  0  0  0  0  0  0  0999 V2000
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3411    5.0306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    6.0710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5779    7.2834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2085    6.9923    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    6.8124    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    4.3876    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    1.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.2373    1.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.1474    8.5624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5397    8.7087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3626    7.5761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7549    7.7224    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7932    6.2971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8429    6.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7240    7.9294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6360    8.8104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9364    8.6294    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.0763    7.5670    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11  7  2  0  0  0  0
  1 12  1  0  0  0  0
  3 16  1  0  0  0  0
 10 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 23  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
M  END
>  <Mol_ID> (1,288)
2657

>  <Formula> (1,288)
C16H10F8N4O

>  <MolWeight> (1,288)
426.2640256

>  <Cat> (1,288)
S7251

>  <Name> (1,288)
KPT-276

>  <Synonyms> (1,288)
N/A

>  <Target> (1,288)
CRM1

>  <Form> (1,288)
Free Base

>  <CAS> (1,288)
1421919-75-6

>  <URL> (1,288)
http://www.selleckchem.com/products/kpt-276.html

$$$$
Skepinone-L.cdx
csChFnd80/03062013462D

 31 34  0  0  0  0  0  0  0  0999 V2000
   10.8858    4.8503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5780    3.4809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3045    2.8341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0655    3.4859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7286    4.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5947    5.9296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9982    5.9412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6142    2.5466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9436    2.9614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2493    4.3213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2228    5.2675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3840    5.2277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3630    4.2645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6724    2.9133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0312    2.4961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3045    1.4353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6834    1.9243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3292    2.3401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3401    1.3511    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9891    1.7131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7022    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5845    4.7379    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5736    3.7489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2035    2.4069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1970    1.3988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5634    1.7516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9434    3.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9496    4.1284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5524    0.7625    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.8498    2.0548    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  1  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  1 11  2  0  0  0  0
  2  8  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
  4 15  2  0  0  0  0
  5 12  2  0  0  0  0
  3 16  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 17 18  1  0  0  0  0
 20 21  1  0  0  0  0
 19 22  1  6  0  0  0
 14 17  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 24 29  2  0  0  0  0
 27 30  1  0  0  0  0
 25 31  1  0  0  0  0
 23 24  1  0  0  0  0
 10 23  1  0  0  0  0
M  END
>  <Mol_ID> (1,289)
2658

>  <Formula> (1,289)
C24H21F2NO4

>  <MolWeight> (1,289)
425.4246464

>  <Cat> (1,289)
S7214

>  <Name> (1,289)
Skepinone-L

>  <Synonyms> (1,289)
N/A

>  <Target> (1,289)
p38 MAPK

>  <Form> (1,289)
Free Base

>  <CAS> (1,289)
1221485-83-1

>  <URL> (1,289)
http://www.selleckchem.com/products/skepinone-l.html

$$$$
aminacrine.cdx
csChFnd80/03062013462D

 15 17  0  0  0  0  0  0  0  0999 V2000
    4.8275    0.7083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8275    2.0813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6324    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0429    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6324    2.7830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0429    2.7830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4372    0.7083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2647    0.7083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4372    2.0813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6324    4.1830    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2647    2.0813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2218    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2218    2.7830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7  9  1  0  0  0  0
  8 11  2  0  0  0  0
  9 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  2  0  0  0  0
 14 15  1  0  0  0  0
M  END
>  <Mol_ID> (1,290)
2660

>  <Formula> (1,290)
C13H10N2

>  <MolWeight> (1,290)
194.2319

>  <Cat> (1,290)
S4303

>  <Name> (1,290)
9-Aminoacridine
9-Aminoacridine
Aminoacrid

>  <Synonyms> (1,290)
Aminacrine

>  <Target> (1,290)
Others

>  <Form> (1,290)
Free Base

>  <CAS> (1,290)
90-45-9

>  <URL> (1,290)
http://www.selleckchem.com/products/9-aminoacridine.html

$$$$
bendroflumethiazide.cdx
csChFnd80/03062013462D

 27 29  0  0  0  0  0  0  0  0999 V2000
    4.9450    2.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9450    3.6334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7163    1.5192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1688    1.5192    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7163    4.3198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1688    4.3198    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4628    2.2406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4033    2.2422    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4630    3.5990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4024    3.5985    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2808    5.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0759    5.3839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0711    1.0711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6143    1.5431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2521    4.2981    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.9699    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.1723    2.1423    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.1723    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.8267    2.2431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1308    5.1335    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3536    3.2274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0207    5.4668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0583    1.5255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8202    3.6435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2911    2.2463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0718    4.3385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2742    3.6214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  6 11  2  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7  9  1  0  0  0  0
  8 14  1  0  0  0  0
  8 10  1  0  0  0  0
  9 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
 14 19  1  0  0  0  0
 15 20  1  0  0  0  0
 15 21  2  0  0  0  0
 15 22  2  0  0  0  0
 19 23  2  0  0  0  0
 19 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  2  0  0  0  0
 26 27  1  0  0  0  0
M  END
>  <Mol_ID> (1,291)
2663

>  <Formula> (1,291)
C15H14F3N3O4S2

>  <MolWeight> (1,291)
421.4145696

>  <Cat> (1,291)
S4387

>  <Name> (1,291)
bendroflumethiazide

>  <Synonyms> (1,291)
Bendrofluazide

>  <Target> (1,291)
Others

>  <Form> (1,291)
Free Base

>  <CAS> (1,291)
73-48-3

>  <URL> (1,291)
http://www.selleckchem.com/products/bendroflumethiazide.html

$$$$
carbachol.cdx
csChFnd80/03062013462D

 11  9  0  0  0  0  0  0  0  0999 V2000
    1.2124    1.4000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1123    0.3275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3125    0.3275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8253    3.3664    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
M  END
>  <Mol_ID> (1,292)
2671

>  <Formula> (1,292)
C6H15ClN2O2

>  <MolWeight> (1,292)
182.6485

>  <Cat> (1,292)
S4359

>  <Name> (1,292)
carbachol

>  <Synonyms> (1,292)
Carbamylcholine

>  <Target> (1,292)
Others

>  <Form> (1,292)
Chloride

>  <CAS> (1,292)
51-83-2

>  <URL> (1,292)
http://www.selleckchem.com/products/carbachol.html

$$$$
clofoctol.cdx
csChFnd80/03062013462D

 24 25  0  0  0  0  0  0  0  0999 V2000
    0.1621    6.9229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1621    5.5180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3787    4.8156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5954    5.5180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5954    6.9229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3787    7.6253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8078    7.6229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0203    6.9229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0203    5.5180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2369    4.8156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4536    5.5180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4536    6.9229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2369    7.6253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2369    9.0253    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.6660    4.8180    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.3787    9.0253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3787    3.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5912    2.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8999    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5912    1.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3787    0.6156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9699    1.5587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0700    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  8  1  0  0  0  0
 13 14  1  0  0  0  0
 11 15  1  0  0  0  0
  6 16  1  0  0  0  0
  3 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
M  END
>  <Mol_ID> (1,293)
2677

>  <Formula> (1,293)
C21H26Cl2O

>  <MolWeight> (1,293)
365.33654

>  <Cat> (1,293)
S4394

>  <Name> (1,293)
clofoctol

>  <Synonyms> (1,293)
N/A

>  <Target> (1,293)
Others

>  <Form> (1,293)
Free Base

>  <CAS> (1,293)
37693-01-9

>  <URL> (1,293)
http://www.selleckchem.com/products/clofoctol.html

$$$$
DicycloMine Hydrochloride.cdx
csChFnd80/03062013462D

 23 23  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.1823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    3.9699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.9699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    5.1823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    6.3948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    6.3948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    2.7575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4844    2.2786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2413    0.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3138    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6294    0.4788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8725    1.8576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8725    3.6574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1880    3.1785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6294    5.0361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2605    4.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5761    3.5996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6485    4.4995    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4054    5.8782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0898    6.3571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9641    4.0207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0366    4.9206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9523    0.0620    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  7  1  0  0  0  0
  7 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (1,294)
2678

>  <Formula> (1,294)
C19H36ClNO2

>  <MolWeight> (1,294)
345.94764

>  <Cat> (1,294)
S4373

>  <Name> (1,294)
DicycloMine  Hydrochloride

>  <Synonyms> (1,294)
Dicycloverine HCl

>  <Target> (1,294)
Others

>  <Form> (1,294)
Hydrochloride

>  <CAS> (1,294)
67-92-5

>  <URL> (1,294)
http://www.selleckchem.com/products/dicyclomine-hcl.html

$$$$
isoetharine mesylate.cdx
csChFnd80/03062013462D

 22 21  0  0  0  0  0  0  0  0999 V2000
    2.1000    7.8726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    6.6601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    5.4477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    5.4477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    6.6601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    7.8726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.6601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    4.2352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    6.6601    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.3000    5.4477    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.3000    7.8726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    5.4477    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    4.2352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    4.2352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    4.2352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8000    4.2352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    3.0228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3835    1.2124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5960    1.9124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6835    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0835    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1711    0.5124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 22  2  0  0  0  0
M  END
>  <Mol_ID> (1,295)
2685

>  <Formula> (1,295)
C14H25NO6S

>  <MolWeight> (1,295)
335.4164

>  <Cat> (1,295)
S4330

>  <Name> (1,295)
isoetharine mesylate

>  <Synonyms> (1,295)
N/A

>  <Target> (1,295)
Others

>  <Form> (1,295)
mesylate

>  <CAS> (1,295)
7279-75-6

>  <URL> (1,295)
http://www.selleckchem.com/products/isoetharine-mesylate.html

$$$$
mesoridazine besylate.cdx
csChFnd80/03062013462D

 36 39  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    6.2878    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6415    6.9879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6415    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    9.0879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2166    8.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2166    6.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    2.7976    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
    9.6911    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5666    5.0830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5666    3.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7790    2.9830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9915    3.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9915    5.0830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7790    5.7830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1997    5.7806    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.8973    4.5724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4079    6.4782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5021    6.9888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 17  1  0  0  0  0
 18 23  1  0  0  0  0
 13 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 27  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 33 36  2  0  0  0  0
M  END
>  <Mol_ID> (1,296)
2689

>  <Formula> (1,296)
C27H32N2O4S3

>  <MolWeight> (1,296)
544.74898

>  <Cat> (1,296)
S4334

>  <Name> (1,296)
mesoridazine besylate

>  <Synonyms> (1,296)
N/A

>  <Target> (1,296)
Others

>  <Form> (1,296)
besylate

>  <CAS> (1,296)
32672-69-8

>  <URL> (1,296)
http://www.selleckchem.com/products/mesoridazine-besylate.html

$$$$
metaraminol bitartrate.cdx
csChFnd80/03062013462D

 22 21  0  0  0  0  0  0  0  0999 V2000
    3.6458    6.3024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    7.7073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    8.4097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.7073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.4073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    8.4073    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0706    7.7073    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2831    8.4073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    9.8073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    6.3073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6917    2.1024    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9041    1.4024    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1165    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3290    1.4024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1165    3.5024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2626    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6917    3.5024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9041    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  8 11  1  1  0  0  0
  9 12  1  6  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 13 19  1  0  0  0  0
 13 20  2  0  0  0  0
 14 21  1  6  0  0  0
 15 22  1  6  0  0  0
M  END
>  <Mol_ID> (1,297)
2691

>  <Formula> (1,297)
C13H19NO8

>  <MolWeight> (1,297)
317.29186

>  <Cat> (1,297)
S4336

>  <Name> (1,297)
metaraminol bitartrate

>  <Synonyms> (1,297)
Metaradrine Bitartrate

>  <Target> (1,297)
Others

>  <Form> (1,297)
bitartrate

>  <CAS> (1,297)
33402-03-8

>  <URL> (1,297)
http://www.selleckchem.com/products/metaraminol-bitartrate.html

$$$$
terfenadine.cdx
csChFnd80/03062013462D

 35 38  0  0  0  0  0  0  0  0999 V2000
    3.5000    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    2.9876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    2.9876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    2.9876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    2.9876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8000    1.7751    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   11.2000    1.7751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    0.5627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9000    0.5627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3000    0.5627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0000    1.7751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3000    2.9876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9000    2.9876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4000    1.7751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4000    3.1751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4000    0.3751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8000    1.7751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1876    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1876    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1876    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1876    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 12  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
 24 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 24  1  0  0  0  0
 23 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 23  1  0  0  0  0
M  END
>  <Mol_ID> (1,298)
2708

>  <Formula> (1,298)
C32H41NO2

>  <MolWeight> (1,298)
471.67344

>  <Cat> (1,298)
S4353

>  <Name> (1,298)
terfenadine

>  <Synonyms> (1,298)
N/A

>  <Target> (1,298)
Others

>  <Form> (1,298)
Free Base

>  <CAS> (1,298)
50679-08-8

>  <URL> (1,298)
http://www.selleckchem.com/products/terfenadine.html

$$$$
Thioridazine hydrochloride.cdx
csChFnd80/03062013462D

 26 28  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2182    0.0427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4602    0.7598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4602    2.1598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    2.8802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7397    2.8936    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7476    0.0188    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.0238    2.1504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0238    0.7227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2755    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5208    0.7190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5311    2.1015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3327    2.9061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7397    4.2726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5462    4.9617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5462    6.3411    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.7436    7.0302    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7408    8.4097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5465    9.0992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3522    8.4097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3522    7.0307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9379    6.3407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7253    2.7911    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.9353    2.0925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9693    0.7133    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  4  8  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  7 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 17  1  0  0  0  0
 18 23  1  0  0  0  0
 13 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <Mol_ID> (1,299)
2709

>  <Formula> (1,299)
C21H27ClN2S2

>  <MolWeight> (1,299)
407.03548

>  <Cat> (1,299)
S5563

>  <Name> (1,299)
Thioridazine hydrochloride

>  <Synonyms> (1,299)
Aldazine, Mellaril

>  <Target> (1,299)
Others

>  <Form> (1,299)
hydrochloride 

>  <CAS> (1,299)
130-61-0

>  <URL> (1,299)
http://selleckchem.com/products/thioridazine-hydrochloride.html

$$$$
Ebastine.cdx
csChFnd80/03062013462D

 35 38  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6117   10.4523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2675    8.5642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0267   10.0231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 10  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 20  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
  8 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35  8  1  0  0  0  0
M  END
>  <Mol_ID> (1,300)
2711

>  <Formula> (1,300)
C32H39NO2

>  <MolWeight> (1,300)
469.65756

>  <Cat> (1,300)
S4262

>  <Name> (1,300)
Ebastine

>  <Synonyms> (1,300)
N/A

>  <Target> (1,300)
Others

>  <Form> (1,300)
Free Base

>  <CAS> (1,300)
90729-43-4

>  <URL> (1,300)
http://www.selleckchem.com/products/ebastine.html

$$$$
bms-345541.cdx
csChFnd80/03062013462D

 19 21  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1026    3.0368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5331    4.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1408    4.1694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2040    5.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 10  1  0  0  0  0
  1 14  1  0  0  0  0
 13 15  1  0  0  0  0
  8 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Mol_ID> (1,301)
2712

>  <Formula> (1,301)
C14H17N5

>  <MolWeight> (1,301)
255.31828

>  <Cat> (1,301)
S8044

>  <Name> (1,301)
bms-345541

>  <Synonyms> (1,301)
N/A

>  <Target> (1,301)
I¦ÊB/IKK

>  <Form> (1,301)
Free Base

>  <CAS> (1,301)
445430-58-0

>  <URL> (1,301)
http://www.selleckchem.com/products/bms-345541.html

$$$$
BMS-833923 (XL139).cdx
csChFnd80/03062013462D

 36 40  0  0  0  0  0  0  0  0999 V2000
    0.0000    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.8951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.9951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    6.9927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    4.8951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    2.8024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5282    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7406    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7406    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5282    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9488    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1571    4.1976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.3653    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
  7 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 22  1  0  0  0  0
 23 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 12 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 12  1  0  0  0  0
M  END
>  <Mol_ID> (1,302)
2713

>  <Formula> (1,302)
C30H27N5O

>  <MolWeight> (1,302)
473.56828

>  <Cat> (1,302)
S7138

>  <Name> (1,302)
BMS-833923 (XL139)

>  <Synonyms> (1,302)
XL139

>  <Target> (1,302)
Hedgehog/Smoothened

>  <Form> (1,302)
Free Base

>  <CAS> (1,302)
1059734-66-5

>  <URL> (1,302)
http://www.selleckchem.com/products/bms-833923.html

$$$$
EPZ-6438 (E7438).cdx
csChFnd80/03062013462D

 42 46  0  0  0  0  0  0  0  0999 V2000
    2.4207   12.5708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207   11.1708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331   10.4708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455   11.1708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455   12.5708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331   13.2709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    9.0757    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.3781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2166    9.0757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    8.3781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.9830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    6.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    6.9830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    8.3781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    9.0757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    9.0757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    8.3757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    9.0757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909   10.4757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784   11.1757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660   10.4757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991   11.1733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073   10.4757    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    9.0757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5198    8.3757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7322    9.0757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7322   10.4757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5198   11.1757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 21  2  0  0  0  0
 22 27  2  0  0  0  0
 26 28  1  0  0  0  0
 24 29  1  0  0  0  0
 14 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 30  1  0  0  0  0
 33 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 37  1  0  0  0  0
M  END
>  <Mol_ID> (1,303)
2714

>  <Formula> (1,303)
C34H44N4O4

>  <MolWeight> (1,303)
572.73756

>  <Cat> (1,303)
S7128

>  <Name> (1,303)
Tazemetostat (EPZ-6438)

>  <Synonyms> (1,303)
E7438

>  <Target> (1,303)
Histone Methyltransferase

>  <Form> (1,303)
Free Base

>  <CAS> (1,303)
1403254-99-8

>  <URL> (1,303)
http://www.selleckchem.com/products/epz-6438.html

$$$$
IOWH 032.cdx
csChFnd80/03062013462D

 31 34  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.4435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.3435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.0435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.4435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.1435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.3435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.0435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.3435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.0435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.4435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.1435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.4435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.1435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.4435    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.1435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.4435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.5435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2707    1.0512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6401    0.7601    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.3401    1.9726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4033    3.0130    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7324    2.1189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5553    0.9863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9477    1.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5171    2.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6942    3.5442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3019    3.3979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9094    2.5579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2636    4.8232    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   18.7706    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  8  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 17  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
 26 29  1  0  0  0  0
 27 30  1  0  0  0  0
 25 31  1  0  0  0  0
M  END
>  <Mol_ID> (1,304)
2715

>  <Formula> (1,304)
C22H15Br2N3O4

>  <MolWeight> (1,304)
545.1802

>  <Cat> (1,304)
S7329

>  <Name> (1,304)
IOWH 032

>  <Synonyms> (1,304)
N/A

>  <Target> (1,304)
CFTR

>  <Form> (1,304)
Free Base

>  <CAS> (1,304)
1191252-49-9

>  <URL> (1,304)
http://www.selleckchem.com/products/iowh032.html

$$$$
RVX-208(RVX-000222).cdx
csChFnd80/03062013462D

 27 29  0  0  0  0  0  0  0  0999 V2000
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  3 12  1  0  0  0  0
 12 13  1  0  0  0  0
 11 14  1  0  0  0  0
  7 15  2  0  0  0  0
  9 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
 20 22  1  0  0  0  0
 19 23  1  0  0  0  0
 18 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
>  <Mol_ID> (1,305)
2716

>  <Formula> (1,305)
C20H22N2O5

>  <MolWeight> (1,305)
370.39908

>  <Cat> (1,305)
S7295

>  <Name> (1,305)
RVX-208(RVX-000222)

>  <Synonyms> (1,305)
RVX-000222

>  <Target> (1,305)
Epigenetic Reader Domain

>  <Form> (1,305)
Free Base

>  <CAS> (1,305)
1044870-39-4

>  <URL> (1,305)
http://www.selleckchem.com/products/rvx-208.html

$$$$
XL019.cdx
csChFnd80/03062013462D

 33 37  0  0  0  0  0  0  0  0999 V2000
    0.0000    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    4.1976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.3903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    9.0879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    8.3903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207   10.4830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7752    6.9980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1446    6.7069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8446    7.9193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9079    8.9597    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 20  1  0  0  0  0
  6 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 28 33  1  1  0  0  0
M  END
>  <Mol_ID> (1,306)
2717

>  <Formula> (1,306)
C25H28N6O2

>  <MolWeight> (1,306)
444.52882

>  <Cat> (1,306)
S7036

>  <Name> (1,306)
XL019

>  <Synonyms> (1,306)
N/A

>  <Target> (1,306)
JAK

>  <Form> (1,306)
Free Base

>  <CAS> (1,306)
945755-56-6

>  <URL> (1,306)
http://www.selleckchem.com/products/xl019.html

$$$$
SSR128129E (SSR).cdx
csChFnd80/03062013462D

 25 27  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.0777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.9777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.6777    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.0777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.7777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    3.2451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    4.3777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    5.5104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1890    6.8418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5584    7.1329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9792    4.3777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1890    1.9136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2522    0.8732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5584    1.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9910    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3604    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2972    1.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8646    2.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952    2.6630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8014    3.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1708    3.1212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1607    4.1112    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
    8.3687    4.7438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6666    0.7493    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  0  0  0  0
  4  5  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  2  0  0  0  0
  1  2  1  0  0  0  0
  3  4  1  0  0  0  0
  6  5  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  8 12  1  0  0  0  0
  7 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 24  2  0  0  0  0
 18 25  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <Mol_ID> (1,307)
2720

>  <Formula> (1,307)
C18H15N2NaO4

>  <MolWeight> (1,307)
346.31247

>  <Cat> (1,307)
S7167

>  <Name> (1,307)
SSR128129E (SSR)

>  <Synonyms> (1,307)
SSR

>  <Target> (1,307)
FGFR

>  <Form> (1,307)
Free Base

>  <CAS> (1,307)
848318-25-2

>  <URL> (1,307)
http://www.selleckchem.com/products/ssr128129e.html

$$$$
TAK-632.cdx
csChFnd80/03062013462D

 39 43  0  0  0  0  0  0  0  0999 V2000
    6.8668    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8668    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0792    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2917    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2917    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0792    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5353    5.3326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5353    3.0674    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.3124    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    2.9876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.9876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3124    1.7751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0792    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0792    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5041    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7166    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9290    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1414    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1414    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9290    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7166    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3539    5.6000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.3539    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.5663    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7787    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5663    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9912    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2036    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4160    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4160    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2036    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9912    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2036    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8036    7.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   20.2036    8.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   21.6036    7.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  2  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 12  1  0  0  0  0
  3 16  1  0  0  0  0
  4 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 19  1  0  0  0  0
 22 25  1  0  0  0  0
 21 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 30  1  0  0  0  0
 34 36  1  0  0  0  0
 16 17  3  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 36 39  1  0  0  0  0
M  END
>  <Mol_ID> (1,308)
2721

>  <Formula> (1,308)
C27H18F4N4O3S

>  <MolWeight> (1,308)
554.5154328

>  <Cat> (1,308)
S7291

>  <Name> (1,308)
TAK-632

>  <Synonyms> (1,308)
N/A

>  <Target> (1,308)
Raf

>  <Form> (1,308)
Free Base

>  <CAS> (1,308)
1228591-30-7

>  <URL> (1,308)
http://www.selleckchem.com/products/tak-632.html

$$$$
Tasisulam (LY573636).cdx
csChFnd80/03062013462D

 20 21  0  0  0  0  0  0  0  0999 V2000
    7.2368    2.8049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0224    2.1038    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8150    2.8008    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6026    3.5008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5106    4.0057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1106    1.5809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4402    4.9263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0588    5.1828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3880    3.9483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3549    2.9291    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.7659    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    8.4492    2.1049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2368    4.2025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4505    0.7041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6568    0.0008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8743    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8738    2.1079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6538    2.8137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2381    0.0041    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   12.0867    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 13  2  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  6  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
 10  4  1  0  0  0  0
  4  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 11  1  0  0  0  0
  9 10  1  0  0  0  0
 12 14  2  0  0  0  0
 12 18  1  0  0  0  0
 14 15  1  0  0  0  0
 14 19  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 20  1  0  0  0  0
 17 18  2  0  0  0  0
M  END
>  <Mol_ID> (1,309)
2722

>  <Formula> (1,309)
C11H6BrCl2NO3S2

>  <MolWeight> (1,309)
415.11024

>  <Cat> (1,309)
S7326

>  <Name> (1,309)
Tasisulam (LY573636)

>  <Synonyms> (1,309)
LY573636

>  <Target> (1,309)
Caspase

>  <Form> (1,309)
Free Base

>  <CAS> (1,309)
519055-62-0

>  <URL> (1,309)
http://www.selleckchem.com/products/tasisulam.html

$$$$
UNC1999.cdx
csChFnd80/03062013462D

 42 46  0  0  0  0  0  0  0  0999 V2000
    6.0622    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4558    5.8674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.2787    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4558    8.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8885    4.5359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9517    3.4955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2579    4.2448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   10.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244   10.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741   11.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617   12.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492   11.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368   12.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  7  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
  5 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
 18 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 19  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 20 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 32  1  0  0  0  0
 37 38  2  0  0  0  0
 35 39  1  0  0  0  0
 33 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
M  END
>  <Mol_ID> (1,310)
2723

>  <Formula> (1,310)
C33H43N7O2

>  <MolWeight> (1,310)
569.74022

>  <Cat> (1,310)
S7165

>  <Name> (1,310)
UNC1999

>  <Synonyms> (1,310)
N/A

>  <Target> (1,310)
Histone Methyltransferase

>  <Form> (1,310)
Free Base

>  <CAS> (1,310)
1431612-23-5

>  <URL> (1,310)
http://www.selleckchem.com/products/unc1999.html

$$$$
GSK2606414.cdx
csChFnd80/03062013462D

 33 37  0  0  0  0  0  0  0  0999 V2000
    5.2260    5.0555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2260    3.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4384    2.9555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6509    3.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6509    5.0555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4384    5.7555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9824    3.2229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8053    4.3555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9824    5.4881    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4135    6.8150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4270    7.8015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7781    7.1050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0178    2.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7388    3.5274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8020    2.4870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5020    1.2745    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8714    1.5656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3062    4.8588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    5.1499    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4326    2.7780    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2397    5.8956    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9346    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7646    6.1185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4023    4.7662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3922    3.7763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7445    4.1386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1069    5.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1169    6.4809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4545    5.8520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0921    7.2043    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.8068    6.2144    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.8168    4.4997    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  2 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 13  2  0  0  0  0
 14 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 15  1  0  0  0  0
 18 22  1  0  0  0  0
 16 23  1  0  0  0  0
 12 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 24  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
M  END
>  <Mol_ID> (1,311)
2724

>  <Formula> (1,311)
C24H20F3N5O

>  <MolWeight> (1,311)
451.4437096

>  <Cat> (1,311)
S7307

>  <Name> (1,311)
GSK2606414

>  <Synonyms> (1,311)
N/A

>  <Target> (1,311)
PERK

>  <Form> (1,311)
Free Base

>  <CAS> (1,311)
1337531-36-8

>  <URL> (1,311)
http://www.selleckchem.com/products/gsk2606414.html

$$$$
JIB04 (NSC693627).cdx
csChFnd80/03062013462D

 23 25  0  0  0  0  0  0  0  0999 V2000
    0.0000    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  8  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 16  1  0  0  0  0
 20 23  1  0  0  0  0
M  END
>  <Mol_ID> (1,312)
2725

>  <Formula> (1,312)
C17H13ClN4

>  <MolWeight> (1,312)
308.76492

>  <Cat> (1,312)
S7281

>  <Name> (1,312)
JIB04 (NSC693627)

>  <Synonyms> (1,312)
NSC693627

>  <Target> (1,312)
Histone demethylases

>  <Form> (1,312)
Free Base

>  <CAS> (1,312)
199596-05-9

>  <URL> (1,312)
http://www.selleckchem.com/products/jib-04.html

$$$$
ZCL 278.cdx
csChFnd80/03062013462D

 34 36  0  0  0  0  0  0  0  0999 V2000
    1.2124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0722    5.8899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0521    5.8899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  6  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  2  0  0  0  0
 11 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 11  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 27  1  0  0  0  0
 28 33  1  0  0  0  0
 30 34  1  0  0  0  0
M  END
>  <Mol_ID> (1,313)
2726

>  <Formula> (1,313)
C21H19BrClN5O4S2

>  <MolWeight> (1,313)
584.89366

>  <Cat> (1,313)
S7293

>  <Name> (1,313)
ZCL 278

>  <Synonyms> (1,313)
N/A

>  <Target> (1,313)
Rho

>  <Form> (1,313)
Free Base

>  <CAS> (1,313)
587841-73-4

>  <URL> (1,313)
http://www.selleckchem.com/products/zcl278.html

$$$$
AVL-292.cdx
csChFnd80/03062013462D

 31 33  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  6  8  1  0  0  0  0
  4  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
 12 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
  9 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 21  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
>  <Mol_ID> (1,314)
2727

>  <Formula> (1,314)
C22H22FN5O3

>  <MolWeight> (1,314)
423.4401832

>  <Cat> (1,314)
S7173

>  <Name> (1,314)
CC-292 (AVL-292)

>  <Synonyms> (1,314)
CC-292

>  <Target> (1,314)
BTK

>  <Form> (1,314)
Free Base

>  <CAS> (1,314)
1202757-89-8

>  <URL> (1,314)
http://www.selleckchem.com/products/avl-292.html

$$$$
Mdivi-1.cdx
csChFnd80/03062013462D

 22 24  0  0  0  0  0  0  0  0999 V2000
    3.6495    0.0142    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8579    0.7213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1213    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.8142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.1071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2083    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0082    0.6929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2247    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4330    0.7071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6249    4.2141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.8284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    2.1355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    2.8426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4746    4.2425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2581    4.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0498    4.2283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2499    6.3354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4582    7.0425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6829    4.9496    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.2827    0.7355    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0744    0.0284    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  1 10  1  0  0  0  0
  5 10  2  0  0  0  0
  4 11  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 12 17  2  0  0  0  0
 18 19  1  0  0  0  0
 16 18  1  0  0  0  0
 15 20  1  0  0  0  0
 13 21  1  0  0  0  0
  3 12  1  0  0  0  0
  2 22  1  0  0  0  0
M  END
>  <Mol_ID> (1,315)
2728

>  <Formula> (1,315)
C15H10Cl2N2O2S

>  <MolWeight> (1,315)
353.2231

>  <Cat> (1,315)
S7162

>  <Name> (1,315)
Mdivi-1

>  <Synonyms> (1,315)
N/A

>  <Target> (1,315)
Dynamin

>  <Form> (1,315)
Free Base

>  <CAS> (1,315)
338967-87-6

>  <URL> (1,315)
http://www.selleckchem.com/products/mdivi-1.html

$$$$
AZ191.cdx
csChFnd80/03062013462D

 32 36  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.6051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2051    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.5051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.2051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.6051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.3051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    1.7725    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    2.9051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    4.0377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1890    5.3692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1890    0.4410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5584    5.6603    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9910    6.9917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0542    8.0321    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6848    7.7411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2522    6.4096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3604    7.2828    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2972    6.2424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8646    4.9109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8014    3.8705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1708    4.1616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6034    5.4931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6666    6.5335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0992    7.8650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4686    8.1560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1075    3.1212    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6749    1.7897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6117    0.7493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9811    1.0404    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4137    2.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4769    3.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9179    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  9 10  1  0  0  0  0
  7 11  1  0  0  0  0
 10 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 10  1  0  0  0  0
 13 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 18  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 21 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 26  1  0  0  0  0
 29 32  1  0  0  0  0
M  END
>  <Mol_ID> (1,316)
2729

>  <Formula> (1,316)
C24H27N7O

>  <MolWeight> (1,316)
429.51748

>  <Cat> (1,316)
S7338

>  <Name> (1,316)
AZ191

>  <Synonyms> (1,316)
N/A

>  <Target> (1,316)
DYRK

>  <Form> (1,316)
Free Base

>  <URL> (1,316)
http://www.selleckchem.com/products/az191.html

$$$$
MM-102.cdx
csChFnd80/03062013462D

 48 50  0  0  0  0  0  0  0  0999 V2000
    8.6543   11.8461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2919   10.4938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4661    9.7313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5541   10.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0524   11.9194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4761    8.7414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4560    8.7414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0937    7.3891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8083    9.1037    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7983    8.1138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1506    8.4761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4359    6.7615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1405    7.4862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4928    7.8485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8552    9.2008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8652   10.1908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5129    9.8284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0836    6.3991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7213    5.0468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7112    4.0569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0635    4.4192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4259    5.7715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2074    9.5632    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.3489    2.7046    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.1138    7.3891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7615    7.0267    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1037    6.3991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7715    8.0167    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3991    5.6744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4192    7.6543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4293    8.6443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0569    6.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6945    4.9497    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8445    7.0020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2693    5.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3422    4.5874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9799    3.2351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    5.5774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.2150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7146    6.9296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4821    8.3543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2693    4.2020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3891    4.6845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0267    3.3322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0167    2.3422    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6543    0.9900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6443    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3020    0.6276    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 11  1  0  0  0  0
 12 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 12  1  0  0  0  0
 15 23  1  0  0  0  0
 20 24  1  0  0  0  0
  6 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 26 28  1  6  0  0  0
 26 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 33 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 34 41  1  0  0  0  0
 35 42  1  0  0  0  0
 29 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  2  0  0  0  0
M  END
>  <Mol_ID> (1,317)
2730

>  <Formula> (1,317)
C35H49F2N7O4

>  <MolWeight> (1,317)
669.8048664

>  <Cat> (1,317)
S7265

>  <Name> (1,317)
MM-102

>  <Synonyms> (1,317)
HMTase Inhibitor IX

>  <Target> (1,317)
Histone Methyltransferase

>  <Form> (1,317)
Free Base

>  <CAS> (1,317)
1417329-24-8

>  <URL> (1,317)
http://www.selleckchem.com/products/mm-102.html

$$$$
Pacritinib (SB1518).cdx
csChFnd80/03062013462D

 35 39  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    8.3879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    9.0879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.7073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    0.7073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    2.8049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    2.8049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    2.1049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2539    0.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6233    0.4215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3233    1.6339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3865    2.6743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 21  1  0  0  0  0
  4 27  1  0  0  0  0
 23 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 31  1  0  0  0  0
M  END
>  <Mol_ID> (1,318)
2731

>  <Formula> (1,318)
C28H32N4O3

>  <MolWeight> (1,318)
472.57868

>  <Cat> (1,318)
S8057

>  <Name> (1,318)
Pacritinib (SB1518)

>  <Synonyms> (1,318)
N/A

>  <Target> (1,318)
JAK

>  <Form> (1,318)
Free Base

>  <CAS> (1,318)
937272-79-2

>  <URL> (1,318)
http://www.selleckchem.com/products/pacritinib-sb1518.html

$$$$
JSH-23.cdx
csChFnd80/03062013462D

 18 19  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 12 17  2  0  0  0  0
 11 12  1  0  0  0  0
  7  9  1  0  0  0  0
  4 18  1  0  0  0  0
M  END
>  <Mol_ID> (1,319)
2733

>  <Formula> (1,319)
C16H20N2

>  <MolWeight> (1,319)
240.3434

>  <Cat> (1,319)
S7351

>  <Name> (1,319)
JSH-23

>  <Synonyms> (1,319)
N/A

>  <Target> (1,319)
NF-¦ÊB

>  <Form> (1,319)
Free Base

>  <CAS> (1,319)
749886-87-1

>  <URL> (1,319)
http://www.selleckchem.com/products/jsh-23.html

$$$$
Sorafenib.cdx
csChFnd80/03062013462D

 32 34  0  0  0  0  0  0  0  0999 V2000
   12.1320    7.7443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3445    8.4443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2687    7.7449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6483    1.4033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4359    2.1033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4812    8.4449    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4377    3.5168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1305    6.3361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0563    8.4449    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9197    8.4591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2127    1.4085    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2127    4.2291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6936    7.7449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2687    6.3449    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6483    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2127    5.6291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0459    7.2294    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.6459    9.6543    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.5569    9.1443    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.9197    5.6383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8579    2.1016    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8439    7.7449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4251    6.3291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0018    2.1065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6947    6.3363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3429    5.6361    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6301    8.4523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8439    6.3203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6329    5.6365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4220    7.7449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8579    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  8  1  1  0  0  0  0
 10  1  2  0  0  0  0
 17  2  1  0  0  0  0
 18  2  1  0  0  0  0
 19  2  1  0  0  0  0
  3  6  1  0  0  0  0
  9  3  1  0  0  0  0
 14  3  2  0  0  0  0
  4  5  1  0  0  0  0
 15  4  2  0  0  0  0
 21  4  1  0  0  0  0
  5  7  2  0  0  0  0
  5 11  1  0  0  0  0
  6 13  1  0  0  0  0
  7 12  1  0  0  0  0
 20  8  2  0  0  0  0
 26  8  1  0  0  0  0
 22  9  1  0  0  0  0
 13 10  1  0  0  0  0
 11 24  2  0  0  0  0
 12 16  1  0  0  0  0
 27 12  2  0  0  0  0
 25 13  2  0  0  0  0
 16 23  1  0  0  0  0
 25 20  1  0  0  0  0
 32 21  1  0  0  0  0
 28 22  1  0  0  0  0
 29 22  2  0  0  0  0
 23 30  2  0  0  0  0
 23 31  1  0  0  0  0
 24 27  1  0  0  0  0
 31 28  2  0  0  0  0
 30 29  1  0  0  0  0
M  END
>  <Mol_ID> (1,320)
2734

>  <Formula> (1,320)
C21H16ClF3N4O3

>  <MolWeight> (1,320)
464.8249496

>  <Cat> (1,320)
S7397

>  <Name> (1,320)
Sorafenib

>  <Synonyms> (1,320)
BAY 43-9006

>  <Target> (1,320)
Raf

>  <Form> (1,320)
Free Base

>  <CAS> (1,320)
284461-73-0

>  <URL> (1,320)
http://www.selleckchem.com/products/sorafenib.html

$$$$
RG2833 (RGFP109).cdx
csChFnd80/03062013462D

 25 26  0  0  0  0  0  0  0  0999 V2000
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 19  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <Mol_ID> (1,321)
2735

>  <Formula> (1,321)
C20H25N3O2

>  <MolWeight> (1,321)
339.4314

>  <Cat> (1,321)
S7292

>  <Name> (1,321)
RG2833 (RGFP109)

>  <Synonyms> (1,321)
N/A

>  <Target> (1,321)
HDAC

>  <Form> (1,321)
Free Base

>  <CAS> (1,321)
1215493-56-3

>  <URL> (1,321)
http://www.selleckchem.com/products/rg2833-rgfp109.html

$$$$
PF-562271.cdx
csChFnd80/03062013462D

 36 38  0  0  0  0  0  0  0  0999 V2000
    1.2124    6.8543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.4543    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.7543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.4543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.8543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.5543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.3543    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.6543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.6543    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.2543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.0543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.7543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.4543    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.7543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.3543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.6543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.3543    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.7543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.4543    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.6543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.3543    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.2543    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.0543    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    5.4543    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.7543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    3.3543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.6543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    3.3543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.7543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    5.4543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8807    2.9217    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.7036    4.0543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8807    5.1870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1036    4.0543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7443    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
  4 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 16 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 19 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 26  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 30  1  0  0  0  0
 33 35  2  0  0  0  0
M  END
>  <Mol_ID> (1,322)
2736

>  <Formula> (1,322)
C21H21ClF3N7O3S

>  <MolWeight> (1,322)
543.9497496

>  <Cat> (1,322)
S7357

>  <Name> (1,322)
PF-562271 HCl

>  <Synonyms> (1,322)
N/A

>  <Target> (1,322)
FAK

>  <Form> (1,322)
Hydrochloride

>  <URL> (1,322)
http://www.selleckchem.com/products/pf-562271-hcl.html

$$$$
STF-118804.cdx
csChFnd80/03062013462D

 33 36  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.0927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1698    3.6208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1066    4.6613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4066    5.8737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0372    5.5826    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.4941    4.5154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9741    7.1482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1540    8.2769    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.3340    9.4056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0253    7.4569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2827    9.0969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9034   10.6846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0805   11.8172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6882   11.6708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1188   10.3919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9417    9.2593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8682   12.7995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 10  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 17  2  0  0  0  0
 19 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 24 27  2  0  0  0  0
 25 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 25  1  0  0  0  0
 30 33  1  0  0  0  0
M  END
>  <Mol_ID> (1,323)
2737

>  <Formula> (1,323)
C25H23N3O4S

>  <MolWeight> (1,323)
461.53282

>  <Cat> (1,323)
S7316

>  <Name> (1,323)
STF-118804

>  <Synonyms> (1,323)
N/A

>  <Target> (1,323)
NAMPT

>  <Form> (1,323)
Free Base

>  <CAS> (1,323)
894187-61-2

>  <URL> (1,323)
http://www.selleckchem.com/products/stf-118804.html

$$$$
WZ4003.cdx
csChFnd80/03062013462D

 35 38  0  0  0  0  0  0  0  0999 V2000
    4.8497   11.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    9.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   11.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871   12.6000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    9.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244   11.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   11.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    9.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492   11.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  8  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 16  1  0  0  0  0
 19 22  1  0  0  0  0
  5 23  1  0  0  0  0
  4 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 25  1  0  0  0  0
 27 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
 33 35  1  0  0  0  0
M  END
>  <Mol_ID> (1,324)
2739

>  <Formula> (1,324)
C25H29ClN6O3

>  <MolWeight> (1,324)
496.98916

>  <Cat> (1,324)
S7317

>  <Name> (1,324)
WZ4003

>  <Synonyms> (1,324)
N/A

>  <Target> (1,324)
AMPK

>  <Form> (1,324)
Free Base

>  <CAS> (1,324)
1214265-58-3

>  <URL> (1,324)
http://www.selleckchem.com/products/wz4003.html

$$$$
ID-8.cdx
csChFnd80/03062013462D

 22 24  0  0  0  0  0  0  0  0999 V2000
    6.0664    2.8064    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3192    2.2491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2735    3.3035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5637    4.5103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9855    5.8452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0403    6.8780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6927    6.5945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2515    5.2409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1967    4.2081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7028    7.5844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6662    3.1611    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   10.2392    1.8837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4860    4.2960    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.6078    0.8792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    2.1064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8628    0.7089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6555    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4277    2.0911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6355    2.8008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  1  9  1  0  0  0  0
  4  9  2  0  0  0  0
  7 10  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
  3 11  1  0  0  0  0
  2 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 15 20  2  0  0  0  0
 21 22  1  0  0  0  0
 18 21  1  0  0  0  0
  1 15  1  0  0  0  0
M  END
>  <Mol_ID> (1,325)
2740

>  <Formula> (1,325)
C16H14N2O4

>  <MolWeight> (1,325)
298.29336

>  <Cat> (1,325)
S7327

>  <Name> (1,325)
ID-8

>  <Synonyms> (1,325)
N/A

>  <Target> (1,325)
DYRK

>  <Form> (1,325)
Free Base

>  <CAS> (1,325)
147591-46-6

>  <URL> (1,325)
http://www.selleckchem.com/products/id-8.html

$$$$
KPT-330.cdx
csChFnd80/03062013462D

 31 33  0  0  0  0  0  0  0  0999 V2000
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3411    5.0306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    6.0710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5779    7.2834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2085    6.9923    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    6.8124    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    4.3876    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.2373    1.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    1.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.1474    8.5624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5397    8.7087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3626    7.5761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9300    6.2446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7405    7.7943    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6185    6.7101    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.9965    6.9284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8775    5.8403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2603    6.0594    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.7620    7.3664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8810    8.4544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4982    8.2354    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11  7  2  0  0  0  0
  1 12  1  0  0  0  0
  3 16  1  0  0  0  0
 10 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 26  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
M  END
>  <Mol_ID> (1,326)
2741

>  <Formula> (1,326)
C17H11F6N7O

>  <MolWeight> (1,326)
443.3059592

>  <Cat> (1,326)
S7252

>  <Name> (1,326)
Selinexor (KPT-330)

>  <Synonyms> (1,326)
N/A

>  <Target> (1,326)
CRM1

>  <Form> (1,326)
Free Base

>  <CAS> (1,326)
1393477-72-9

>  <URL> (1,326)
http://www.selleckchem.com/products/kpt-330.html

$$$$
NMS-873.cdx
csChFnd80/03062013462D

 36 40  0  0  0  0  0  0  0  0999 V2000
   12.9647    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9647    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1772    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3896    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.3896    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1772    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1772    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.3098    5.0229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8772    6.3544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4772    6.3544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0445    5.0229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7131    4.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6727    5.5271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6413    4.5903    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   17.6817    5.5271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0511    5.2360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7511    6.4484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8143    7.4888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5353    6.9194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3412    5.0944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3008    6.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9693    5.5986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6782    4.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7186    3.2924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0501    3.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3467    3.7966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4275    1.9230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3063    4.7333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9749    4.3007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6838    2.9313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7242    1.9945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0557    2.4272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    2.4987    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9899    3.8510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7146    1.1464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  7  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  8 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 15  1  0  0  0  0
 13 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 20  1  0  0  0  0
 23 26  1  0  0  0  0
 24 27  1  0  0  0  0
 26 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 26  1  0  0  0  0
 30 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  2  0  0  0  0
 33 36  1  0  0  0  0
M  END
>  <Mol_ID> (1,327)
2742

>  <Formula> (1,327)
C27H28N4O3S2

>  <MolWeight> (1,327)
520.66622

>  <Cat> (1,327)
S7285

>  <Name> (1,327)
NMS-873

>  <Synonyms> (1,327)
N/A

>  <Target> (1,327)
p97

>  <Form> (1,327)
Free Base

>  <CAS> (1,327)
1418013-75-8

>  <URL> (1,327)
http://www.selleckchem.com/products/nms-873.html

$$$$
Caffeic acid phenethyl ester(CAPE).cdx
csChFnd80/03062013462D

 21 22  0  0  0  0  0  0  0  0999 V2000
    7.2743    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0619    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2743    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4868    2.7999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6991    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9115    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1240    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3364    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5487    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5487    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3364    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1240    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
  4 11  2  0  0  0  0
  1 12  2  0  0  0  0
  1 13  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 16 21  2  0  0  0  0
 13 14  1  0  0  0  0
M  END
>  <Mol_ID> (1,328)
2743

>  <Formula> (1,328)
C17H16O4

>  <MolWeight> (1,328)
284.30654

>  <Cat> (1,328)
S7414

>  <Name> (1,328)
Caffeic acid phenethyl ester(CAPE)

>  <Synonyms> (1,328)
CAPE, Phenylethyl Caffeate

>  <Target> (1,328)
NF-¦ÊB

>  <Form> (1,328)
Free Base

>  <CAS> (1,328)
104594-70-9

>  <URL> (1,328)
http://www.selleckchem.com/products/caffeic-acid-phenethyl-ester.html

$$$$
ASP3026   structure.cdx
csChFnd80/03062013462D

 41 45  0  0  0  0  0  0  0  0999 V2000
    2.4165   11.8854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165   10.4854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    9.7854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413   10.4854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413   11.8854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289   12.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289   13.9806    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    8.3903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082   12.5830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   11.8854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    7.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    7.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    1.3951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371   14.6781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496   13.9781    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620   14.6781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620   16.0781    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496   16.7781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371   16.0781    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702   13.9806    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702   12.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578   11.8854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578   10.4854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    9.7854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826   10.4854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826   11.8854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909   12.5830    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909   13.9781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991   11.8854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991   13.2806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073   12.5830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991   10.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  3  8  1  0  0  0  0
  1  9  1  0  0  0  0
  9 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15  8  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 16  1  0  0  0  0
 19 22  1  0  0  0  0
  7 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
 25 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 30  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 36 39  2  0  0  0  0
 38 40  1  0  0  0  0
 38 41  1  0  0  0  0
M  END
>  <Mol_ID> (1,329)
2744

>  <Formula> (1,329)
C29H40N8O3S

>  <MolWeight> (1,329)
580.7447

>  <Cat> (1,329)
S8054

>  <Name> (1,329)
ASP3026

>  <Synonyms> (1,329)
N/A

>  <Target> (1,329)
ALK

>  <Form> (1,329)
Free Base

>  <CAS> (1,329)
1097917-15-1

>  <URL> (1,329)
http://www.selleckchem.com/products/asp3026.html

$$$$
LGK-974.cdx
csChFnd80/03062013462D

 30 33  0  0  0  0  0  0  0  0999 V2000
    4.8413    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.1976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7322    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9446    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1571    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1571    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9446    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7322    4.1976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  1  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
  8 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17  8  1  0  0  0  0
 11 18  1  0  0  0  0
 16 19  1  0  0  0  0
 18 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 18  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 25  1  0  0  0  0
M  END
>  <Mol_ID> (1,330)
2745

>  <Formula> (1,330)
C23H20N6O

>  <MolWeight> (1,330)
396.4445

>  <Cat> (1,330)
S7143

>  <Name> (1,330)
LGK-974

>  <Synonyms> (1,330)
N/A

>  <Target> (1,330)
Wnt/beta-catenin

>  <Form> (1,330)
Free Base

>  <CAS> (1,330)
1243244-14-5

>  <URL> (1,330)
http://www.selleckchem.com/products/lgk-974.html

$$$$
AZ20.cdx
csChFnd80/03062013462D

 29 33  0  0  0  0  0  0  0  0999 V2000
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2225    3.7900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2024    3.7900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7249    0.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1249    0.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7399    3.0368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1705    4.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7781    4.1694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  2  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  7  1  0  0  0  0
  6 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 14  1  0  0  0  0
  4 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 20  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 25  1  0  0  0  0
 15 29  1  1  0  0  0
M  END
>  <Mol_ID> (1,331)
2749

>  <Formula> (1,331)
C21H24N4O3S

>  <MolWeight> (1,331)
412.50526

>  <Cat> (1,331)
S7050

>  <Name> (1,331)
AZ20

>  <Synonyms> (1,331)
N/A

>  <Target> (1,331)
ATM/ATR

>  <Form> (1,331)
Free Base

>  <CAS> (1,331)
1233339-22-4

>  <URL> (1,331)
http://www.selleckchem.com/products/az20.html

$$$$
CNX-774.cdx
csChFnd80/03062013462D

 37 40  0  0  0  0  0  0  0  0999 V2000
    3.6373   16.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   15.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   14.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   15.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   16.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   17.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   14.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   13.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   10.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   12.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   13.3000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   10.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   14.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870   15.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   14.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870   16.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119   15.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  8  1  0  0  0  0
  9 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
 19 22  1  0  0  0  0
  4 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  2  0  0  0  0
 22 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 28  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
 35 37  1  0  0  0  0
M  END
>  <Mol_ID> (1,332)
2750

>  <Formula> (1,332)
C26H22FN7O3

>  <MolWeight> (1,332)
499.4963832

>  <Cat> (1,332)
S7257

>  <Name> (1,332)
CNX-774

>  <Synonyms> (1,332)
N/A

>  <Target> (1,332)
BTK

>  <Form> (1,332)
Free Base

>  <CAS> (1,332)
1202759-32-7

>  <URL> (1,332)
http://www.selleckchem.com/products/cnx-774.html

$$$$
LM-3096 IWP L6.cdx
csChFnd80/03062013462D

 33 37  0  0  0  0  0  0  0  0999 V2000
    2.1544    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    4.9000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    4.6326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    2.3674    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4290    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6414    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8539    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0663    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0663    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8539    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6414    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2787    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4912    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7036    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7036    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4912    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2787    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  4  8  1  0  0  0  0
  3  9  2  0  0  0  0
  1 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  2  1  0  0  0  0
  7 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
  8 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33  8  1  0  0  0  0
M  END
>  <Mol_ID> (1,333)
2751

>  <Formula> (1,333)
C25H20N4O2S2

>  <MolWeight> (1,333)
472.5819

>  <Cat> (1,333)
S7301

>  <Name> (1,333)
IWP L6

>  <Synonyms> (1,333)
Porcn Inhibitor III

>  <Target> (1,333)
Wnt/beta-catenin

>  <Form> (1,333)
Free Base

>  <CAS> (1,333)
1427782-89-5

>  <URL> (1,333)
http://www.selleckchem.com/products/iwp-l6.html

$$$$
SGC-CBP30.cdx
csChFnd80/03062013462D

 36 40  0  0  0  0  0  0  0  0999 V2000
    3.4282    4.4291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    3.0291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    2.3291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    3.0291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    4.4291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    5.1291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1845    2.5965    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0074    3.7291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1845    4.8617    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6172    6.1932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9866    6.4843    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.9233    5.4439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4192    7.8158    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4074    3.7291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1074    2.5167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5074    2.5167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2074    1.3042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6074    1.3042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3074    2.5167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6074    3.7291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2074    3.7291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7074    2.5167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3074    0.0918    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   16.4074    3.7291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    2.3291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    2.8985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.8581    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    0.6457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    0.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6457    4.2680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1098    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7886    8.1068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2212    9.4383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2844   10.4787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9150   10.1877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4824    8.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  1  0  0  0
 11 13  1  0  0  0  0
  8 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
 19 22  1  0  0  0  0
 18 23  1  0  0  0  0
 22 24  1  0  0  0  0
  2 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 25  2  0  0  0  0
 26 30  1  0  0  0  0
 29 31  1  0  0  0  0
 13 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 13  1  0  0  0  0
M  END
>  <Mol_ID> (1,334)
2752

>  <Formula> (1,334)
C28H33ClN4O3

>  <MolWeight> (1,334)
509.03962

>  <Cat> (1,334)
S7256

>  <Name> (1,334)
SGC-CBP30

>  <Synonyms> (1,334)
N/A

>  <Target> (1,334)
Epigenetic Reader Domain

>  <Form> (1,334)
Free Base

>  <URL> (1,334)
http://www.selleckchem.com/products/sgc-cbp30.html

$$$$
UNC2250.cdx
csChFnd80/03062013462D

 32 35  0  0  0  0  0  0  0  0999 V2000
    6.0622    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1201    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1201    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    4.1976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3284    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5366    4.1976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5366    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7490    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9615    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9615    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7490    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  6 12  1  0  0  0  0
 13 12  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 13  1  0  0  0  0
 16 19  1  6  0  0  0
  5 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 20  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 27  1  0  0  0  0
M  END
>  <Mol_ID> (1,335)
2753

>  <Formula> (1,335)
C24H36N6O2

>  <MolWeight> (1,335)
440.58164

>  <Cat> (1,335)
S7342

>  <Name> (1,335)
UNC2250

>  <Synonyms> (1,335)
N/A

>  <Target> (1,335)
Others

>  <Form> (1,335)
Free Base

>  <CAS> (1,335)
1493694-70-4

>  <URL> (1,335)
http://www.selleckchem.com/products/unc2250.html

$$$$
VE-822.cdx
csChFnd80/03062013462D

 33 36  0  0  0  0  0  0  0  0999 V2000
    0.0000    9.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   11.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9163    9.9306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531   10.9710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1531   12.1834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7836   11.8923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2454   10.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8148    9.5457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2071    9.3993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0300   10.5320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4606   11.8109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0683   11.9573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4224   10.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2453   11.5182    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.6376   11.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  6  8  1  0  0  0  0
  5  9  1  0  0  0  0
  7 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  7  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
  9 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24  9  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 25  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
M  END
>  <Mol_ID> (1,336)
2754

>  <Formula> (1,336)
C24H25N5O3S

>  <MolWeight> (1,336)
463.552

>  <Cat> (1,336)
S7102

>  <Name> (1,336)
VE-822

>  <Synonyms> (1,336)
N/A

>  <Target> (1,336)
ATM/ATR

>  <Form> (1,336)
Free Base

>  <CAS> (1,336)
1232416-25-9

>  <URL> (1,336)
http://www.selleckchem.com/products/ve-822.html

$$$$
LM-3228 AR-A014418.cdx
csChFnd80/03062013462D

 21 22  0  0  0  0  0  0  0  0999 V2000
    2.9176    5.9146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2037    4.7103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1285    3.6592    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.4099    4.2069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2836    5.6078    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8098    4.5800    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2257    3.3076    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.6223    3.5069    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8287    4.2035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0441    3.5017    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8287    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2551    4.2009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4682    3.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4680    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6804    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8929    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8929    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6804    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1053    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1053    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  1  1  0  0  0  0
  2  6  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
M  END
>  <Mol_ID> (1,337)
2755

>  <Formula> (1,337)
C12H12N4O4S

>  <MolWeight> (1,337)
308.31308

>  <Cat> (1,337)
S7435

>  <Name> (1,337)
AR-A014418

>  <Synonyms> (1,337)
GSK-3¦Â Inhibitor VIII

>  <Target> (1,337)
GSK-3

>  <Form> (1,337)
Free Base

>  <CAS> (1,337)
487021-52-3

>  <URL> (1,337)
http://www.selleckchem.com/products/ar-a014418.html

$$$$
GSK2656157.cdx
csChFnd80/03062013462D

 31 35  0  0  0  0  0  0  0  0999 V2000
    0.1311    3.1641    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1311    1.7641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3435    1.0641    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559    1.7641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559    3.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3435    3.8641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8874    1.3315    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7103    2.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8874    3.5967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3435    5.2641    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3200    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3200    4.9282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6894    5.2193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1221    6.5508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1853    7.5912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8159    7.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3833    5.9686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6262    4.1789    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.4010    7.1202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2547    8.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8853    8.8036    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3159   10.0826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1388   11.2152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9235   10.2289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3541   11.5079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1770   12.6405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6076   13.9195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2152   14.0658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3923   12.9332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9618   11.6542    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   13.0795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 13 18  1  0  0  0  0
 14 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 15  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 25  1  0  0  0  0
 29 31  1  0  0  0  0
M  END
>  <Mol_ID> (1,338)
2758

>  <Formula> (1,338)
C23H21FN6O

>  <MolWeight> (1,338)
416.4508432

>  <Cat> (1,338)
S7033

>  <Name> (1,338)
GSK2656157

>  <Synonyms> (1,338)
N/A

>  <Target> (1,338)
PERK

>  <Form> (1,338)
Free Base

>  <CAS> (1,338)
1337532-29-2

>  <URL> (1,338)
http://www.selleckchem.com/products/gsk2656157.html

$$$$
MK8745.cdx
csChFnd80/03062013462D

 29 32  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7976    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5905    4.3233    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5273    5.3637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8273    6.5761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4579    6.2850    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  6  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 10  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 18  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 25  1  0  0  0  0
M  END
>  <Mol_ID> (1,339)
2759

>  <Formula> (1,339)
C20H19ClFN5OS

>  <MolWeight> (1,339)
431.9141632

>  <Cat> (1,339)
S7065

>  <Name> (1,339)
MK8745

>  <Synonyms> (1,339)
N/A

>  <Target> (1,339)
Aurora Kinase

>  <Form> (1,339)
Free Base

>  <CAS> (1,339)
885325-71-3

>  <URL> (1,339)
http://www.selleckchem.com/products/mk-8745.html

$$$$
LM-3241 ZLN005.cdx
csChFnd80/03062013462D

 19 21  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    2.5326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9792    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6792    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0792    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7792    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0792    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6792    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1792    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5792    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1692    2.3899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1692    0.4100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
M  END
>  <Mol_ID> (1,340)
2760

>  <Formula> (1,340)
C17H18N2

>  <MolWeight> (1,340)
250.33822

>  <Cat> (1,340)
S7447

>  <Name> (1,340)
ZLN005

>  <Synonyms> (1,340)
N/A

>  <Target> (1,340)
Others

>  <Form> (1,340)
Free Base

>  <CAS> (1,340)
49671-76-3

>  <URL> (1,340)
http://www.selleckchem.com/products/ZLN005.html

$$$$
LM-3162.cdx
csChFnd80/03062013462D

 29 31  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.5536    5.7306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4904    6.7710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7904    7.9834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4210    7.6923    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.8827    6.6246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4521    5.3457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8445    5.1993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6674    6.3320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0979    7.6109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7056    7.7573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9208    8.7435    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   15.0597    6.1856    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
  4 15  1  0  0  0  0
 14 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 14  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 22  1  0  0  0  0
 26 28  1  0  0  0  0
 25 29  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
M  END
>  <Mol_ID> (1,341)
2761

>  <Formula> (1,341)
C18H12Cl2N4O4S

>  <MolWeight> (1,341)
451.28328

>  <Cat> (1,341)
S7369

>  <Name> (1,341)
4EGI-1

>  <Synonyms> (1,341)
N/A

>  <Target> (1,341)
Others

>  <Form> (1,341)
Free Base

>  <CAS> (1,341)
315706-13-9

>  <URL> (1,341)
http://www.selleckchem.com/products/4egi-1.html

$$$$
FLI-06.cdx
csChFnd80/03062013462D

 32 35  0  0  0  0  0  0  0  0999 V2000
    7.2746    9.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4871    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    8.4871    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   12.2907    8.1569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3908    9.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  1 10  1  0  0  0  0
  5 10  2  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
  3 11  1  0  0  0  0
  6 14  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 15 20  2  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 18 21  1  0  0  0  0
  4 15  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  2 26  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 27 32  1  0  0  0  0
 13 27  1  0  0  0  0
M  END
>  <Mol_ID> (1,342)
2762

>  <Formula> (1,342)
C25H30N2O5

>  <MolWeight> (1,342)
438.5161

>  <Cat> (1,342)
S7399

>  <Name> (1,342)
FLI-06

>  <Synonyms> (1,342)
N/A

>  <Target> (1,342)
Gamma-secretase

>  <Form> (1,342)
Free Base

>  <CAS> (1,342)
313967-18-9

>  <URL> (1,342)
http://www.selleckchem.com/products/fli-06.html

$$$$
LEE011-2.cdx
csChFnd80/03062013462D

 32 36  0  0  0  0  0  0  0  0999 V2000
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2434    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0663    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2434    4.6326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6745    5.9595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0060    6.3921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0060    7.7921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6745    8.2247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8516    7.0921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4614    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1590    4.7082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1590    2.2918    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.4614    1.0835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5542    2.2918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  7  1  0  0  0  0
  5 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 18  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 23  1  0  0  0  0
 21 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
M  END
>  <Mol_ID> (1,343)
2763

>  <Formula> (1,343)
C23H30N8O

>  <MolWeight> (1,343)
434.5373

>  <Cat> (1,343)
S7440

>  <Name> (1,343)
Ribociclib (LEE011)

>  <Synonyms> (1,343)
N/A

>  <Target> (1,343)
CDK

>  <Form> (1,343)
Free Base

>  <CAS> (1,343)
1211441-98-3

>  <URL> (1,343)
http://www.selleckchem.com/products/lee011.html

$$$$
BTB06584.cdx
csChFnd80/03062013462D

 28 30  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    3.8249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    5.0373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    6.2497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    5.0373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    6.2497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    6.2497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    5.0373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    3.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    3.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    5.0373    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.8000    1.4000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   10.5000    2.6124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    0.1876    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 19  1  0  0  0  0
 22 25  1  0  0  0  0
 13 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
M  END
>  <Mol_ID> (1,344)
2768

>  <Formula> (1,344)
C19H12ClNO6S

>  <MolWeight> (1,344)
417.81968

>  <Cat> (1,344)
S7460

>  <Name> (1,344)
BTB06584

>  <Synonyms> (1,344)
N/A

>  <Target> (1,344)
ATPase

>  <Form> (1,344)
Free Base

>  <CAS> (1,344)
219793-45-0

>  <URL> (1,344)
http://www.selleckchem.com/products/btb06584.html

$$$$
LM-3130 CW069.cdx
csChFnd80/03062013462D

 29 31  0  0  0  0  0  0  0  0999 V2000
    1.2082   10.4781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    9.0781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    8.3781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    9.0781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331   10.4781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207   11.1781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   11.1757    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    8.3806    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.9854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    6.2879    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2578    6.9854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.2879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.8927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    6.9879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    6.2879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    4.8879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    4.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    4.8879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413   11.1757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496   10.4781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413   12.5708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  9 13  2  0  0  0  0
 10 14  1  6  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
 12 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 12  1  0  0  0  0
  5 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
M  END
>  <Mol_ID> (1,345)
2769

>  <Formula> (1,345)
C23H21IN2O3

>  <MolWeight> (1,345)
500.32891

>  <Cat> (1,345)
S7336

>  <Name> (1,345)
CW069

>  <Synonyms> (1,345)
N/A

>  <Target> (1,345)
Microtubule Associated

>  <Form> (1,345)
Free Base

>  <URL> (1,345)
http://www.selleckchem.com/products/cw069.html

$$$$
LM-3230 NH125.cdx
csChFnd80/03062013462D

 30 30  0  0  0  0  0  0  0  0999 V2000
    1.6314    6.0272    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.2770    3.7898    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2670    4.7798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2486    5.8082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0296    4.4254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4961    2.4071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2670    7.2746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8031    1.9054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6498    4.5608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0221    0.5226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8911    2.7864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6670    7.2746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5670    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9670    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6670    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3670    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7670    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9670    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8670    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5670    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7670    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0670    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6670    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0670    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4670    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8670    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3291    0.0209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1981    2.2847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4171    0.9019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.4373    0.0000 I   0  5  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  1  1  0  0  0  0
  7  1  1  0  0  0  0
  2  3  1  0  0  0  0
  6  2  1  0  0  0  0
  5  2  1  0  0  0  0
  9  3  1  0  0  0  0
  5  4  2  0  0  0  0
  8  6  1  0  0  0  0
 12  7  1  0  0  0  0
 10  8  2  0  0  0  0
 11  8  1  0  0  0  0
 27 10  1  0  0  0  0
 28 11  2  0  0  0  0
 16 12  1  0  0  0  0
 13 14  1  0  0  0  0
 26 13  1  0  0  0  0
 14 23  1  0  0  0  0
 15 18  1  0  0  0  0
 24 15  1  0  0  0  0
 17 16  1  0  0  0  0
 25 17  1  0  0  0  0
 18 20  1  0  0  0  0
 19 25  1  0  0  0  0
 20 19  1  0  0  0  0
 21 24  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 29 27  2  0  0  0  0
 29 28  1  0  0  0  0
M  END
>  <Mol_ID> (1,346)
2770

>  <Formula> (1,346)
C27H45IN2

>  <MolWeight> (1,346)
524.56407

>  <Cat> (1,346)
S7436

>  <Name> (1,346)
NH125

>  <Synonyms> (1,346)
N/A

>  <Target> (1,346)
CaMK

>  <Form> (1,346)
iodide

>  <CAS> (1,346)
278603-08-0

>  <URL> (1,346)
http://www.selleckchem.com/products/nh125.html

$$$$
NSC697923.cdx
csChFnd80/03062013462D

 18 19  0  0  0  0  0  0  0  0999 V2000
    8.0660    1.7028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3660    2.9152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0660    4.1277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4660    4.1277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1660    2.9152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4660    1.7028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9660    2.9152    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5660    2.9152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7431    4.0479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4116    3.6152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4116    2.2152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7431    1.7826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2790    1.3923    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4253    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   11.5660    2.9152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9660    1.5152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9660    4.3152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12  8  1  0  0  0  0
 11 13  1  0  0  0  0
  5 16  1  0  0  0  0
  7 17  2  0  0  0  0
  7 18  2  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
M  END
>  <Mol_ID> (1,347)
2771

>  <Formula> (1,347)
C11H9NO5S

>  <MolWeight> (1,347)
267.25786

>  <Cat> (1,347)
S7142

>  <Name> (1,347)
NSC697923

>  <Synonyms> (1,347)
N/A

>  <Target> (1,347)
E2 conjugating

>  <Form> (1,347)
Free Base

>  <CAS> (1,347)
343351-67-7

>  <URL> (1,347)
http://www.selleckchem.com/products/nsc697923.html

$$$$
LM-3166 PTC209.cdx
csChFnd80/03062013462D

 26 29  0  0  0  0  0  0  0  0999 V2000
    2.4249    4.6597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.2597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.5597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.2597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.6597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.3597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.3597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.6597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.3597    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.1597    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.5597    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.2597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5536    2.6903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4904    3.7307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7904    4.9431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4210    4.6520    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.8827    3.5843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5827    2.3719    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9521    2.6630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0984    4.0553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8195    4.6247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1501    1.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4563    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8889    1.6226    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5284    5.9941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  5  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 12  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 17  2  0  0  0  0
 18 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 19  1  0  0  0  0
 21 26  1  0  0  0  0
M  END
>  <Mol_ID> (1,348)
2772

>  <Formula> (1,348)
C17H13Br2N5OS

>  <MolWeight> (1,348)
495.19102

>  <Cat> (1,348)
S7372

>  <Name> (1,348)
PTC-209

>  <Synonyms> (1,348)
N/A

>  <Target> (1,348)
Others

>  <Form> (1,348)
Free Base

>  <CAS> (1,348)
315704-66-6

>  <URL> (1,348)
http://www.selleckchem.com/products/ptc-209.html

$$$$
LM-3291 CK-636.cdx
csChFnd80/03062013462D

 20 22  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1890    3.8641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5584    4.1552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952    3.1148    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8646    3.4059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7456    2.3178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3663    4.7129    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1437    2.3911    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.6454    1.0841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5574    0.2031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3833    0.9656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9792    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 14  2  0  0  0  0
  8 20  1  0  0  0  0
 10  9  1  0  0  0  0
M  END
>  <Mol_ID> (1,349)
2773

>  <Formula> (1,349)
C16H16N2OS

>  <MolWeight> (1,349)
284.37604

>  <Cat> (1,349)
S7497

>  <Name> (1,349)
CK-636

>  <Synonyms> (1,349)
CK-0944636

>  <Target> (1,349)
Microtubule Associated

>  <Form> (1,349)
Free Base

>  <CAS> (1,349)
442632-72-6

>  <URL> (1,349)
http://www.selleckchem.com/products/ck-636.html

$$$$
1164470-53-4.cdx
csChFnd80/03062013462D

 27 28  0  0  0  0  0  0  0  0999 V2000
    6.0621    4.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    3.3122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    5.4122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    3.3122    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    1.9123    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0621    1.2123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4868    1.2123    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6993    1.9123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6993    3.3122    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.9117    1.2123    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1240    1.9123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1240    3.3122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3364    4.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5489    3.3122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5489    1.9123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3364    1.2123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7613    4.0122    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.7621    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    0.5123    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.3621    2.4247    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.3122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.9123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.2123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
  6  7  1  0  0  0  0
  9 10  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 12 17  2  0  0  0  0
 15 18  1  0  0  0  0
 11 12  1  0  0  0  0
  9 11  1  0  0  0  0
  8  9  1  0  0  0  0
  6  8  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  5  6  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 22 27  2  0  0  0  0
  3 22  1  0  0  0  0
M  END
>  <Mol_ID> (1,350)
2774

>  <Formula> (1,350)
C18H15Cl4N3OS

>  <MolWeight> (1,350)
463.2082

>  <Cat> (1,350)
S7437

>  <Name> (1,350)
Sal003

>  <Synonyms> (1,350)
N/A

>  <Target> (1,350)
phosphatase

>  <Form> (1,350)
Free Base

>  <CAS> (1,350)
1164470-53-4

>  <URL> (1,350)
http://www.selleckchem.com/products/sal003.html

$$$$
LM-3264 Triapine.cdx
csChFnd80/03062013462D

 13 13  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  1  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  7  8  2  0  0  0  0
  2 13  1  0  0  0  0
M  END
>  <Mol_ID> (1,351)
2775

>  <Formula> (1,351)
C7H9N5S

>  <MolWeight> (1,351)
195.24486

>  <Cat> (1,351)
S7470

>  <Name> (1,351)
Triapine

>  <Synonyms> (1,351)
3-AP

>  <Target> (1,351)
DNA/RNA Synthesis

>  <Form> (1,351)
Free Base

>  <CAS> (1,351)
236392-56-6

>  <URL> (1,351)
http://www.selleckchem.com/products/triapine.html

$$$$
UNC669.cdx
csChFnd80/03062013462D

 20 22  0  0  0  0  0  0  0  0999 V2000
    1.2124    3.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.6834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.4834    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.7834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.8834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.6834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8458    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2152    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9152    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9784    2.2528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15  9  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 16  1  0  0  0  0
M  END
>  <Mol_ID> (1,352)
2776

>  <Formula> (1,352)
C15H20BrN3O

>  <MolWeight> (1,352)
338.2428

>  <Cat> (1,352)
S7373

>  <Name> (1,352)
UNC669

>  <Synonyms> (1,352)
N/A

>  <Target> (1,352)
Epigenetic Reader Domain

>  <Form> (1,352)
Free Base

>  <CAS> (1,352)
1314241-44-5

>  <URL> (1,352)
http://www.selleckchem.com/products/unc669.html

$$$$
LDN193189 HCl.cdx
csChFnd80/03062013462D

 32 36  0  0  0  0  0  0  0  0999 V2000
    3.6331    7.9200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.5200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    5.8200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    6.5200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    7.9200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    8.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.6176    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   10.0176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   10.7176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.0176    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.6176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.9176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    5.8224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.4224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    3.7224    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.4224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    5.8224    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.5224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0225    3.9898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8454    5.1224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0225    6.2551    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4537    2.6630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5169    1.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9495    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3189    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.2557    1.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8231    2.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6251    0.7493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5619    1.7897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1293    3.1212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7599    3.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7574    0.8179    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  7  1  0  0  0  0
  4 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 13  2  0  0  0  0
 16 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 17  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 22  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 27  1  0  0  0  0
M  END
>  <Mol_ID> (1,353)
2777

>  <Formula> (1,353)
C25H23ClN6

>  <MolWeight> (1,353)
442.94332

>  <Cat> (1,353)
S7507

>  <Name> (1,353)
LDN193189 HCl

>  <Synonyms> (1,353)
N/A

>  <Target> (1,353)
TGF-beta/Smad

>  <Form> (1,353)
Hydrochloride

>  <CAS> (1,353)
1062368-62-0

>  <URL> (1,353)
http://www.selleckchem.com/products/ldn-193189-HCl.html

$$$$
LM-3053 SKLB1002.cdx
csChFnd80/03062013462D

 21 23  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5536    4.3306    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.4904    5.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7904    6.5834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4210    6.2923    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8827    5.2246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
 11 12  1  0  0  0  0
  2 13  1  0  0  0  0
 13 14  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 16  2  0  0  0  0
 18 21  1  0  0  0  0
M  END
>  <Mol_ID> (1,354)
2779

>  <Formula> (1,354)
C13H12N4O2S2

>  <MolWeight> (1,354)
320.38998

>  <Cat> (1,354)
S7258

>  <Name> (1,354)
SKLB1002

>  <Synonyms> (1,354)
N/A

>  <Target> (1,354)
VEGFR

>  <Form> (1,354)
Free Base

>  <CAS> (1,354)
1225451-84-2

>  <URL> (1,354)
http://www.selleckchem.com/products/sklb1002.html

$$$$
1-Azakenpaullone.cdx
csChFnd80/03062013462D

 20 23  0  0  0  0  0  0  0  0999 V2000
    3.5137    3.5592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8806    3.8619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3793    2.1656    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    4.4391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5909    2.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6630    1.6071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5298    6.6844    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4338    5.8391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9010    6.4051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4962    5.1193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2079    3.7469    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9628    2.3761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7694    7.5032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1070    0.2794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4067    1.0483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4788    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7786    0.7690    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.2259    6.5468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.4547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0090    5.8547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
 10  2  1  0  0  0  0
  6  3  1  0  0  0  0
  8  4  2  0  0  0  0
 11  4  1  0  0  0  0
 12  5  1  0  0  0  0
  5  6  2  0  0  0  0
 14  6  1  0  0  0  0
  7  8  1  0  0  0  0
  9  7  1  0  0  0  0
 18  8  1  0  0  0  0
  9 10  1  0  0  0  0
 13  9  2  0  0  0  0
 19 11  2  0  0  0  0
 15 12  2  0  0  0  0
 16 14  2  0  0  0  0
 17 15  1  0  0  0  0
 15 16  1  0  0  0  0
 18 20  2  0  0  0  0
 20 19  1  0  0  0  0
M  END
>  <Mol_ID> (1,355)
2780

>  <Formula> (1,355)
C15H10BrN3O

>  <MolWeight> (1,355)
328.1634

>  <Cat> (1,355)
S7193

>  <Name> (1,355)
1-Azakenpaullone

>  <Synonyms> (1,355)
N/A

>  <Target> (1,355)
GSK-3

>  <Form> (1,355)
Free Base

>  <CAS> (1,355)
676596-65-9

>  <URL> (1,355)
http://www.selleckchem.com/products/1-azakenpaullone.html

$$$$
4E1RCat.cdx
csChFnd80/03062013462D

 36 40  0  0  0  0  0  0  0  0999 V2000
    9.2653    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2653    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4777    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6902    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6902    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4777    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4777    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6103    5.0229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1777    6.3544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7777    6.3544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3451    5.0229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9548    7.4870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5625    7.3407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0006    7.4870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9418    4.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2329    3.2209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5644    2.7882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6048    3.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3137    5.0944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9822    5.5271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9363    3.2924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9767    4.2292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2273    1.9230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6257    8.3811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3467    7.8116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4931    6.4193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8625    6.1282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4527    5.4825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1212    5.9151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0808    4.9784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3719    3.6090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7034    3.1763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7438    4.1131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3315    2.6722    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.6226    1.3028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1048    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11  7  2  0  0  0  0
 10 12  2  0  0  0  0
 12 13  1  0  0  0  0
  9 14  2  0  0  0  0
  8 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 13 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 13  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 28  1  0  0  0  0
 31 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
M  END
>  <Mol_ID> (1,356)
2781

>  <Formula> (1,356)
C28H18N2O6

>  <MolWeight> (1,356)
478.45232

>  <Cat> (1,356)
S7370

>  <Name> (1,356)
4E1RCat

>  <Synonyms> (1,356)
N/A

>  <Target> (1,356)
Others

>  <Form> (1,356)
Free Base

>  <CAS> (1,356)
328998-25-0

>  <URL> (1,356)
http://www.selleckchem.com/products/4e1rcat.html

$$$$
FPH1 (BRD-6125).cdx
csChFnd80/03062013462D

 25 26  0  0  0  0  0  0  0  0999 V2000
    1.2124    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    2.6124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    0.1876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  3  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 18  1  0  0  0  0
 23 24  1  0  0  0  0
 19 25  1  0  0  0  0
M  END
>  <Mol_ID> (1,357)
2783

>  <Formula> (1,357)
C16H15ClF2N2O3S

>  <MolWeight> (1,357)
388.8167064

>  <Cat> (1,357)
S7451

>  <Name> (1,357)
FPH1 (BRD-6125)

>  <Synonyms> (1,357)
N/A

>  <Target> (1,357)
Others

>  <Form> (1,357)
Free Base

>  <CAS> (1,357)
708219-39-0

>  <URL> (1,357)
http://www.selleckchem.com/products/fph1-brd-6125.html

$$$$
OTX015.cdx
csChFnd80/03062013462D

 34 38  0  0  0  0  0  0  0  0999 V2000
    3.6699    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6699    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8824    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0948    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0948    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8824    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8824    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1437    6.2074    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4553    7.5723    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5824    8.6669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1824    8.6669    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3095    7.5723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6210    6.2074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9151    7.6978    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3649    6.4105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4192    5.4894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.0990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2937    4.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0150    9.9984    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8824   10.8213    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7498    9.9984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4183   10.4310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8202    7.8839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7724    6.8576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1373    7.1691    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3598    5.5198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0896    6.1429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6769    4.8050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6291    3.7788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9940    4.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4067    5.4281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4545    6.4544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9463    3.0640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8824    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  7  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 13  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 10 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 11  1  0  0  0  0
 21 22  1  0  0  0  0
  9 23  1  6  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 27  1  0  0  0  0
 30 33  1  0  0  0  0
  3 34  1  0  0  0  0
M  END
>  <Mol_ID> (1,358)
2784

>  <Formula> (1,358)
C25H22ClN5O2S

>  <MolWeight> (1,358)
491.99248

>  <Cat> (1,358)
S7360

>  <Name> (1,358)
OTX015

>  <Synonyms> (1,358)
N/A

>  <Target> (1,358)
BET

>  <Form> (1,358)
Free Base

>  <CAS> (1,358)
202590-98-5

>  <URL> (1,358)
http://www.selleckchem.com/products/otx015.html

$$$$
Y-320.cdx
csChFnd80/03062013462D

 36 40  0  0  0  0  0  0  0  0999 V2000
   11.4192    6.2955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4192    4.8955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6316    4.1955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8441    4.8955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8441    6.2955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6317    6.9955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2108    6.9931    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.0524    6.9931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2649    7.6931    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.0525    4.1978    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0025    6.2955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7593    6.9289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0025    4.9002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5402    8.3116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1575    8.5306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5218    7.2833    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5118    6.2933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1438    7.0650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2936    4.9152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2627    8.1530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8799    7.9341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3781    6.6271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2592    5.5391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6419    5.7580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.4089    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   15.0525    2.7977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2649    2.0977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4774    2.7978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4774    4.1977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2649    4.8977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6858    2.1001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.6858    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8982    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1107    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.1107    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8982    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  5  8  1  0  0  0  0
  4 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 18  1  0  0  0  0
 22 25  1  0  0  0  0
 10 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 10  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 31  1  0  0  0  0
  8  9  3  0  0  0  0
M  END
>  <Mol_ID> (1,359)
2786

>  <Formula> (1,359)
C27H29ClN6O2

>  <MolWeight> (1,359)
505.01116

>  <Cat> (1,359)
S7516

>  <Name> (1,359)
Y-320

>  <Synonyms> (1,359)
N/A

>  <Target> (1,359)
Immunology & Inflammation related

>  <Form> (1,359)
Free base

>  <CAS> (1,359)
288250-47-5

>  <URL> (1,359)
http://www.selleckchem.com/products/y-320.html

$$$$
LM-3267.cdx
csChFnd80/03062013462D

 25 26  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 11 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  1  0  0  0  0
M  END
>  <Mol_ID> (1,360)
2787

>  <Formula> (1,360)
C19H23N3O3

>  <MolWeight> (1,360)
341.40422

>  <Cat> (1,360)
S7473

>  <Name> (1,360)
Nexturastat A

>  <Synonyms> (1,360)
N/A

>  <Target> (1,360)
Nexturastat A

>  <Form> (1,360)
Free Base

>  <CAS> (1,360)
1403783-31-2

>  <URL> (1,360)
http://www.selleckchem.com/products/nexturastat-a.html

$$$$
LM-3037 AGI-6780.cdx
csChFnd80/03062013462D

 32 35  0  0  0  0  0  0  0  0999 V2000
    0.1876    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1876    4.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    4.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    6.8124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    8.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5326    9.0353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000   10.3668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000   10.3668    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.2674    9.0353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    2.6124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.8249    6.8124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2497    6.8124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    4.7124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4622    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4622    4.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6746    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8871    4.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8871    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6746    6.8124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0995    6.8124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3995    8.0249    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.3119    7.5124    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.7995    5.6000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    2.6124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11  7  2  0  0  0  0
  3 12  1  0  0  0  0
  5 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
 21 23  1  0  0  0  0
 12 27  2  0  0  0  0
 12 28  2  0  0  0  0
 12 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 30  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
M  END
>  <Mol_ID> (1,361)
2788

>  <Formula> (1,361)
C21H18F3N3O3S2

>  <MolWeight> (1,361)
481.5111296

>  <Cat> (1,361)
S7241

>  <Name> (1,361)
AGI-6780

>  <Synonyms> (1,361)
N/A

>  <Target> (1,361)
Dehydrogenase

>  <Form> (1,361)
Free Base 

>  <CAS> (1,361)
1432660-47-3

>  <URL> (1,361)
http://www.selleckchem.com/products/agi-6780.html

$$$$
ML347.cdx
csChFnd80/03062013462D

 27 31  0  0  0  0  0  0  0  0999 V2000
    4.8413    5.8224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.4224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    3.7224    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.4224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    5.8224    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    6.5224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5977    3.9898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4206    5.1224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5977    6.2551    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.5200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0288    2.6630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0920    1.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5246    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8940    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8308    1.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3982    2.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2002    0.7493    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1370    1.7897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7044    3.1212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3350    3.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    7.9200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    8.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    7.9200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.5200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.8200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.6176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.0127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  1 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 16  1  0  0  0  0
 10 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 10  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
>  <Mol_ID> (1,362)
2791

>  <Formula> (1,362)
C22H16N4O

>  <MolWeight> (1,362)
352.38864

>  <Cat> (1,362)
S7148

>  <Name> (1,362)
ML347

>  <Synonyms> (1,362)
N/A

>  <Target> (1,362)
TGF-beta/Smad

>  <Form> (1,362)
Free Base

>  <CAS> (1,362)
1062368-49-3

>  <URL> (1,362)
http://www.selleckchem.com/products/ml347.html

$$$$
VER-49009.cdx
csChFnd80/03062013462D

 27 29  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.8924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    4.6799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1002    4.6799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8003    5.8924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1001    7.1051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6998    7.1051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0023    3.4714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021    8.3136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7978    8.3137    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.7979    3.4714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2286    2.1925    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2692    1.2556    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4816    1.9556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1907    3.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1245    4.3620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4940    4.0709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4308    5.1115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9984    6.4431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6288    6.7341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6920    5.6937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9322    7.4801    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2972    7.1898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7564    1.3879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9021    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8854    2.2080    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1602    1.6402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2893    2.4603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  6  8  1  0  0  0  0
  5  9  1  0  0  0  0
  3 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 10  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 13 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
>  <Mol_ID> (1,363)
2792

>  <Formula> (1,363)
C19H18ClN3O4

>  <MolWeight> (1,363)
387.81692

>  <Cat> (1,363)
S7458

>  <Name> (1,363)
VER-49009

>  <Synonyms> (1,363)
CCT0129397

>  <Target> (1,363)
HSP

>  <Form> (1,363)
Free Base

>  <CAS> (1,363)
940289-57-6

>  <URL> (1,363)
http://www.selleckchem.com/products/ver-49009.html

$$$$
GS-9973.cdx
csChFnd80/03062013462D

 31 36  0  0  0  0  0  0  0  0999 V2000
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4084    6.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0161    6.4157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4466    5.1368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8807    0.2674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7036    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.8807    2.5326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14  9  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 14  2  0  0  0  0
 11 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 18  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 22  1  0  0  0  0
  7 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31  7  1  0  0  0  0
M  END
>  <Mol_ID> (1,364)
2793

>  <Formula> (1,364)
C23H21N7O

>  <MolWeight> (1,364)
411.45914

>  <Cat> (1,364)
S7523

>  <Name> (1,364)
Entospletinib (GS-9973)

>  <Synonyms> (1,364)
N/A

>  <Target> (1,364)
Syk

>  <Form> (1,364)
Free Base

>  <CAS> (1,364)
1229208-44-9

>  <URL> (1,364)
http://www.selleckchem.com/products/gs-9973.html

$$$$
K-Ras(G12C) inhibitor 6.cdx
csChFnd80/03062013462D

 25 26  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    0.7000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 12  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <Mol_ID> (1,365)
2794

>  <Formula> (1,365)
C17H22Cl2N2O3S

>  <MolWeight> (1,365)
405.33918

>  <Cat> (1,365)
S7333

>  <Name> (1,365)
K-Ras(G12C) inhibitor 6

>  <Synonyms> (1,365)
N/A

>  <Target> (1,365)
Rho

>  <Form> (1,365)
Free Base

>  <CAS> (1,365)
No

>  <URL> (1,365)
http://www.selleckchem.com/products/k-ras-g12c-inhibitor-6.html

$$$$
DMH1.cdx
csChFnd80/03062013462D

 29 33  0  0  0  0  0  0  0  0999 V2000
    6.0496    5.8224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    4.4224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    3.7224    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.4224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    5.8224    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    6.5224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8059    3.9898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6288    5.1224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8059    6.2551    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.5200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2370    2.6630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3002    1.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7329    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1023    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0391    1.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6064    2.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4085    0.7493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3452    1.7897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9126    3.1212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5432    3.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    7.9200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    8.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    7.9200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    6.5200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    5.8200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    8.6176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082   10.0127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165   10.7103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.7103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  1 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 16  1  0  0  0  0
 10 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 10  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
M  END
>  <Mol_ID> (1,366)
2795

>  <Formula> (1,366)
C24H20N4O

>  <MolWeight> (1,366)
380.4418

>  <Cat> (1,366)
S7146

>  <Name> (1,366)
DMH1

>  <Synonyms> (1,366)
N/A

>  <Target> (1,366)
TGF-beta/Smad

>  <Form> (1,366)
Free Base

>  <CAS> (1,366)
1206711-16-1

>  <URL> (1,366)
http://www.selleckchem.com/products/dmh1.html

$$$$
LDN-212854.cdx
csChFnd80/03062013462D

 31 36  0  0  0  0  0  0  0  0999 V2000
    7.2578    5.8224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.4224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    3.7224    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    4.4224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    5.8224    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    6.5224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0141    3.9898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8370    5.1224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0141    6.2551    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    6.5200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4453    2.6630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5085    1.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9411    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3105    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2473    1.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8147    2.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6167    0.7493    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5535    1.7897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1209    3.1212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7514    3.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    7.9200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    8.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    7.9200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    6.5200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    5.8200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    8.6176    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165   10.0127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082   10.7103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.0127    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.6176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    7.9200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  1 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 16  1  0  0  0  0
 10 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 10  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 26  1  0  0  0  0
M  END
>  <Mol_ID> (1,367)
2796

>  <Formula> (1,367)
C25H22N6

>  <MolWeight> (1,367)
406.48238

>  <Cat> (1,367)
S7147

>  <Name> (1,367)
LDN-212854

>  <Synonyms> (1,367)
BMP Inhibitor III

>  <Target> (1,367)
TGF-beta/Smad

>  <Form> (1,367)
Free Base

>  <CAS> (1,367)
1432597-26-6

>  <URL> (1,367)
http://www.selleckchem.com/products/ldn-212854.html

$$$$
LB 42708.cdx
csChFnd80/03062013462D

 37 42  0  0  0  0  0  0  0  0999 V2000
    4.6640    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6640    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8764    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0888    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0888    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8764    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3013    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5137    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5137    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3013    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8764    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0090    5.0229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5764    6.3544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1764    6.3544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7438    5.0229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4123    4.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3719    5.5271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1212    3.2209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6630    6.8965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6226    7.8332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2911    7.4006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0404    5.0944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3993    7.4870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8299    8.7660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5299    9.9784    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5931   11.0188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3141   10.4494    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4604    9.0570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9222   10.1247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7451    8.9921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1757    7.7132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9986    6.5805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3909    6.7269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9603    8.0058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1374    9.1385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2138    5.5942    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 11  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 17  1  0  0  0  0
 13 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 25  2  0  0  0  0
 26 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 31  1  0  0  0  0
 34 37  1  0  0  0  0
M  END
>  <Mol_ID> (1,368)
2797

>  <Formula> (1,368)
C30H27BrN4O2

>  <MolWeight> (1,368)
555.46498

>  <Cat> (1,368)
S7467

>  <Name> (1,368)
LB42708

>  <Synonyms> (1,368)
N/A

>  <Target> (1,368)
Transferase

>  <Form> (1,368)
Free Base

>  <CAS> (1,368)
226929-39-1

>  <URL> (1,368)
http://www.selleckchem.com/products/lb42708.html

$$$$
CGP 57380.cdx
csChFnd80/03062013462D

 18 20  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1890    3.8641    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5584    4.1552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952    3.1148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9910    5.4867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8646    3.4059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3604    5.7777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2972    4.7373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6666    5.0284    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  8 12  1  0  0  0  0
  9 12  2  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
>  <Mol_ID> (1,369)
2798

>  <Formula> (1,369)
C11H9FN6

>  <MolWeight> (1,369)
244.2277632

>  <Cat> (1,369)
S7421

>  <Name> (1,369)
CGP 57380

>  <Synonyms> (1,369)
N/A

>  <Target> (1,369)
MNK

>  <Form> (1,369)
Free Base

>  <CAS> (1,369)
522629-08-9

>  <URL> (1,369)
http://www.selleckchem.com/products/cgp57380.html

$$$$
E-64c (Loxistatin Acid).cdx
csChFnd80/03062013462D

 22 22  0  0  0  0  0  0  0  0999 V2000
    3.8438    2.7995    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4259    2.7995    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1370    4.0237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0560    2.0997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2133    2.0994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2688    2.7998    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0560    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2133    0.7004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4810    2.0999    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4810    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6935    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6935    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2686    0.0001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6935    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9059    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9059    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4811    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1183    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3308    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5432    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3308    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  2  5  1  1  0  0  0
  2  3  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
 10  6  1  0  0  0  0
 10 11  1  1  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
M  END
>  <Mol_ID> (1,370)
2799

>  <Formula> (1,370)
C15H26N2O5

>  <MolWeight> (1,370)
314.37734

>  <Cat> (1,370)
S7392

>  <Name> (1,370)
Loxistatin Acid (E-64C)

>  <Synonyms> (1,370)
NSC 694279, EP 475

>  <Target> (1,370)
Cysteine Protease

>  <Form> (1,370)
Free Base

>  <CAS> (1,370)
76684-89-4

>  <URL> (1,370)
http://www.selleckchem.com/products/loxistatin-acid-e-64c.html

$$$$
Dimethyloxalylglycine (DMOG).cdx
csChFnd80/03062013462D

 12 11  0  0  0  0  0  0  0  0999 V2000
    1.2124    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  1  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  1  0  0  0  0
M  END
>  <Mol_ID> (1,371)
2800

>  <Formula> (1,371)
C6H9NO5

>  <MolWeight> (1,371)
175.13936

>  <Cat> (1,371)
S7483

>  <Name> (1,371)
DMOG

>  <Synonyms> (1,371)
Dimethyloxalylglycine

>  <Target> (1,371)
Hydroxylase

>  <Form> (1,371)
Free Base

>  <CAS> (1,371)
89464-63-1

>  <URL> (1,371)
http://www.selleckchem.com/products/dmog.html

$$$$
PU-H71.cdx
csChFnd80/03062013462D

 28 31  0  0  0  0  0  0  0  0999 V2000
    0.0000    7.3066    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.9066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.2066    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.9066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.3066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.0066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    5.4740    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    6.6066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    7.7393    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.4018    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9744    6.6066    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.6720    5.3984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1875    4.1472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2539    3.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6851    1.7835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7515    0.7467    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3869    1.0368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9558    2.3636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4534    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9720    4.1860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6720    2.9735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0720    2.9735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7720    4.1860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0720    5.3984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7695    6.6066    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    6.2393    1.6421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3720    0.8192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5046    1.6421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  6 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
  7 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 12 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 12  1  0  0  0  0
 24 25  1  0  0  0  0
 21 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 22  1  0  0  0  0
M  END
>  <Mol_ID> (1,372)
2802

>  <Formula> (1,372)
C18H21IN6O2S

>  <MolWeight> (1,372)
512.36781

>  <Cat> (1,372)
S8039

>  <Name> (1,372)
PU-H71

>  <Synonyms> (1,372)
NSC 750424

>  <Target> (1,372)
HSP 

>  <Form> (1,372)
Free Base

>  <CAS> (1,372)
873436-91-0

>  <URL> (1,372)
http://www.selleckchem.com/products/pu-h71.html

$$$$
NMS-E973.cdx
csChFnd80/03062013462D

 33 36  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.2124    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.7660    2.2306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7028    3.2710    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0028    4.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6334    4.1923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5722    5.7624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9646    5.9087    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7493    6.8950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5340    7.1877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9263    7.3340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4957    8.6130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6729    9.7456    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2805    9.5993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7111    8.3203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2423   11.0246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  2  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
 14 17  1  0  0  0  0
 10 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 10  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 27  1  0  0  0  0
 30 33  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
M  END
>  <Mol_ID> (1,373)
2803

>  <Formula> (1,373)
C22H22N4O7

>  <MolWeight> (1,373)
454.43268

>  <Cat> (1,373)
S7282

>  <Name> (1,373)
NMS-E973

>  <Synonyms> (1,373)
N/A

>  <Target> (1,373)
HSP

>  <Form> (1,373)
Free Base

>  <CAS> (1,373)
1253584-84-7

>  <URL> (1,373)
http://www.selleckchem.com/products/nms-e973.html

$$$$
C646.cdx
csChFnd80/03062013462D

 33 36  0  0  0  0  0  0  0  0999 V2000
    1.2082    8.9063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    7.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.8063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    7.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    8.9063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    9.6063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.8087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.8087    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.8413    5.4087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    7.5087    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.8413    9.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1203    9.0344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0571   10.0749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3571   11.2873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9877   10.9962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4446    9.9290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0120    8.6545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3120    7.4421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2488    6.4017    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5278    6.9711    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3814    8.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9245    7.2962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4182    9.2969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9587    5.0370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6273    4.6044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3362    3.2350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3766    2.2982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7081    2.7308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9991    4.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0865    0.9335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1233    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7597    0.5024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 12  2  0  0  0  0
 14 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 18  1  0  0  0  0
 19 23  2  0  0  0  0
 22 24  1  0  0  0  0
 20 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 25  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <Mol_ID> (1,374)
2805

>  <Formula> (1,374)
C24H19N3O6

>  <MolWeight> (1,374)
445.42416

>  <Cat> (1,374)
S7152

>  <Name> (1,374)
C646

>  <Synonyms> (1,374)
N/A

>  <Target> (1,374)
Histone Acetyltransferase

>  <Form> (1,374)
Free Base

>  <CAS> (1,374)
328968-36-1

>  <URL> (1,374)
http://www.selleckchem.com/products/c646.html

$$$$
UNC1215.cdx
csChFnd80/03062013462D

 39 44  0  0  0  0  0  0  0  0999 V2000
    8.2779    3.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4904    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7028    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7028    3.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4904    4.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4904    5.8834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    6.5834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    7.9834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    8.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    7.9834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    6.5834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    5.8834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9152    4.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1277    3.7834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1277    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3401    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5525    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5525    3.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3401    4.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7650    1.6834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9113    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2807    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9807    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0439    2.2528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9152    5.8834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    2.3834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    0.2834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    3.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    4.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    3.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    4.4834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    5.8757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    6.1668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    3.9140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  8  1  0  0  0  0
  5 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 15  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 21  1  0  0  0  0
 14 26  2  0  0  0  0
  2 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 28  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 35  1  0  0  0  0
M  END
>  <Mol_ID> (1,375)
2806

>  <Formula> (1,375)
C32H43N5O2

>  <MolWeight> (1,375)
529.71612

>  <Cat> (1,375)
S7088

>  <Name> (1,375)
UNC1215

>  <Synonyms> (1,375)
N/A

>  <Target> (1,375)
Epigenetic Reader Domain

>  <Form> (1,375)
Free Base

>  <CAS> (1,375)
1415800-43-9

>  <URL> (1,375)
http://www.selleckchem.com/products/nuc1215.html

$$$$
LM-3093 AZD9291.cdx
csChFnd80/03062013462D

 37 40  0  0  0  0  0  0  0  0999 V2000
    2.2264    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2264    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4388    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6513    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6513    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4388    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4388    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8637    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0761    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5714    7.1229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1388    8.4544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7388    8.4544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3062    7.1229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8020    9.4948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4326    9.2037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.8722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    6.8318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2886    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5010    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5010    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2886    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0761    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2886    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2886    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0761    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7134    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9259    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7134    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9259    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1383    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1383    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0761    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0761    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8637    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2886    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3465    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9589    9.5831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  7  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 13  1  0  0  0  0
  9 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22  9  1  0  0  0  0
 21 23  1  0  0  0  0
 18 24  1  0  0  0  0
 24 25  1  0  0  0  0
 20 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 23 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
 33 35  2  0  0  0  0
 30 36  1  0  0  0  0
 11 37  1  0  0  0  0
M  END
>  <Mol_ID> (1,376)
2807

>  <Formula> (1,376)
C28H33N7O2

>  <MolWeight> (1,376)
499.60732

>  <Cat> (1,376)
S7297

>  <Name> (1,376)
AZD9291

>  <Synonyms> (1,376)
N/A

>  <Target> (1,376)
EGFR

>  <Form> (1,376)
Free Base

>  <CAS> (1,376)
1421373-65-0

>  <URL> (1,376)
http://www.selleckchem.com/products/azd9291.html

$$$$
LM-3282 MPI-0479605.cdx
csChFnd80/03062013462D

 30 34  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2434    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0663    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2434    2.5326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  5  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
 12 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 14 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 20  1  0  0  0  0
  7 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30  7  1  0  0  0  0
M  END
>  <Mol_ID> (1,377)
2808

>  <Formula> (1,377)
C22H29N7O

>  <MolWeight> (1,377)
407.51196

>  <Cat> (1,377)
S7488

>  <Name> (1,377)
MPI-0479605

>  <Synonyms> (1,377)
N/A

>  <Target> (1,377)
Kinesin

>  <Form> (1,377)
Free Base

>  <CAS> (1,377)
1246529-32-7

>  <URL> (1,377)
http://www.selleckchem.com/products/mpi-0479605.html

$$$$
CCT007093.cdx
csChFnd80/03062013462D

 18 20  0  0  0  0  0  0  0  0999 V2000
    4.4331    2.4642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8657    1.1327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2657    1.1327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6983    2.4642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5657    3.2871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5657    4.6822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1062    2.8953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    1.9618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0252    2.8953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0620    1.9618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.2528    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    0.5694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9156    0.5694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1946    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1314    1.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4314    2.2528    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  5  6  2  0  0  0  0
  1  7  2  0  0  0  0
  7  8  1  0  0  0  0
  4  9  2  0  0  0  0
  9 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14  8  2  0  0  0  0
 10 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 10  1  0  0  0  0
M  END
>  <Mol_ID> (1,378)
2809

>  <Formula> (1,378)
C15H12OS2

>  <MolWeight> (1,378)
272.38518

>  <Cat> (1,378)
S7485

>  <Name> (1,378)
CCT007093

>  <Synonyms> (1,378)
N/A

>  <Target> (1,378)
Others

>  <Form> (1,378)
Free Base

>  <CAS> (1,378)
176957-55-4

>  <URL> (1,378)
http://www.selleckchem.com/products/cct007093.html

$$$$
GNF-5.cdx
csChFnd80/03062013462D

 30 32  0  0  0  0  0  0  0  0999 V2000
    4.1891    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8877    2.4225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2835    2.4225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9931    3.6515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2879    4.8729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8816    4.8729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1753    3.6496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8891    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7945    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4837    4.8855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0849    4.8855    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3725    3.6515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0643    2.4532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4875    2.4532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1945    3.6778    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1759    1.2609    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5888    1.2609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2859    0.0535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6919    0.0535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3940    1.2695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6924    2.4845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2899    2.4845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7903    1.2695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.4892    2.4800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6991    1.7815    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.2789    3.1788    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.1879    3.6901    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0965    2.4214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6985    2.4214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  2  7  2  0  0  0  0
  1  8  2  0  0  0  0
  1  9  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 10 15  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 17 22  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 20 23  1  0  0  0  0
 16 17  1  0  0  0  0
 14 16  1  0  0  0  0
  4 12  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
  9 28  1  0  0  0  0
M  END
>  <Mol_ID> (1,379)
2811

>  <Formula> (1,379)
C20H17F3N4O3

>  <MolWeight> (1,379)
418.3691896

>  <Cat> (1,379)
S7526

>  <Name> (1,379)
GNF-5

>  <Synonyms> (1,379)
N/A

>  <Target> (1,379)
Bcr-Abl

>  <Form> (1,379)
Free Base

>  <CAS> (1,379)
778277-15-9

>  <URL> (1,379)
http://www.selleckchem.com/products/gnf-5.html

$$$$
LM-3086.cdx
csChFnd80/03062013462D

 20 22  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  7 11  2  0  0  0  0
 10 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 10  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
M  END
>  <Mol_ID> (1,380)
2813

>  <Formula> (1,380)
C17H12N2O

>  <MolWeight> (1,380)
260.28998

>  <Cat> (1,380)
S7289

>  <Name> (1,380)
PFK15

>  <Synonyms> (1,380)
PFK-015

>  <Target> (1,380)
Others

>  <Form> (1,380)
Free Base

>  <CAS> (1,380)
4382-63-2

>  <URL> (1,380)
http://www.selleckchem.com/products/pfk15.html

$$$$
HS-173.cdx
csChFnd80/03062013462D

 30 33  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8263    3.8641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8363    4.8541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1957    4.1552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6283    5.4867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9977    5.7777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7249    8.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1249    5.7876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8503    7.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8508    9.7982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  4  9  1  0  0  0  0
 10 11  2  0  0  0  0
 12 13  1  0  0  0  0
 14  9  2  0  0  0  0
 12 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 13  1  0  0  0  0
 17 18  1  0  0  0  0
 12 11  1  0  0  0  0
  9 10  1  0  0  0  0
 14 13  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
  8 23  2  0  0  0  0
  8 24  2  0  0  0  0
  8 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 25  1  0  0  0  0
M  END
>  <Mol_ID> (1,381)
2814

>  <Formula> (1,381)
C21H18N4O4S

>  <MolWeight> (1,381)
422.45702

>  <Cat> (1,381)
S7356

>  <Name> (1,381)
HS-173

>  <Synonyms> (1,381)
N/A

>  <Target> (1,381)
PI3K

>  <Form> (1,381)
Free Base

>  <CAS> (1,381)
1276110-06-5

>  <URL> (1,381)
http://www.selleckchem.com/products/hs-173.html

$$$$
GSK923295.cdx
csChFnd80/03062013462D

 42 45  0  0  0  0  0  0  0  0999 V2000
    7.6858    2.4625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2858    2.4592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5861    3.6711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1824    3.6711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4795    2.4536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1792    1.2416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5867    1.2416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3887    1.2517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3830    3.6765    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.4536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3889    1.2220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0944    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7830    3.6798    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.4801    4.8939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4858    2.4691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8857    2.4724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6010    1.2401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9769    1.2433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6642    2.4403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9712    3.6341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5907    3.6309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2150    3.1896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4481    3.9054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6657    3.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6690    1.7930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4519    1.0864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2354    1.7849    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.8775    3.5944    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.0717    2.4436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9074    1.3353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4448    5.2929    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.2336    5.9884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6585    5.9974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7772    6.1047    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4744    7.3188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5715    8.5362    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8744    7.3221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7715    8.5296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9715    8.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8687    9.7470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4892    4.8717    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  2  7  2  0  0  0  0
  1  8  2  0  0  0  0
  1  9  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 10 11  1  0  0  0  0
  5 10  1  0  0  0  0
 14 15  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 17 22  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 23 28  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 28 31  1  0  0  0  0
 23 29  2  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  6  0  0  0
 24 32  1  0  0  0  0
 20 30  1  0  0  0  0
 16 17  1  0  0  0  0
 14 16  1  6  0  0  0
 37 38  1  0  0  0  0
 36 38  1  0  0  0  0
 36 39  2  0  0  0  0
 37 40  1  0  0  0  0
 37 41  1  0  0  0  0
 35 36  1  0  0  0  0
 15 35  1  0  0  0  0
  9 14  1  0  0  0  0
  4 42  1  0  0  0  0
M  END
>  <Mol_ID> (1,382)
2815

>  <Formula> (1,382)
C32H38ClN5O4

>  <MolWeight> (1,382)
592.12822

>  <Cat> (1,382)
S7090

>  <Name> (1,382)
GSK923295

>  <Synonyms> (1,382)
N/A

>  <Target> (1,382)
Kinesin

>  <Form> (1,382)
Free Base

>  <CAS> (1,382)
1088965-37-0

>  <URL> (1,382)
http://www.selleckchem.com/products/gsk923295.html

$$$$
LM-3134 CH5138303.cdx
csChFnd80/03062013462D

 28 31  0  0  0  0  0  0  0  0999 V2000
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.2000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
  3 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16  4  1  0  0  0  0
  2 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 13  1  0  0  0  0
  6 20  1  0  0  0  0
 11 21  1  0  0  0  0
  9 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
M  END
>  <Mol_ID> (1,383)
2817

>  <Formula> (1,383)
C19H18ClN5O2S

>  <MolWeight> (1,383)
415.89652

>  <Cat> (1,383)
S7340

>  <Name> (1,383)
CH5138303

>  <Synonyms> (1,383)
N/A

>  <Target> (1,383)
HSP (e.g. HSP90)

>  <Form> (1,383)
Free Base

>  <CAS> (1,383)
959763-06-5

>  <URL> (1,383)
http://www.selleckchem.com/products/ch5138303.html

$$$$
WIKI4.cdx
csChFnd80/03062013462D

 38 43  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.7797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.3797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.6797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.3797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.7797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.4797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.6797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.3797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.7797    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.4797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.2797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.5797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.2797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.8797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.6797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.4797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.7797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    6.4797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.7797    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.4797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1909    5.9102    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1277    6.9507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4277    8.1631    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0583    7.8720    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5200    6.8043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4820    4.5408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4416    3.6041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7326    2.2347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0641    1.8020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1045    2.7388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8134    4.1082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3552    0.4326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6867    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0894    5.5254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4818    5.3790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3047    6.5116    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.7352    7.7906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3429    7.9369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  3 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13  7  2  0  0  0  0
 10 14  2  0  0  0  0
  8 15  2  0  0  0  0
  9 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 20  2  0  0  0  0
 22 25  1  0  0  0  0
 21 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 26  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 25 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 25  1  0  0  0  0
M  END
>  <Mol_ID> (1,384)
2819

>  <Formula> (1,384)
C29H23N5O3S

>  <MolWeight> (1,384)
521.58962

>  <Cat> (1,384)
S7490

>  <Name> (1,384)
WIKI4

>  <Synonyms> (1,384)
N/A

>  <Target> (1,384)
Wnt/beta-catenin

>  <Form> (1,384)
Free Base

>  <CAS> (1,384)
838818-26-1

>  <URL> (1,384)
http://www.selleckchem.com/products/wiki4.html

$$$$
YH239-EE.cdx
csChFnd80/03062013462D

 34 36  0  0  0  0  0  0  0  0999 V2000
    7.2746    7.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.8704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.1704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.8704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.9704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.9704    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.1704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.8704    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.1704    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8497    7.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.9704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.8704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.7704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.1704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.2704    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.9704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.3704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.6704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9373    2.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8741    1.5175    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1531    2.0870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0067    3.4793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4320    1.5175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5646    2.3404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4183    3.7328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1393    4.3022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5450    2.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9755    1.1326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7221    3.5442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7984    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1984    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8436    1.7710    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 14 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 14  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 24  1  0  0  0  0
 21 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 26 34  1  0  0  0  0
M  END
>  <Mol_ID> (1,385)
2821

>  <Formula> (1,385)
C25H27Cl2N3O4

>  <MolWeight> (1,385)
504.40558

>  <Cat> (1,385)
S7489

>  <Name> (1,385)
YH239-EE

>  <Synonyms> (1,385)
N/A

>  <Target> (1,385)
Mdm2

>  <Form> (1,385)
Free Base

>  <CAS> (1,385)
1364488-67-4

>  <URL> (1,385)
http://www.selleckchem.com/products/yh239-ee.html

$$$$
ML323.cdx
csChFnd80/03062013462D

 29 32  0  0  0  0  0  0  0  0999 V2000
   13.1277    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3401    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5525    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5525    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3401    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1277    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9152    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3401    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1277    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5525    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7028    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4904    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4904    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7028    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9152    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    6.2923    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    6.5834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    4.3306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  7 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15  7  1  0  0  0  0
 13 16  1  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 19  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 25  1  0  0  0  0
M  END
>  <Mol_ID> (1,386)
2823

>  <Formula> (1,386)
C23H24N6

>  <MolWeight> (1,386)
384.47686

>  <Cat> (1,386)
S7529

>  <Name> (1,386)
ML323

>  <Synonyms> (1,386)
N/A

>  <Target> (1,386)
DUB

>  <Form> (1,386)
Free Base

>  <CAS> (1,386)
1572414-83-5

>  <URL> (1,386)
http://www.selleckchem.com/products/ml323.html

$$$$
IOX1.cdx
csChFnd80/03062013462D

 14 15  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
 10 11  1  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
M  END
>  <Mol_ID> (1,387)
2824

>  <Formula> (1,387)
C10H7NO3

>  <MolWeight> (1,387)
189.16748

>  <Cat> (1,387)
S7234

>  <Name> (1,387)
IOX1

>  <Synonyms> (1,387)
N/A

>  <Target> (1,387)
Histone demethylases

>  <Form> (1,387)
Free Base

>  <CAS> (1,387)
5852-78-8

>  <URL> (1,387)
http://www.selleckchem.com/products/iox1.html

$$$$
SC75741.cdx
csChFnd80/03062013462D

 40 46  0  0  0  0  0  0  0  0999 V2000
    3.6906    6.5964    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5579    7.4193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2790    6.8498    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326    5.4575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2652    4.6346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5442    5.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.6346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4326    3.3031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8326    3.3031    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.6768    4.3811    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5305    2.9888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6631    2.1659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9421    2.7353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0884    4.1277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9558    4.9506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0747    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0747    0.5124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.4062    0.0798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2291    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4062    2.3451    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6291    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3291    2.4249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3291    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7291    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5520    1.2922    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.8835    1.7249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8835    3.1249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5520    3.5575    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.0959    1.0249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3083    1.7249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3083    3.1249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0959    3.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5208    3.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5208    5.2249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7332    3.1249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7332    5.9249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7332    7.3249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5208    8.0249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3083    7.3249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3083    5.9249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 10  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 16  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 24  1  0  0  0  0
 26 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 27  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 34 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 34  1  0  0  0  0
M  END
>  <Mol_ID> (1,388)
2825

>  <Formula> (1,388)
C29H23N7O2S2

>  <MolWeight> (1,388)
565.66862

>  <Cat> (1,388)
S7273

>  <Name> (1,388)
SC75741

>  <Synonyms> (1,388)
N/A

>  <Target> (1,388)
NF-¦ÊB

>  <Form> (1,388)
Free Base

>  <CAS> (1,388)
913822-46-5

>  <URL> (1,388)
http://www.selleckchem.com/products/sc75741.html

$$$$
VER-50589.cdx
csChFnd80/03062013462D

 27 29  0  0  0  0  0  0  0  0999 V2000
    4.9882    0.5361    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9781    1.5260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3426    2.7734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9598    2.5544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7408    1.1717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9781    4.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9698    3.5444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3609    1.3070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2420    2.3950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6247    2.1760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5058    3.2640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8626    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3322    4.8967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3422    5.8866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9900    5.5243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6276    4.1720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6176    3.1820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3762    4.0941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0118    5.3415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2493    6.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8512    6.4424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2157    5.1950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8849    7.7631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2830    7.8363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7046    7.2389    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.5142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2552    1.8297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  8 12  2  0  0  0  0
  7 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17  7  1  0  0  0  0
  6 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22  6  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 17 27  1  0  0  0  0
M  END
>  <Mol_ID> (1,389)
2826

>  <Formula> (1,389)
C19H17ClN2O5

>  <MolWeight> (1,389)
388.80168

>  <Cat> (1,389)
S7459

>  <Name> (1,389)
VER-50589

>  <Synonyms> (1,389)
N/A

>  <Target> (1,389)
HSP (e.g. HSP90)

>  <Form> (1,389)
Free Base

>  <CAS> (1,389)
747413-08-7

>  <URL> (1,389)
http://www.selleckchem.com/products/ver-50589.html

$$$$
AZD9668.cdx
csChFnd80/03062013462D

 37 40  0  0  0  0  0  0  0  0999 V2000
    3.4282    4.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    3.0330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    2.3330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    3.0330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    4.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    5.1330    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    6.5330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    2.3330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    3.0330    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4904    2.3330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7028    3.0330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    2.3330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9369    2.9027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.8620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7008    0.6473    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0697    0.9372    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1097    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    7.2330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    8.6330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    9.3330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    8.6330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    7.2330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    9.3330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9157   10.5454    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.5157    8.1206    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0033   10.0330    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    5.1330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    0.9330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9182    2.3323    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1277    3.0330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1279    4.4326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9152    5.1330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7028    4.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3403    5.1326    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.5527    5.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6405    6.3447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0405    3.9198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  2 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 12  1  0  0  0  0
 16 17  1  0  0  0  0
  7 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22  7  1  0  0  0  0
 21 23  1  0  0  0  0
  5 27  2  0  0  0  0
  8 28  2  0  0  0  0
 11 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 11  1  0  0  0  0
 31 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
 34 37  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
M  END
>  <Mol_ID> (1,390)
2827

>  <Formula> (1,390)
C24H20F3N5O4S

>  <MolWeight> (1,390)
531.5069096

>  <Cat> (1,390)
S7218

>  <Name> (1,390)
Alvelestat (AZD9668£©

>  <Synonyms> (1,390)
N/A

>  <Target> (1,390)
Serine Protease

>  <Form> (1,390)
Free Base

>  <CAS> (1,390)
848141-11-7

>  <URL> (1,390)
http://www.selleckchem.com/products/avelestat-azd9668.html

$$$$
Darapladib.cdx
csChFnd80/03062013462D

 47 51  0  0  0  0  0  0  0  0999 V2000
    4.8507    7.5114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8528    6.1118    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0628    5.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2790    6.1121    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2758    7.5118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0634    8.2118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0628    4.0118    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    3.3115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    4.0117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.0118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.3118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.1118    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.3162    8.4486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7468    9.7275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3545    9.5812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6383    8.2114    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4914    5.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7042    6.1123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9165    5.4124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1290    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9165    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1289    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1289    1.9124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3414    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9165    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5538    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7041    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7042    7.5124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3414    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3414    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5538    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7662    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7662    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5538    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9787    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9787    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1911    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4035    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4035    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1911    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6160    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8284    0.5124    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   19.9160    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   21.3160    2.4249    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 12 15  1  0  0  0  0
  5 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18  6  1  0  0  0  0
  1 19  2  0  0  0  0
  4 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 21 31  2  0  0  0  0
 23 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 32  1  0  0  0  0
 35 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 38  1  0  0  0  0
 41 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 44 47  1  0  0  0  0
M  END
>  <Mol_ID> (1,391)
2828

>  <Formula> (1,391)
C36H38F4N4O2S

>  <MolWeight> (1,391)
666.7711328

>  <Cat> (1,391)
S7520

>  <Name> (1,391)
Darapladib (SB-480848)

>  <Synonyms> (1,391)
N/A

>  <Target> (1,391)
Phospholipase (e.g. PLA)

>  <Form> (1,391)
Free Base

>  <CAS> (1,391)
356057-34-6

>  <URL> (1,391)
http://www.selleckchem.com/products/darapladib-sb-480848.html

$$$$
PF-543 .cdx
csChFnd80/03062013462D

 33 36  0  0  0  0  0  0  0  0999 V2000
    0.0000   10.6126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.2126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.5126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.2126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   10.6126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   11.3126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   11.3126    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.3373   10.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7373   10.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4373    8.8877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8373    8.8877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5373   10.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8373   11.3126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4373   11.3126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5373   12.5250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5373    7.6753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9373    7.6753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6373    6.4628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9373    5.2504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6373    4.0380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0373    4.0380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7373    5.2504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0373    6.4628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7373    2.8255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1373    2.8255    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.9581    1.6935    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.2900    2.1265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2900    3.5265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9585    3.9591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5245    0.3623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1722    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9373   12.5250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   12.0126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 13 15  1  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 18  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 25  1  0  0  0  0
 26 30  1  6  0  0  0
 30 31  1  0  0  0  0
  7 32  2  0  0  0  0
  7 33  2  0  0  0  0
M  END
>  <Mol_ID> (1,392)
2830

>  <Formula> (1,392)
C27H31NO4S

>  <MolWeight> (1,392)
465.60434

>  <Cat> (1,392)
S7177

>  <Name> (1,392)
PF-543

>  <Synonyms> (1,392)
N/A

>  <Target> (1,392)
S1P Receptor

>  <Form> (1,392)
Free Base

>  <CAS> (1,392)
1415562-82-1

>  <URL> (1,392)
http://www.selleckchem.com/products/pf-543.html

$$$$
AZD1208.cdx
csChFnd80/03062013462D

 27 30  0  0  0  0  0  0  0  0999 V2000
    3.6081    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6081    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8205    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0329    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0329    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8205    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2454    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2454    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4578    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6703    4.9000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6703    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4578    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2454    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8827    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2454    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4578    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6703    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6703    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4578    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8205    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6081    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4617    8.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0923    8.6834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3923    7.4710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    6.4306    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5021    9.3291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.3246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  8  1  0  0  0  0
 10 14  1  1  0  0  0
  7 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19  7  1  0  0  0  0
  6 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 21  1  0  0  0  0
 22 26  2  0  0  0  0
 24 27  2  0  0  0  0
M  END
>  <Mol_ID> (1,393)
2831

>  <Formula> (1,393)
C21H21N3O2S

>  <MolWeight> (1,393)
379.47534

>  <Cat> (1,393)
S7104

>  <Name> (1,393)
AZD1208

>  <Synonyms> (1,393)
N/A

>  <Target> (1,393)
Pim

>  <Form> (1,393)
Free Base

>  <CAS> (1,393)
1204144-28-4

>  <URL> (1,393)
http://www.selleckchem.com/products/azd-1208.html

$$$$
INH1.cdx
csChFnd80/03062013462D

 22 24  0  0  0  0  0  0  0  0999 V2000
   10.2099    1.1007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9975    0.4007    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7851    1.1007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6387    2.4930    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.2693    2.7841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5693    1.5716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5061    0.5312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1770    1.4253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3541    2.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9618    2.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3923    1.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2152    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6076    0.1463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9235    3.8369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.9863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2099    2.5007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4224    0.4007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4224    3.2007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4224    4.6007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2099    5.3007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9975    4.6007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9975    3.2007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  3  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  8  1  0  0  0  0
  9 14  1  0  0  0  0
 11 15  1  0  0  0  0
  1 16  1  0  0  0  0
  1 17  2  0  0  0  0
 16 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 16  1  0  0  0  0
M  END
>  <Mol_ID> (1,394)
2832

>  <Formula> (1,394)
C18H16N2OS

>  <MolWeight> (1,394)
308.39744

>  <Cat> (1,394)
S7493

>  <Name> (1,394)
INH1

>  <Synonyms> (1,394)
N/A

>  <Target> (1,394)
Microtubule Associated

>  <Form> (1,394)
Free Base

>  <CAS> (1,394)
313553-47-8

>  <URL> (1,394)
http://www.selleckchem.com/products/inh1.html

$$$$
PTC-209 HBr.cdx
csChFnd80/03062013462D

 27 29  0  0  0  0  0  0  0  0999 V2000
    2.4220    4.7044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4125    3.3012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6174    2.5946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8355    3.2847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8469    4.6847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6363    5.3946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0593    5.3847    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.2096    5.4044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6174    1.1946    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    6.0479    2.5847    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2575    3.2831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5441    2.7006    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4794    3.7390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7853    4.9549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4153    4.6650    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.8712    3.5880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5679    2.3710    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9378    2.6603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0921    4.0514    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8112    4.6255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1308    1.0433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0644    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4347    0.2869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8735    1.6136    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.7061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5239    5.9957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5020    2.8100    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  1  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 11  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 16  2  0  0  0  0
 17 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 18  1  0  0  0  0
  8 25  1  0  0  0  0
 20 26  1  0  0  0  0
M  END
>  <Mol_ID> (1,395)
2833

>  <Formula> (1,395)
C17H14Br3N5OS

>  <MolWeight> (1,395)
576.10296

>  <Cat> (1,395)
S7539

>  <Name> (1,395)
PTC-209 HBr

>  <Synonyms> (1,395)
N/A

>  <Target> (1,395)
Others

>  <Form> (1,395)
Free Base

>  <CAS> (1,395)
1217022-63-3

>  <URL> (1,395)
http://www.selleckchem.com/products/ptc-209-hbr.html

$$$$
CX-6258 HCl .cdx
csChFnd80/03062013462D

 34 37  0  0  0  0  0  0  0  0999 V2000
    5.5195    3.2964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5195    1.8964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7320    1.1964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9444    1.8964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9444    3.2964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7320    3.9964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3071    3.9964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0947    3.2964    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9379    4.0850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6001    3.6724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0886    2.3692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7886    1.1567    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1730    0.9481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1993    1.9003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3071    5.3964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1568    3.9964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4358    3.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3726    4.4674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6726    5.6798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3032    5.3887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2420    6.9588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4191    8.0914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8517    9.4229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7191   10.2458    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5865    9.4229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0191    8.0914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2171    9.7140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2803    8.6736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7129    7.3421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0823    7.0510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7761    6.3017    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   12.1832    9.8555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9013    1.2195    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14  8  1  0  0  0  0
  7 15  2  0  0  0  0
 12 16  1  0  0  0  0
  5 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 17  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 23  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 27  1  0  0  0  0
 30 32  1  0  0  0  0
 24 33  2  0  0  0  0
M  END
>  <Mol_ID> (1,396)
2834

>  <Formula> (1,396)
C26H25Cl2N3O3

>  <MolWeight> (1,396)
498.401

>  <Cat> (1,396)
S7041

>  <Name> (1,396)
CX-6258 HCl

>  <Synonyms> (1,396)
N/A

>  <Target> (1,396)
Pim

>  <Form> (1,396)
Hydrochloride

>  <CAS> (1,396)
1353859-00-3

>  <URL> (1,396)
http://www.selleckchem.com/products/CX-6258.html

$$$$
EHT 1864.cdx
csChFnd80/03062013462D

 37 38  0  0  0  0  0  0  0  0999 V2000
   21.7710    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.7689    0.7004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9815    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1940    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1940    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9815    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4064    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5564    0.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3436    0.7006    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.3432    2.1008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1306    2.8008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9226    2.1008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9181    0.7008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1306    0.0008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4064    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.6188    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8313    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0437    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.2561    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.2561    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0437    4.9000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   29.0437    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.2561    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.2561    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0441    9.0951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.8313    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8313    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6188    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4064    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4064    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6188    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1940    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4940    7.8876    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   22.9815    9.8000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   24.8940   10.3124    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.7222   19.7421    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   19.7421    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  2  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14  9  1  0  0  0  0
  5 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 22  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 27  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
M  END
>  <Mol_ID> (1,397)
2835

>  <Formula> (1,397)
C25H29Cl2F3N2O4S

>  <MolWeight> (1,397)
581.4749696

>  <Cat> (1,397)
S7482

>  <Name> (1,397)
EHT 1864 2HCl

>  <Synonyms> (1,397)
N/A

>  <Target> (1,397)
Rho

>  <Form> (1,397)
Dihydrochloride

>  <CAS> (1,397)
754240-09-0

>  <URL> (1,397)
http://www.selleckchem.com/products/eht-1864.html

$$$$
EMD 1214063.cdx
csChFnd80/03062013462D

 37 41  0  0  0  0  0  0  0  0999 V2000
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0363    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.0363    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2487    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  8  1  0  0  0  0
 10 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 17 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 21  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 29  1  0  0  0  0
 32 35  1  0  0  0  0
 11 36  2  0  0  0  0
  7 37  3  0  0  0  0
M  END
>  <Mol_ID> (1,398)
2836

>  <Formula> (1,398)
C29H28N6O2

>  <MolWeight> (1,398)
492.57162

>  <Cat> (1,398)
S7067

>  <Name> (1,398)
Tepotinib (EMD 1214063)

>  <Synonyms> (1,398)
N/A

>  <Target> (1,398)
c-Met

>  <Form> (1,398)
Free Base

>  <CAS> (1,398)
1100598-32-0

>  <URL> (1,398)
http://www.selleckchem.com/products/emd-1214063.html

$$$$
LDC000067.cdx
csChFnd80/03062013462D

 26 28  0  0  0  0  0  0  0  0999 V2000
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
 13 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
  8 25  2  0  0  0  0
  8 26  2  0  0  0  0
M  END
>  <Mol_ID> (1,399)
2837

>  <Formula> (1,399)
C18H18N4O3S

>  <MolWeight> (1,399)
370.42552

>  <Cat> (1,399)
S7461

>  <Name> (1,399)
LDC000067

>  <Synonyms> (1,399)
LDC067

>  <Target> (1,399)
CDK

>  <Form> (1,399)
Free Base

>  <CAS> (1,399)
1073485-20-7

>  <URL> (1,399)
http://www.selleckchem.com/products/ldc000067.html

$$$$
XMD8-92.cdx
csChFnd80/03062013462D

 35 39  0  0  0  0  0  0  0  0999 V2000
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    9.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870   11.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   11.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5816    9.6271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9465    9.9386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5539   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9465   12.4614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5816   12.7729    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2701   14.1378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2701    8.2622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8194   13.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7352    8.7819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1312    8.8865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7387   10.1479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9500   11.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  3  8  1  0  0  0  0
  7  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  7  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 11 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 18  1  0  0  0  0
 20 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 21  1  0  0  0  0
 28 29  1  0  0  0  0
 24 30  1  0  0  0  0
 27 31  2  0  0  0  0
 25 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 26  1  0  0  0  0
M  END
>  <Mol_ID> (1,400)
2839

>  <Formula> (1,400)
C26H30N6O3

>  <MolWeight> (1,400)
474.5548

>  <Cat> (1,400)
S7525

>  <Name> (1,400)
XMD8-92

>  <Synonyms> (1,400)
N/A

>  <Target> (1,400)
ERK

>  <Form> (1,400)
Free Base

>  <CAS> (1,400)
1234480-50-2

>  <URL> (1,400)
http://www.selleckchem.com/products/xmd8-92.html

$$$$
IWP-2.cdx
csChFnd80/03062013462D

 31 35  0  0  0  0  0  0  0  0999 V2000
    2.1544    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    4.6326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    2.3674    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    4.9000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4290    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6414    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9204    4.3306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.8572    5.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1572    6.5834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7878    6.2923    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.2572    5.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9572    6.5834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2572    7.7958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8572    7.7958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9572    9.0083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  2  1  0  0  0  0
  3 10  2  0  0  0  0
  5 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  4 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 13 21  2  0  0  0  0
 14 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 22  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 25  1  0  0  0  0
 29 31  1  0  0  0  0
M  END
>  <Mol_ID> (1,401)
2841

>  <Formula> (1,401)
C22H18N4O2S3

>  <MolWeight> (1,401)
466.59892

>  <Cat> (1,401)
S7085

>  <Name> (1,401)
IWP-2

>  <Synonyms> (1,401)
N/A

>  <Target> (1,401)
Wnt/beta-catenin

>  <Form> (1,401)
Free Base

>  <CAS> (1,401)
686770-61-6

>  <URL> (1,401)
http://www.selleckchem.com/products/iwp-2.html

$$$$
INH6.cdx
csChFnd80/03062013462D

 23 25  0  0  0  0  0  0  0  0999 V2000
    1.1326    5.5936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9863    4.2012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1189    3.3783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3979    3.9478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5442    5.3401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4116    6.1630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5305    3.1249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8232    5.9095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9726    1.9860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.4165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5305    1.7249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8620    1.2922    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.6849    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8620    3.5575    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0849    2.4249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7849    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1849    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0849    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8849    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2849    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9849    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2849    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8849    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  3  9  1  0  0  0  0
  1 10  1  0  0  0  0
  7 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  7  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 17  1  0  0  0  0
M  END
>  <Mol_ID> (1,402)
2842

>  <Formula> (1,402)
C19H18N2OS

>  <MolWeight> (1,402)
322.42402

>  <Cat> (1,402)
S7494

>  <Name> (1,402)
INH6

>  <Synonyms> (1,402)
N/A

>  <Target> (1,402)
Microtubule Associated

>  <Form> (1,402)
Free Base

>  <CAS> (1,402)
1001753-24-7

>  <URL> (1,402)
http://www.selleckchem.com/products/inh6.html

$$$$
PI-1840.cdx
csChFnd80/03062013462D

 29 31  0  0  0  0  0  0  0  0999 V2000
    3.6373    5.5203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.1203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.4203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.1203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.5203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.2203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.2203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.5203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.2203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    5.5203    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.2203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    5.5203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.6203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.1203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.4203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    3.4203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4831    4.1280    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.8525    3.8369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5525    5.0493    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.6158    6.0897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4220    2.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5991    1.4253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1685    0.1463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5608    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3837    1.1326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.8143    2.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 12 16  2  0  0  0  0
 13 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 15 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 15  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 24  1  0  0  0  0
M  END
>  <Mol_ID> (1,403)
2844

>  <Formula> (1,403)
C22H26N4O3

>  <MolWeight> (1,403)
394.46684

>  <Cat> (1,403)
S7462

>  <Name> (1,403)
PI-1840

>  <Synonyms> (1,403)
N/A

>  <Target> (1,403)
Proteasome

>  <Form> (1,403)
Free Base

>  <CAS> (1,403)
1401223-22-0

>  <URL> (1,403)
http://www.selleckchem.com/products/pi-1840.html

$$$$
MALT1 inhibitor.cdx
csChFnd80/03062013462D

 29 31  0  0  0  0  0  0  0  0999 V2000
    5.9558    3.1249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9558    1.7249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2873    1.2922    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1102    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2873    3.5575    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5102    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7199    4.8890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8232    0.9020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5442    1.4714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4116    0.6485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326    1.2179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.3950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0893    5.1801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5219    6.5115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5851    7.5519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2157    7.2609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7831    5.9294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0178    8.8834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0810    9.9238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2102    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6102    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3102    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6102    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2102    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7102    2.4249    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   12.3102    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.5136   11.2553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7116    9.6327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7748   10.6731    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  7 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17  7  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
  6 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24  6  1  0  0  0  0
 22 25  1  0  0  0  0
 21 26  1  0  0  0  0
 19 27  2  0  0  0  0
 19 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
>  <Mol_ID> (1,404)
2847

>  <Formula> (1,404)
C19H17Cl3N4O3

>  <MolWeight> (1,404)
455.72228

>  <Cat> (1,404)
S7429

>  <Name> (1,404)
MI-2 (MALT1 inhibitor)

>  <Synonyms> (1,404)
N/A

>  <Target> (1,404)
MALT

>  <Form> (1,404)
Free Base

>  <CAS> (1,404)
1047953-91-2

>  <URL> (1,404)
http://www.selleckchem.com/products/mi-2-malt1-inhibitor.html

$$$$
TAPI-1.cdx
csChFnd80/03062013462D

 36 37  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4871    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    5.6000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4871    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 12 20  1  6  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 13 23  2  0  0  0  0
 15 24  1  6  0  0  0
 16 25  2  0  0  0  0
 19 26  1  0  0  0  0
 21 27  2  0  0  0  0
 22 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 22 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 33 36  2  0  0  0  0
M  END
>  <Mol_ID> (1,405)
2848

>  <Formula> (1,405)
C26H37N5O5

>  <MolWeight> (1,405)
499.60248

>  <Cat> (1,405)
S7434

>  <Name> (1,405)
TAPI-1

>  <Synonyms> (1,405)
N/A

>  <Target> (1,405)
Others

>  <Form> (1,405)
Free Base

>  <CAS> (1,405)
171235-71-5

>  <URL> (1,405)
http://www.selleckchem.com/products/tapi-1.html

$$$$
PF-3758309.cdx
csChFnd80/03062013462D

 35 39  0  0  0  0  0  0  0  0999 V2000
    2.1544    5.6094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    4.2094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    3.5094    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    4.2094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    5.6094    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    6.3094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    6.0420    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    3.7767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    7.7094    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    3.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    8.4094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8582    7.8399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7950    8.8803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0950   10.0928    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7256    9.8017    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5582    6.6275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9276    6.9186    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0740    8.3109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9680    5.9818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2995    6.4144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6769    4.6124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7173    3.6756    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.4263    2.3062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4667    1.3694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1756    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7982    1.8020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0488    4.1082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0892    3.1714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4207    3.6041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7118    4.9735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6714    5.9102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3399    5.4776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0740    9.7109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4263    7.9486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  2  1  0  0  0  0
  6 10  1  0  0  0  0
  4 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 12  2  0  0  0  0
 13 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 14  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 23 28  1  1  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 28  1  0  0  0  0
 19 34  1  0  0  0  0
 19 35  1  0  0  0  0
M  END
>  <Mol_ID> (1,406)
2849

>  <Formula> (1,406)
C25H30N8OS

>  <MolWeight> (1,406)
490.6237

>  <Cat> (1,406)
S7094

>  <Name> (1,406)
PF-3758309

>  <Synonyms> (1,406)
PF-03758309

>  <Target> (1,406)
PAK

>  <Form> (1,406)
Free Base

>  <CAS> (1,406)
898044-15-0

>  <URL> (1,406)
http://www.selleckchem.com/products/pf-3758309.html

$$$$
CPI203 .cdx
csChFnd80/03062013462D

 27 30  0  0  0  0  0  0  0  0999 V2000
    1.3980    6.9164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2798    5.8290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5865    6.3316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5123    7.7296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1597    8.0910    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.7258    5.5180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0723    5.9015    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6120    7.1933    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9385    8.4206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5590    8.6593    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5918    9.6588    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6161   10.6628    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3597   10.0451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4871    4.1385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9184    4.4764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.8421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1731    3.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9343    2.2760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0097    1.3795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3237    1.8625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5624    3.2420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7710    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.1215   10.6984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0100    7.2675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6447    8.5153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8814    9.6889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0427    8.5896    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  3  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  4  1  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 10  1  0  0  0  0
  6 14  1  0  0  0  0
  2 15  1  0  0  0  0
  1 16  1  0  0  0  0
 14 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 14  1  0  0  0  0
 19 22  1  0  0  0  0
 13 23  1  0  0  0  0
  8 24  1  6  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
M  END
>  <Mol_ID> (1,407)
2850

>  <Formula> (1,407)
C19H18ClN5OS

>  <MolWeight> (1,407)
399.89712

>  <Cat> (1,407)
S7304

>  <Name> (1,407)
CPI-203

>  <Synonyms> (1,407)
N/A

>  <Target> (1,407)
Epigenetic Reader Domain

>  <Form> (1,407)
Free Base

>  <CAS> (1,407)
1446144-04-2

>  <URL> (1,407)
http://www.selleckchem.com/products/cpi-203.html

$$$$
FH535.cdx
csChFnd80/03062013462D

 22 23  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3373    2.9876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9373    5.4124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
 12 17  1  0  0  0  0
 14 18  1  0  0  0  0
  9 21  2  0  0  0  0
  9 22  2  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
M  END
>  <Mol_ID> (1,408)
2851

>  <Formula> (1,408)
C13H10Cl2N2O4S

>  <MolWeight> (1,408)
361.2005

>  <Cat> (1,408)
S7484

>  <Name> (1,408)
FH535

>  <Synonyms> (1,408)
N/A

>  <Target> (1,408)
Wnt/beta-catenin

>  <Form> (1,408)
Free Base

>  <CAS> (1,408)
108409-83-2

>  <URL> (1,408)
http://www.selleckchem.com/products/fh535.html

$$$$
Puromycin dihydrochloride.cdx
csChFnd80/03062013462D

 36 37  0  0  0  0  0  0  0  0999 V2000
    9.7222   32.6282    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   32.6282    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   31.6633    8.4643    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   31.6633    7.0643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.4513    6.3618    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.2368    7.0643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2368    8.4643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.4513    9.1642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9062    6.6314    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.0824    7.7642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9062    8.8971    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.4513   10.5642    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.8366    3.0250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   27.1914    3.0250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   27.9062    3.8463    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   26.0759    4.5982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.1070    3.8463    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   27.1914    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.8366    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.2389   11.2642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.6638   11.2642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1070    5.2463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8945    5.9463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.6242    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4118    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.1993    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9869    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6242    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.9869    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7745    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5620    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5620    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7745    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3496    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1372    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4118    3.4951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  3  8  2  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
 13 14  1  1  0  0  0
 15 14  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 13  1  1  0  0  0
 14 18  1  0  0  0  0
 13 19  1  0  0  0  0
  9 15  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  1  0  0  0  0
 17 22  1  0  0  0  0
 22 23  1  0  0  0  0
 19 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 24 28  2  0  0  0  0
 27 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 27  1  0  0  0  0
 31 34  1  0  0  0  0
 34 35  1  0  0  0  0
 25 36  1  6  0  0  0
M  CFW  11 BOND_GSTEREO 5
M  END
>  <Mol_ID> (1,409)
2853

>  <Formula> (1,409)
C22H31Cl2N7O5

>  <MolWeight> (1,409)
544.43144

>  <Cat> (1,409)
S7417

>  <Name> (1,409)
Puromycin 2HCl

>  <Synonyms> (1,409)
N/A

>  <Target> (1,409)
Antifection

>  <Form> (1,409)
Dihydrochloride

>  <CAS> (1,409)
58-58-2

>  <URL> (1,409)
http://www.selleckchem.com/products/Puromycin-2HCl.html

$$$$
TMP269.cdx
csChFnd80/03062013462D

 36 40  0  0  0  0  0  0  0  0999 V2000
    6.2205    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2205    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4329    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6454    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6454    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4329    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0081    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8578    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0703    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8578    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2827    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4951    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4951    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7076    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9200    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9200    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7076    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4951    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6277    4.3229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.1951    5.6544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7951    5.6544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3625    4.3229    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8617    4.1923    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4923    4.4834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7923    3.2710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7291    2.2306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    3.1246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8306    1.8457    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5771    4.2573    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1246    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.0180    6.7870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4104    6.6407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2333    7.7733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6638    9.0522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2715    9.1986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4486    8.0660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
 12 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 18  1  0  0  0  0
  7 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26  7  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 20 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 31  1  0  0  0  0
M  END
>  <Mol_ID> (1,410)
2854

>  <Formula> (1,410)
C25H21F3N4O3S

>  <MolWeight> (1,410)
514.5194496

>  <Cat> (1,410)
S7324

>  <Name> (1,410)
TMP269

>  <Synonyms> (1,410)
N/A

>  <Target> (1,410)
HDAC

>  <Form> (1,410)
Free Base

>  <CAS> (1,410)
1314890-29-3

>  <URL> (1,410)
http://www.selleckchem.com/products/tmp269.html

$$$$
BMS863233.cdx
csChFnd80/03062013462D

 21 23  0  0  0  0  0  0  0  0999 V2000
    2.9699    5.4974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3322    4.1451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7303    4.0718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2320    5.3788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1440    6.2599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6176    5.8597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6276    4.8698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9900    3.5175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3422    3.1551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6113    2.9838    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9941    3.2028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4958    4.5098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6148    5.5978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.5275    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.1165    6.9048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8751    2.1148    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5128    0.7625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6869    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7749    0.8810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2732    2.1881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2271    1.0892    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  2  1  0  0  0  0
  3 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 13  4  1  0  0  0  0
  8 14  1  0  0  0  0
 13 15  2  0  0  0  0
 13 12  1  0  0  0  0
 16 11  1  6  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 16  1  0  0  0  0
M  END
>  <Mol_ID> (1,411)
2856

>  <Formula> (1,411)
C14H13Cl2N3O2

>  <MolWeight> (1,411)
326.17792

>  <Cat> (1,411)
S7547

>  <Name> (1,411)
XL413 (BMS-863233)

>  <Synonyms> (1,411)
N/A

>  <Target> (1,411)
CDK

>  <Form> (1,411)
Free Base

>  <CAS> (1,411)
1169562-71-3

>  <URL> (1,411)
http://www.selleckchem.com/products/xl413-bms-863233.html

$$$$
FR 180204.cdx
csChFnd80/03062013462D

 25 29  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7563    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7563    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1890    3.8641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9792    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6792    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0792    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7792    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0792    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6792    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5584    4.1552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9910    5.4867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0542    6.5271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6848    6.2360    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2522    4.9045    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2700    6.0561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1236    7.4484    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7542    7.7395    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4824    5.3561    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  0  0  0  0
  4  5  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  2  0  0  0  0
  9 10  1  0  0  0  0
  1  2  1  0  0  0  0
  3  4  1  0  0  0  0
  6  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
 10 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 10  1  0  0  0  0
 18 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 19  1  0  0  0  0
 22 25  1  0  0  0  0
M  END
>  <Mol_ID> (1,412)
2857

>  <Formula> (1,412)
C18H13N7

>  <MolWeight> (1,412)
327.34272

>  <Cat> (1,412)
S7524

>  <Name> (1,412)
FR 180204

>  <Synonyms> (1,412)
N/A

>  <Target> (1,412)
ERK

>  <Form> (1,412)
Free Base

>  <CAS> (1,412)
865362-74-9

>  <URL> (1,412)
http://www.selleckchem.com/products/fr180204.html

$$$$
HJC0350.cdx
csChFnd80/03062013462D

 19 20  0  0  0  0  0  0  0  0999 V2000
    1.2160    8.1673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2277    6.7633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4471    6.0754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6525    6.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6408    8.1835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4191    8.8754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4191   10.2754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0153    6.0633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8649    6.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4471    4.6755    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3341    2.4467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7754    1.1181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1754    1.1272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5993    2.4615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4471    3.2755    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0518    4.6755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8517    4.6755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0056    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  2  8  1  0  0  0  0
  4  9  1  0  0  0  0
  3 10  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 11  1  0  0  0  0
 10 16  2  0  0  0  0
 10 17  2  0  0  0  0
 13 18  1  0  0  0  0
 11 19  1  0  0  0  0
 10 15  1  0  0  0  0
M  END
>  <Mol_ID> (1,413)
2859

>  <Formula> (1,413)
C15H19NO2S

>  <MolWeight> (1,413)
277.38186

>  <Cat> (1,413)
S7500

>  <Name> (1,413)
HJC0350

>  <Synonyms> (1,413)
N/A

>  <Target> (1,413)
cAMP

>  <Form> (1,413)
Free Base

>  <CAS> (1,413)
885434-70-8

>  <URL> (1,413)
http://www.selleckchem.com/products/hjc0350.html

$$$$
HO-3867.cdx
csChFnd80/03062013462D

 35 38  0  0  0  0  0  0  0  0999 V2000
    6.0622    7.3087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.9087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.2087    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.9087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.3087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.0087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.0087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    8.0087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.3087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.3087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    5.9087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    5.2087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    5.9087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    7.3087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    8.0087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.0087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.3087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.9087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.2087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.9087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.2087    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    5.2087    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    9.4087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.8087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.1087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6334    1.7164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0028    1.4253    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7028    2.6377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7660    3.6781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2334    1.7164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.3240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6396    3.6781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8354    1.8148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5722    0.1463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9646    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  2  0  0  0  0
  5  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
  9 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20  9  1  0  0  0  0
 18 21  1  0  0  0  0
 13 22  1  0  0  0  0
  6 23  2  0  0  0  0
  3 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 25  2  0  0  0  0
 26 30  1  0  0  0  0
 26 31  1  0  0  0  0
 28 32  1  0  0  0  0
 28 33  1  0  0  0  0
 27 34  1  0  0  0  0
 34 35  1  0  0  0  0
M  END
>  <Mol_ID> (1,414)
2860

>  <Formula> (1,414)
C28H30F2N2O2

>  <MolWeight> (1,414)
464.5468064

>  <Cat> (1,414)
S7501

>  <Name> (1,414)
HO-3867

>  <Synonyms> (1,414)
N/A

>  <Target> (1,414)
STAT

>  <Form> (1,414)
Free Base

>  <CAS> (1,414)
1172133-28-6

>  <URL> (1,414)
http://www.selleckchem.com/products/ho-3867.html

$$$$
Pepstatin A.cdx
csChFnd80/03062013462D

 48 47  0  0  0  0  0  0  0  0999 V2000
   20.6114    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.3990    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0363    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.9741    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   23.0363    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2487    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4611    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2487    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3368    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2746    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9119    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  1  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  6  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  5  9  1  0  0  0  0
 10  9  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 10 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 17 15  1  1  0  0  0
  2 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
  5 22  2  0  0  0  0
 17 23  1  0  0  0  0
 17 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 23 28  1  0  0  0  0
 28 29  1  0  0  0  0
 23 30  1  1  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 29 36  2  0  0  0  0
 32 37  1  6  0  0  0
 33 38  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 35 42  1  1  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 39 46  1  6  0  0  0
 41 47  1  0  0  0  0
 41 48  2  0  0  0  0
 35 39  1  0  0  0  0
M  END
>  <Mol_ID> (1,415)
2862

>  <Formula> (1,415)
C34H63N5O9

>  <MolWeight> (1,415)
685.89212

>  <Cat> (1,415)
S7381

>  <Name> (1,415)
Pepstatin A

>  <Synonyms> (1,415)
N/A

>  <Target> (1,415)
HIV Protease

>  <Form> (1,415)
Free Base

>  <CAS> (1,415)
26305-03-3

>  <URL> (1,415)
http://www.selleckchem.com/products/pepstatin-a.html

$$$$
PD173955 .cdx
csChFnd80/03062013462D

 29 32  0  0  0  0  0  0  0  0999 V2000
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.9000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
  2 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 18  1  0  0  0  0
 19 24  1  0  0  0  0
 23 25  1  0  0  0  0
  1 26  2  0  0  0  0
 16 27  1  0  0  0  0
 27 28  1  0  0  0  0
  6 29  1  0  0  0  0
M  END
>  <Mol_ID> (1,416)
2863

>  <Formula> (1,416)
C21H18Cl2N4OS

>  <MolWeight> (1,416)
445.36482

>  <Cat> (1,416)
S7269

>  <Name> (1,416)
PD173955

>  <Synonyms> (1,416)
N/A 

>  <Target> (1,416)
Bcr-Abl

>  <Form> (1,416)
Free Base

>  <CAS> (1,416)
260415-63-2

>  <URL> (1,416)
http://www.selleckchem.com/products/pd173955.html

$$$$
BAY 87-2243.cdx
csChFnd80/03062013462D

 38 43  0  0  0  0  0  0  0  0999 V2000
    6.2499    6.5303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2499    5.1303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4623    4.4303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6748    5.1303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6748    6.5303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4623    7.2303    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0375    7.2303    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0361    8.6303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8232    9.3303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6122    8.6306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6108    7.2303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8232    6.5303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3998    9.3306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7007   10.5437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.3309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4623    3.0303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6748    2.3303    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8183    0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1877    0.6444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8877    1.8569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9534    2.8957    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7767    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2801    2.0023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2178    0.9619    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4971    1.5291    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.3495    2.9237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9823    3.2136    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.3893    3.8611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7211    3.4293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7612    4.3653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4701    5.7347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1387    6.1673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0983    5.2305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5100    6.6721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8417    6.2403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1735    5.8085    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   19.4099    4.9085    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   20.2735    7.5720    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  7  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 13  1  0  0  0  0
  3 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 17  1  0  0  0  0
 18 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 23  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 28  1  0  0  0  0
 31 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 35 38  1  0  0  0  0
M  END
>  <Mol_ID> (1,417)
2865

>  <Formula> (1,417)
C26H26F3N7O2

>  <MolWeight> (1,417)
525.5255496

>  <Cat> (1,417)
S7309

>  <Name> (1,417)
BAY 87-2243

>  <Synonyms> (1,417)
N/A

>  <Target> (1,417)
HIF

>  <Form> (1,417)
Free Base

>  <CAS> (1,417)
1227158-85-1

>  <URL> (1,417)
http://www.selleckchem.com/products/bay-87-2243.html

$$$$
SB-3CT.cdx
csChFnd80/03062013462D

 20 22  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.4000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   11.6119    0.1876    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.3119    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  8  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 16  1  0  0  0  0
 14 19  2  0  0  0  0
 14 20  2  0  0  0  0
M  END
>  <Mol_ID> (1,418)
2866

>  <Formula> (1,418)
C15H14O3S2

>  <MolWeight> (1,418)
306.39986

>  <Cat> (1,418)
S7430

>  <Name> (1,418)
SB-3CT

>  <Synonyms> (1,418)
N/A

>  <Target> (1,418)
MMP

>  <Form> (1,418)
Free Base

>  <CAS> (1,418)
292605-14-2

>  <URL> (1,418)
http://www.selleckchem.com/products/sb-3ct.html

$$$$
K-Ras(G12C) inhibitor 9.cdx
csChFnd80/03062013462D

 26 27  0  0  0  0  0  0  0  0999 V2000
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    3.5000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 14  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 22 25  2  0  0  0  0
 22 26  2  0  0  0  0
M  END
>  <Mol_ID> (1,419)
2867

>  <Formula> (1,419)
C16H21ClIN3O4S

>  <MolWeight> (1,419)
513.77811

>  <Cat> (1,419)
S7332

>  <Name> (1,419)
K-Ras(G12C) inhibitor 9

>  <Synonyms> (1,419)
N/A

>  <Target> (1,419)
Rho

>  <Form> (1,419)
Free Base

>  <CAS> (1,419)
1469337-91-4

>  <URL> (1,419)
http://www.selleckchem.com/products/k-ras-g12c-inhibitor9.html

$$$$
SH-4-54.cdx
csChFnd80/03062013462D

 42 45  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    6.3000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6368    5.0876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0368    7.5124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    6.3000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    7.7000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    3.5000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.1000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    3.5000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 16 17  1  0  0  0  0
 15 18  2  0  0  0  0
 14 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 19  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 16 28  2  0  0  0  0
 16 29  2  0  0  0  0
 17 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 17  1  0  0  0  0
 33 35  1  0  0  0  0
 34 36  1  0  0  0  0
 32 37  1  0  0  0  0
 31 38  1  0  0  0  0
 30 39  1  0  0  0  0
 15 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 16  1  0  0  0  0
 41 42  1  0  0  0  0
M  END
>  <Mol_ID> (1,420)
2868

>  <Formula> (1,420)
C29H27F5N2O5S

>  <MolWeight> (1,420)
610.592096

>  <Cat> (1,420)
S7337

>  <Name> (1,420)
SH-4-54

>  <Synonyms> (1,420)
N/A

>  <Target> (1,420)
STAT

>  <Form> (1,420)
Free Base

>  <CAS> (1,420)
1456632-40-8

>  <URL> (1,420)
http://www.selleckchem.com/products/sh-4-54.html

$$$$
Go6976.cdx
csChFnd80/03062013462D

 29 34  0  0  0  0  0  0  0  0999 V2000
    5.8907    8.4460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4924    8.3774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8526    7.1321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6111    5.9555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0094    6.0240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6492    7.2693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9961    5.0308    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2456    5.6622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0312    7.0456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4991    6.7743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4211    5.3765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7264    4.8704    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2576    9.7971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0860   10.5635    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9950    9.6861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5509    5.1560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6419    6.0334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4275    7.4169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1222    7.9230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3275    7.5408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0780    6.9094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1716    4.7451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0842    3.5169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6440   10.0530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7724    3.6487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8574    2.7640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6338    1.3820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4101    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  6  1  0  0  0  0
  3 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12  4  1  0  0  0  0
  1 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15  2  1  0  0  0  0
  8 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19  9  1  0  0  0  0
 10 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 11  1  0  0  0  0
 12 24  1  0  0  0  0
 15 25  2  0  0  0  0
  7 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  3  0  0  0  0
M  END
>  <Mol_ID> (1,421)
2872

>  <Formula> (1,421)
C24H18N4O

>  <MolWeight> (1,421)
378.42592

>  <Cat> (1,421)
S7119

>  <Name> (1,421)
Go6976

>  <Synonyms> (1,421)
N/A

>  <Target> (1,421)
PKC

>  <Form> (1,421)
Free Base

>  <CAS> (1,421)
136194-77-9

>  <URL> (1,421)
http://www.selleckchem.com/products/go6976.html

$$$$
WH-4-023.cdx
csChFnd80/03062013462D

 42 46  0  0  0  0  0  0  0  0999 V2000
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    8.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   10.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   13.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244   13.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492   13.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492   14.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368   15.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244   14.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617   15.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  1  9  1  0  0  0  0
  9 10  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
 17 22  1  0  0  0  0
 21 23  1  0  0  0  0
 13 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 13  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 30  1  0  0  0  0
 33 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 36  1  0  0  0  0
 39 42  1  0  0  0  0
M  END
>  <Mol_ID> (1,422)
2873

>  <Formula> (1,422)
C32H36N6O4

>  <MolWeight> (1,422)
568.66604

>  <Cat> (1,422)
S7565

>  <Name> (1,422)
WH-4-023

>  <Synonyms> (1,422)
KIN001-112

>  <Target> (1,422)
Src

>  <Form> (1,422)
Free Base

>  <CAS> (1,422)
837422-57-8

>  <URL> (1,422)
http://www.selleckchem.com/products/wh-4-023.html

$$$$
Phosphoramidon disodium salt.cdx
csChFnd80/03062013462D

 39 40  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.6199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8333    3.4889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2294    3.6449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7924    4.9321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9591    6.0632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5629    5.9071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1256    5.3751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1163    6.7799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7773    7.2052    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2636    4.5597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5388    5.1376    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6759    6.5308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6768    4.3222    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9520    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0900    4.0847    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.3652    4.6625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5379    7.3462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9511    7.1087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0891    6.2933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5032    3.8471    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    9.9529    2.6914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7784    4.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6777    2.1135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4121    2.7120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6664    0.7136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3661    2.4539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6404    5.2404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9165    3.6096    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.7788    2.2115    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.9209    1.3933    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.2005    1.9732    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.3381    3.3713    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.1961    4.1895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6132    3.9492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5037    1.6336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7837    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3385    1.1578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.1487    1.9568    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
   22.5487    1.9568    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  1  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 12 17  2  0  0  0  0
 12 18  1  0  0  0  0
 14 19  2  0  0  0  0
 16 20  1  0  0  0  0
 15 21  1  1  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 20 26  1  0  0  0  0
 20 27  2  0  0  0  0
 28 22  1  6  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 28  1  0  0  0  0
 32 34  1  1  0  0  0
 29 35  1  1  0  0  0
 30 36  1  1  0  0  0
 31 37  1  6  0  0  0
 38 39  1  0  0  0  0
M  END
>  <Mol_ID> (1,423)
2875

>  <Formula> (1,423)
C23H34N3Na2O10P

>  <MolWeight> (1,423)
589.483461

>  <Cat> (1,423)
S7382

>  <Name> (1,423)
Phosphoramidon Disodium Salt

>  <Synonyms> (1,423)
N/A

>  <Target> (1,423)
Others

>  <Form> (1,423)
Disodium Salt

>  <CAS> (1,423)
164204-38-0

>  <URL> (1,423)
http://www.selleckchem.com/products/phosphoramidon-disodium-salt.html

$$$$
SF1670 (PTEN inhibitor).cdx
csChFnd80/03062013462D

 23 25  0  0  0  0  0  0  0  0999 V2000
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  2  1  0  0  0  0
  5 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  6  1  0  0  0  0
  4 15  2  0  0  0  0
  3 16  2  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 19 23  1  0  0  0  0
M  END
>  <Mol_ID> (1,424)
2876

>  <Formula> (1,424)
C19H17NO3

>  <MolWeight> (1,424)
307.34318

>  <Cat> (1,424)
S7310

>  <Name> (1,424)
SF1670 (PTEN inhibitor)

>  <Synonyms> (1,424)
N/A

>  <Target> (1,424)
PTEN

>  <Form> (1,424)
Free Base

>  <CAS> (1,424)
345630-40-2

>  <URL> (1,424)
http://www.selleckchem.com/products/sf1670.html

$$$$
IM-12.cdx
csChFnd80/03062013462D

 28 31  0  0  0  0  0  0  0  0999 V2000
    4.2846    4.6880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8171    3.3932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2131    3.4995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5433    4.8600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3515    5.5945    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0826    2.2013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6867    2.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3564    0.7345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5483    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6151    0.9066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1196    2.4327    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4968    2.6843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4034    1.6175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7806    1.8692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6736    3.0612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3302    2.6670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0131    0.3402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6871    0.8023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0643    1.0540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5350    2.3725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6284    3.4394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2512    3.1877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9241    5.0182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8381    5.3925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2451    6.9905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9122    2.6242    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.9756    0.5763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  6  2  0  0  0  0
  3 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  7 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18  8  1  0  0  0  0
 14 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 14  1  0  0  0  0
  1 24  2  0  0  0  0
  4 25  2  0  0  0  0
  5 26  1  0  0  0  0
 21 27  1  0  0  0  0
 10 28  1  0  0  0  0
M  END
>  <Mol_ID> (1,425)
2877

>  <Formula> (1,425)
C22H20FN3O2

>  <MolWeight> (1,425)
377.4115032

>  <Cat> (1,425)
S7566

>  <Name> (1,425)
IM-12

>  <Synonyms> (1,425)
N/A

>  <Target> (1,425)
GSK-3

>  <Form> (1,425)
Free Base

>  <CAS> (1,425)
1129669-05-1

>  <URL> (1,425)
http://www.selleckchem.com/products/im-12.html

$$$$
deltarasin.cdx
csChFnd80/03062013462D

 46 53  0  0  0  0  0  0  0  0999 V2000
   17.0280    2.1696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7392    3.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4084    3.9744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3664    3.0393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6552    1.6694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9860    1.2346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5989    0.2895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0331    1.6204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0975    2.6619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7277    2.3725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2936    1.0415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2291    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0769    4.4119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7795    5.6399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0818    6.8368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6818    6.8396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9793    5.6239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6769    4.4147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9704    3.1873    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4028    1.9099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4388    0.9750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2809    4.4057    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.9894    5.6086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8770    4.4179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1925    5.6277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3793    5.6116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0813    6.8234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3825    8.0404    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9833    8.0393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2813    6.8280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5794    5.6361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7538    6.7693    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    4.9312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7527    4.5016    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1840    8.1015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2935    9.1817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7837   10.4931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8932   11.5733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5124   11.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0221   10.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9127    8.9506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    4.9309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2127    4.2311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
  4 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21  5  1  0  0  0  0
 20  8  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  6  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 14  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 23  1  0  0  0  0
 17 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 31  2  0  0  0  0
 32 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 37  1  0  0  0  0
 33 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 46 34  1  0  0  0  0
M  END
>  <Mol_ID> (1,426)
2878

>  <Formula> (1,426)
C40H37N5O

>  <MolWeight> (1,426)
603.75468

>  <Cat> (1,426)
S7224

>  <Name> (1,426)
Deltarasin

>  <Synonyms> (1,426)
N/A

>  <Target> (1,426)
PDE

>  <Form> (1,426)
Free Base

>  <CAS> (1,426)
1440898-61-2

>  <URL> (1,426)
http://www.selleckchem.com/products/deltarasin.html

$$$$
NVP-HSP990(HSP990) .cdx
csChFnd80/03062013462D

 28 31  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
 11 13  1  0  0  0  0
  2 14  1  0  0  0  0
 14 15  1  0  0  0  0
 16  8  1  1  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 16  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 20  1  0  0  0  0
 18 26  2  0  0  0  0
 22 27  1  0  0  0  0
 24 28  1  0  0  0  0
M  END
>  <Mol_ID> (1,427)
2881

>  <Formula> (1,427)
C20H18FN5O2

>  <MolWeight> (1,427)
379.3876232

>  <Cat> (1,427)
S7097

>  <Name> (1,427)
HSP990 (NVP-HSP990)

>  <Synonyms> (1,427)
N/A

>  <Target> (1,427)
HSP (e.g. HSP90)

>  <Form> (1,427)
Free Base

>  <CAS> (1,427)
934343-74-5

>  <URL> (1,427)
http://www.selleckchem.com/products/hsp990-nvp-hsp990.html

$$$$
CAY10683 (Santacruzamate A).cdx
csChFnd80/03062013462D

 20 20  0  0  0  0  0  0  0  0999 V2000
   14.5492    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 10 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (1,428)
2886

>  <Formula> (1,428)
C15H22N2O3

>  <MolWeight> (1,428)
278.34678

>  <Cat> (1,428)
S7595

>  <Name> (1,428)
Santacruzamate A (CAY10683)

>  <Synonyms> (1,428)
N/A

>  <Target> (1,428)
HDAC

>  <Form> (1,428)
Free Base

>  <CAS> (1,428)
1477949-42-0

>  <URL> (1,428)
http://www.selleckchem.com/products/santacruzamate-a-cay10683.html

$$$$
6H05.cdx
csChFnd80/03062013462D

 36 36  0  0  0  0  0  0  0  0999 V2000
    1.2124    4.6193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.2193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.5193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.2193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.6193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.3193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.3193    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.5193    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.2193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.5193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.2193    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.5193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.2193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.6193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.3193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.6193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    5.3193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.6193    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    5.3193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    4.6193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    5.3193    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.1193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.7193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    4.6193    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    5.3193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    4.6193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    5.3193    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.0363    4.6193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    6.7193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0907    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6907    1.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.4907    1.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.0907    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.0907    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8782    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3031    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 11  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 10 22  2  0  0  0  0
 17 23  2  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
 30 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
M  END
>  <Mol_ID> (1,429)
2887

>  <Formula> (1,429)
C22H31ClF3N3O4S3

>  <MolWeight> (1,429)
590.1424496

>  <Cat> (1,429)
S7330

>  <Name> (1,429)
6H05

>  <Synonyms> (1,429)
N/A

>  <Target> (1,429)
Rho

>  <Form> (1,429)
Free Base

>  <CAS> (1,429)
No

>  <URL> (1,429)
http://www.selleckchem.com/products/6h05.html

$$$$
NMS-P937.cdx
csChFnd80/03062013462D

 38 42  0  0  0  0  0  0  0  0999 V2000
    7.1355   10.4628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3479   11.1628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5604   10.4628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5604    9.0628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3479    8.3628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1355    9.0628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7728    8.3628    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9230   11.1628    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9230   12.5628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9230   13.9628    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.3230   12.5628    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5230   12.5628    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.9230    8.3628    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9230    6.9628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7115    6.2608    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7170    4.8601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9310    4.1628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1418    4.8656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1379    6.2643    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9850    9.0632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1974    8.3633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1978    6.9622    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9850    6.2633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7725    6.9633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4103    6.2622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5061    4.1573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5093    2.7573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7234    2.0601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9342    2.7628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1716    4.5875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3511    3.4513    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1788    2.3217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7516    0.9899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3990    0.6234    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7415    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7356    5.9179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3654    6.2054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.5569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  1  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  6 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
  7 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24  7  1  0  0  0  0
 22 25  1  0  0  0  0
 16 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 17  1  0  0  0  0
 26 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 27  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 30 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
M  END
>  <Mol_ID> (1,430)
2888

>  <Formula> (1,430)
C24H27F3N8O3

>  <MolWeight> (1,430)
532.5181896

>  <Cat> (1,430)
S7255

>  <Name> (1,430)
NMS-P937 (NMS1286937)

>  <Synonyms> (1,430)
N/A

>  <Target> (1,430)
PLK

>  <Form> (1,430)
Free Base

>  <CAS> (1,430)
1034616-18-6

>  <URL> (1,430)
http://www.selleckchem.com/products/nms-p937-nms1286937.html

$$$$
ARQ 621.cdx
csChFnd80/03062013462D

 38 41  0  0  0  0  0  0  0  0999 V2000
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4870    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    9.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.8000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  2  1  0  0  0  0
  9 11  1  0  0  0  0
  6 12  2  0  0  0  0
  5 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 20  4  1  6  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  3  0  0  0  0
 21 25  1  0  0  0  0
 21 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 25 30  2  0  0  0  0
 25 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 31  1  0  0  0  0
 36 37  1  0  0  0  0
 35 38  1  0  0  0  0
M  END
>  <Mol_ID> (1,431)
2889

>  <Formula> (1,431)
C28H24Cl2FN5O2

>  <MolWeight> (1,431)
552.4268632

>  <Cat> (1,431)
S7355

>  <Name> (1,431)
ARQ 621

>  <Synonyms> (1,431)
N/A

>  <Target> (1,431)
Kinesin

>  <Form> (1,431)
Free Base

>  <CAS> (1,431)
1095253-39-6

>  <URL> (1,431)
http://www.selleckchem.com/products/arq-621.html

$$$$
Sabutoclax(BI-97C1).cdx
csChFnd80/03062013462D

 52 57  0  0  0  0  0  0  0  0999 V2000
    2.4249   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   12.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   11.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4870    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   13.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244   13.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492   13.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492   10.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244   14.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119   15.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368   15.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492   14.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617   15.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.9741   14.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617   16.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741   17.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741   18.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617   19.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492   18.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492   17.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   13.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    9.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
 10 11  1  0  0  0  0
  1 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 20  1  0  0  0  0
 22 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 23  1  0  0  0  0
 28 30  1  0  0  0  0
 27 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  1  0  0  0
 36 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 38  1  0  0  0  0
 25 44  1  0  0  0  0
 21 45  1  0  0  0  0
 18 46  1  1  0  0  0
 18 47  1  0  0  0  0
 47 48  2  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 50 51  1  0  0  0  0
 51 52  2  0  0  0  0
 52 47  1  0  0  0  0
M  END
>  <Mol_ID> (1,432)
2890

>  <Formula> (1,432)
C42H40N2O8

>  <MolWeight> (1,432)
700.7756

>  <Cat> (1,432)
S8061

>  <Name> (1,432)
Sabutoclax

>  <Synonyms> (1,432)
BI-97C1

>  <Target> (1,432)
Bcl-2

>  <Form> (1,432)
Free Base

>  <CAS> (1,432)
1228108-65-3

>  <URL> (1,432)
http://www.selleckchem.com/products/sabutoclax.html

$$$$
ESI-09.cdx
csChFnd80/03062013462D

 23 24  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2085    4.9077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5779    4.6166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    5.8290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3411    6.8694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1474    3.3376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3245    2.2050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5397    3.1913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9703    4.4703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 13  2  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 11 22  2  0  0  0  0
 12 23  3  0  0  0  0
M  END
>  <Mol_ID> (1,433)
2892

>  <Formula> (1,433)
C16H15ClN4O2

>  <MolWeight> (1,433)
330.7689

>  <Cat> (1,433)
S7499

>  <Name> (1,433)
ESI-09

>  <Synonyms> (1,433)
N/A

>  <Target> (1,433)
cAMP

>  <Form> (1,433)
Free Base

>  <CAS> (1,433)
263707-16-0

>  <URL> (1,433)
http://www.selleckchem.com/products/esi-09.html

$$$$
INCB024360.cdx
csChFnd80/03062013462D

 18 19  0  0  0  0  0  0  0  0999 V2000
    4.8890    3.5544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8890    2.1544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1014    1.4544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3138    2.1544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3138    3.5544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1014    4.2544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5263    4.2544    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.5263    1.4544    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6765    4.2544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4641    3.5544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2517    4.2544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4641    2.1544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3315    1.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7641    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1641    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5967    1.3315    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7641    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0392    3.5544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  4  8  1  0  0  0  0
  1  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 12  2  0  0  0  0
 13 17  1  0  0  0  0
 11 18  1  0  0  0  0
M  END
>  <Mol_ID> (1,434)
2893

>  <Formula> (1,434)
C9H7ClFN5O2

>  <MolWeight> (1,434)
271.6355832

>  <Cat> (1,434)
S7587

>  <Name> (1,434)
INCB024360 analogue

>  <Synonyms> (1,434)
N/A

>  <Target> (1,434)
IDO

>  <Form> (1,434)
Free Base

>  <CAS> (1,434)
914471-09-3

>  <URL> (1,434)
http://www.selleckchem.com/products/incb024360.html

$$$$
filgotinib.cdx
csChFnd80/03062013462D

 30 34  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    2.5326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9792    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6792    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0792    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9792    3.8249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2917    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2917    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   10.5000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   11.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    9.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
  4 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15  5  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 18  1  0  0  0  0
 10 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 23  1  0  0  0  0
 26 29  2  0  0  0  0
 26 30  2  0  0  0  0
M  END
>  <Mol_ID> (1,435)
2895

>  <Formula> (1,435)
C21H23N5O3S

>  <MolWeight> (1,435)
425.50402

>  <Cat> (1,435)
S7605

>  <Name> (1,435)
Filgotinib£¨GLPG0643)

>  <Synonyms> (1,435)
N/A

>  <Target> (1,435)
JAK

>  <Form> (1,435)
Free Base

>  <CAS> (1,435)
1206161-97-8

>  <URL> (1,435)
http://www.selleckchem.com/products/filgotinib.html

$$$$
PF-04449913.cdx
csChFnd80/03062013462D

 28 31  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.5497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.4497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.5497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.2497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    3.7171    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    5.9824    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9793    4.8497    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6793    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0793    3.6373    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7793    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0793    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6793    6.0622    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9793    7.2746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7793    2.4249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1793    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8793    3.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8793    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2793    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9793    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3793    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0793    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3793    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9793    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4793    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8793    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
 10  8  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 10  1  0  0  0  0
 15 16  1  0  0  0  0
 12 17  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 21  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  3  0  0  0  0
M  END
>  <Mol_ID> (1,436)
2899

>  <Formula> (1,436)
C21H22N6O

>  <MolWeight> (1,436)
374.43898

>  <Cat> (1,436)
S7160

>  <Name> (1,436)
Glasdegib (PF-04449913)

>  <Synonyms> (1,436)
N/A

>  <Target> (1,436)
Hedgehog/Smoothened

>  <Form> (1,436)
Free Base

>  <CAS> (1,436)
1095173-27-5

>  <URL> (1,436)
http://www.selleckchem.com/products/glasdegib-pf-04449913.html

$$$$
LCL161.cdx
csChFnd80/03062013462D

 35 38  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6334    2.8077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0028    2.5166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7028    3.7290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7660    4.7694    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0571    6.1388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3360    6.7083    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1897    8.1006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8203    8.3917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1203    7.1792    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.2301    9.0374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5616    8.6048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9390   10.4068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8527    7.2354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1841    6.8027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2245    7.7395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9335    9.1089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6020    9.5415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5560    7.3069    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  6  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 10  1  0  0  0  0
 15 16  1  6  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 16  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 22  1  0  0  0  0
 26 29  1  0  0  0  0
  8 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 30 34  2  0  0  0  0
 31 35  1  1  0  0  0
M  END
>  <Mol_ID> (1,437)
2900

>  <Formula> (1,437)
C26H33FN4O3S

>  <MolWeight> (1,437)
500.6286232

>  <Cat> (1,437)
S7009

>  <Name> (1,437)
LCL161

>  <Synonyms> (1,437)
N/A

>  <Target> (1,437)
IAP

>  <Form> (1,437)
Free Base

>  <CAS> (1,437)
1005342-46-0

>  <URL> (1,437)
http://www.selleckchem.com/products/lcl161.html

$$$$
K-Ras(G12C) inhibitor 12.cdx
csChFnd80/03062013462D

 23 24  0  0  0  0  0  0  0  0999 V2000
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  5  8  1  0  0  0  0
  4  9  1  0  0  0  0
  2 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 13  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 20 23  2  0  0  0  0
M  END
>  <Mol_ID> (1,438)
2901

>  <Formula> (1,438)
C15H17ClIN3O3

>  <MolWeight> (1,438)
449.67125

>  <Cat> (1,438)
S7331

>  <Name> (1,438)
K-Ras(G12C) inhibitor 12

>  <Synonyms> (1,438)
N/A

>  <Target> (1,438)
Rho

>  <Form> (1,438)
Free Base

>  <CAS> (1,438)
1469337-95-8

>  <URL> (1,438)
http://www.selleckchem.com/products/k-ras-g12c-inhibitor-12.html

$$$$
Tasquinimod .cdx
csChFnd80/03062013462D

 29 31  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    5.6000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    7.7000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    7.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  8 11  2  0  0  0  0
 10 12  1  0  0  0  0
  6 13  1  0  0  0  0
 13 14  1  0  0  0  0
  7 15  1  0  0  0  0
  9 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 19 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 19  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
M  END
>  <Mol_ID> (1,439)
2902

>  <Formula> (1,439)
C20H17F3N2O4

>  <MolWeight> (1,439)
406.3551896

>  <Cat> (1,439)
S7617

>  <Name> (1,439)
Tasquinimod

>  <Synonyms> (1,439)
ABR-215050

>  <Target> (1,439)
HDAC

>  <Form> (1,439)
Free Base

>  <CAS> (1,439)
254964-60-8

>  <URL> (1,439)
http://www.selleckchem.com/products/tasquinimod.html

$$$$
Anacardic Acid.cdx
csChFnd80/03062013462D

 25 25  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <Mol_ID> (1,440)
2904

>  <Formula> (1,440)
C22H36O3

>  <MolWeight> (1,440)
348.51944

>  <Cat> (1,440)
S7582

>  <Name> (1,440)
Anacardic Acid

>  <Synonyms> (1,440)
6-pentadecylsalicylic Acid

>  <Target> (1,440)
Histone Acetyltransferase

>  <Form> (1,440)
Free Base

>  <CAS> (1,440)
16611-84-0

>  <URL> (1,440)
http://www.selleckchem.com/products/anacardic-acid.html

$$$$
GNF5837.cdx
csChFnd80/03062013462D

 39 43  0  0  0  0  0  0  0  0999 V2000
    9.6702    4.7371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6702    3.3371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8826    2.6371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0951    3.3371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0951    4.7371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8826    5.4371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    4.7371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    3.3371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.6371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.3371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.7371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    5.4371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4652    4.7341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4652    3.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6776    2.6341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8901    3.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8901    4.7341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6776    5.4341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3075    5.4371    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3075    2.6371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2216    2.9015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0445    4.0341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2216    5.1668    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.4445    4.0341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6542    1.5700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0236    1.2790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4578    5.4371    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2453    4.7371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0329    5.4371    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2453    3.3371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    5.4346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.7371    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.8298    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    6.1322    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0495    2.6395    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   20.5930    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.9853    0.1463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2764    1.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0640    2.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
  5 19  1  0  0  0  0
  4 20  1  0  0  0  0
 19 13  1  0  0  0  0
 16 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 17  1  0  0  0  0
 22 24  2  0  0  0  0
 21 25  2  0  0  0  0
 25 26  1  0  0  0  0
  1 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 11 29  1  0  0  0  0
  7 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
 10 35  1  0  0  0  0
 26 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 26  2  0  0  0  0
M  END
>  <Mol_ID> (1,441)
2906

>  <Formula> (1,441)
C28H21F4N5O2

>  <MolWeight> (1,441)
535.4922528

>  <Cat> (1,441)
S7519

>  <Name> (1,441)
GNF-5837

>  <Synonyms> (1,441)
N/A

>  <Target> (1,441)
Trk receptor

>  <Form> (1,441)
Free Base

>  <CAS> (1,441)
1033769-28-6

>  <URL> (1,441)
http://www.selleckchem.com/products/gnf-5837.html

$$$$
MG 101.cdx
csChFnd80/03062013462D

 28 27  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1244    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  2 13  2  0  0  0  0
  4 14  1  1  0  0  0
  5 15  2  0  0  0  0
  7 16  1  6  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 14 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
  8 23  2  0  0  0  0
 10 24  1  6  0  0  0
 12 25  1  0  0  0  0
 25 26  1  0  0  0  0
 24 27  2  0  0  0  0
 24 28  1  0  0  0  0
M  END
>  <Mol_ID> (1,442)
2908

>  <Formula> (1,442)
C20H37N3O4

>  <MolWeight> (1,442)
383.52548

>  <Cat> (1,442)
S7386

>  <Name> (1,442)
MG-101 (ALLN)

>  <Synonyms> (1,442)
Calpain inhibitor-1

>  <Target> (1,442)
Cysteine Protease

>  <Form> (1,442)
Oxalate

>  <CAS> (1,442)
110044-82-1

>  <URL> (1,442)
http://www.selleckchem.com/products/mg-101-alln.html

$$$$
LY2874455.cdx
csChFnd80/03062013462D

 30 33  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8185    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6414    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8185    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2512    3.8641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6206    4.1552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0532    5.4867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3847    5.9193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3847    7.3193    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0532    7.7519    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2303    6.6193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5173    8.1422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7962    7.5728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9289    8.3957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 15  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 22  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
  9 30  1  6  0  0  0
M  END
>  <Mol_ID> (1,443)
2910

>  <Formula> (1,443)
C21H19Cl2N5O2

>  <MolWeight> (1,443)
444.31386

>  <Cat> (1,443)
S7057

>  <Name> (1,443)
LY2874455

>  <Synonyms> (1,443)
N/A

>  <Target> (1,443)
FGFR

>  <Form> (1,443)
Free Base

>  <CAS> (1,443)
1254473-64-7

>  <URL> (1,443)
http://www.selleckchem.com/products/ly2874455.html

$$$$
UMI-77 .cdx
csChFnd80/03062013462D

 27 29  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.5497    5.0876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1497    7.5124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    9.1000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 18 21  1  0  0  0  0
  8 22  1  0  0  0  0
  7 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
M  END
>  <Mol_ID> (1,444)
2912

>  <Formula> (1,444)
C18H14BrNO5S2

>  <MolWeight> (1,444)
468.34146

>  <Cat> (1,444)
S7531

>  <Name> (1,444)
UMI-77

>  <Synonyms> (1,444)
N/A

>  <Target> (1,444)
Bcl-2

>  <Form> (1,444)
Free Base

>  <CAS> (1,444)
518303-20-3

>  <URL> (1,444)
http://www.selleckchem.com/products/umi-77.html

$$$$
MI-3.cdx
csChFnd80/03062013462D

 25 28  0  0  0  0  0  0  0  0999 V2000
    0.8876   11.2067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8876    9.8067    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    9.1067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3124    9.8067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3124   11.2067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000   11.9067    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6439    9.3741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4668   10.5067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6439   11.6393    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    7.7067    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8876    7.0067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8876    5.6067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    4.9067    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3124    5.6067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3124    7.0067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.5067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9674    2.6838    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    1.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    1.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2326    2.6838    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8668   10.5067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5668   11.7191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5668    9.2942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7623    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  3 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 10  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 16  2  0  0  0  0
  8 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 18 24  1  0  0  0  0
 18 25  1  0  0  0  0
M  END
>  <Mol_ID> (1,445)
2914

>  <Formula> (1,445)
C18H25N5S2

>  <MolWeight> (1,445)
375.5546

>  <Cat> (1,445)
S7619

>  <Name> (1,445)
MI-3 (Menin-MLL Inhibitor)

>  <Synonyms> (1,445)
N/A

>  <Target> (1,445)
Histone Methyltransferase

>  <Form> (1,445)
Free Base

>  <CAS> (1,445)
1271738-59-0

>  <URL> (1,445)
http://www.selleckchem.com/products/mi-3-menin-mll-inhibitor.html

$$$$
Remodelin.cdx
csChFnd80/03062013462D

 21 22  0  0  0  0  0  0  0  0999 V2000
    1.6887    5.4386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6996    4.4701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0438    4.8614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3771    6.2211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3661    7.1896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0219    6.7983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0110    7.7668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.7353    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0548    3.8929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8655    2.5057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1263    1.8971    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.0947    2.9080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4325    4.1415    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4819    2.7187    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0115    1.4228    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3987    1.2335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0609    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4386    0.2486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6279    1.6358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3671    2.2444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0432    6.3406    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  3  0  0  0  0
  3  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  9  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 16  1  0  0  0  0
M  CFW  16 B_NG_STER 2
M  END
>  <Mol_ID> (1,446)
2916

>  <Formula> (1,446)
C15H15BrN4S

>  <MolWeight> (1,446)
363.2754

>  <Cat> (1,446)
S7641

>  <Name> (1,446)
Remodelin

>  <Synonyms> (1,446)
N/A

>  <Target> (1,446)
Histone Acetyltransferase

>  <Form> (1,446)
hydrochloride salt

>  <CAS> (1,446)
1622921-15-6

>  <URL> (1,446)
http://www.selleckchem.com/products/remodelin.html

$$$$
GSK650394.cdx
csChFnd80/03062013462D

 29 33  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8263    3.8641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1957    4.1552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6283    5.4867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6915    6.5271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3221    6.2360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8895    4.9045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1242    7.8585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1874    8.8989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4936    8.1496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9977    5.7777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0381    4.8410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2506    5.5410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9595    6.9104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5671    7.0567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  1 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
 10 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 10  1  0  0  0  0
 14 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 13 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 25  1  0  0  0  0
M  END
>  <Mol_ID> (1,447)
2917

>  <Formula> (1,447)
C25H22N2O2

>  <MolWeight> (1,447)
382.45438

>  <Cat> (1,447)
S7209

>  <Name> (1,447)
GSK650394

>  <Synonyms> (1,447)
N/A

>  <Target> (1,447)
Others

>  <Form> (1,447)
Free Base

>  <CAS> (1,447)
890842-28-1

>  <URL> (1,447)
http://www.selleckchem.com/products/gsk650394.html

$$$$
G-749.cdx
csChFnd80/03062013462D

 34 38  0  0  0  0  0  0  0  0999 V2000
    2.4249   10.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   12.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   13.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   13.3000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   10.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  6  1  0  0  0  0
 10 11  1  0  0  0  0
  7 12  2  0  0  0  0
  4 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 21  1  0  0  0  0
  2 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 28  1  0  0  0  0
 31 34  1  0  0  0  0
M  END
>  <Mol_ID> (1,448)
2918

>  <Formula> (1,448)
C25H25BrN6O2

>  <MolWeight> (1,448)
521.409

>  <Cat> (1,448)
S7545

>  <Name> (1,448)
G-749

>  <Synonyms> (1,448)
N/A

>  <Target> (1,448)
FLT3

>  <Form> (1,448)
Free Base

>  <CAS> (1,448)
1457983-28-6

>  <URL> (1,448)
http://www.selleckchem.com/products/g-749.html

$$$$
EW-7197.cdx
csChFnd80/03062013462D

 30 34  0  0  0  0  0  0  0  0999 V2000
    5.6136    5.8305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6136    4.4305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9451    3.9978    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7680    5.1305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9451    6.2631    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1680    5.1305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8680    6.3429    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2680    6.3429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4810    3.6076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4810    6.6534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6273    8.0457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4947    8.8686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    8.2992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    6.9068    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2020    6.0839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2020    4.1770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    3.3541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    1.9618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4947    1.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6273    2.2152    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9680    5.1305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3680    5.1305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0680    6.3429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3680    7.5553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9680    7.5553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2680    8.7678    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6410    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    8.8686    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.8282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    6.6158    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  1  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  2  9  1  0  0  0  0
  1 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 10  2  0  0  0  0
  9 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20  9  1  0  0  0  0
  8 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25  8  1  0  0  0  0
 25 26  1  0  0  0  0
 19 27  1  0  0  0  0
 13 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 14  1  0  0  0  0
M  END
>  <Mol_ID> (1,449)
2919

>  <Formula> (1,449)
C22H18FN7

>  <MolWeight> (1,449)
399.4236232

>  <Cat> (1,449)
S7530

>  <Name> (1,449)
EW-7197

>  <Synonyms> (1,449)
N/A

>  <Target> (1,449)
TGF-beta/Smad

>  <Form> (1,449)
Free Base

>  <CAS> (1,449)
1352608-82-2

>  <URL> (1,449)
http://www.selleckchem.com/products/ew-7197.html

$$$$
Nedaplatin.cdx
csChFnd80/03062013462D
CFW_RXN
  8  6  0  0  0  0  0  0  0  0999 V2000
    3.1062    1.0404    0.0000 Pt  0  0  0  0  0  0  0  5  2  0  0  0
    2.4062    2.2528    0.0000 O   0  0  0  0  0  0  0  5  2  0  0  0
    1.0368    1.9618    0.0000 C   0  0  0  0  0  0  0  5  2  0  0  0
    0.8905    0.5694    0.0000 C   0  0  0  0  0  0  0  5  2  0  0  0
    2.1694    0.0000    0.0000 O   0  0  0  0  0  0  0  5  2  0  0  0
    0.0000    2.8953    0.0000 O   0  0  0  0  0  0  0  5  2  0  0  0
    6.5243    3.4968    0.0000 R   0  0  0  0  0  0  0  1  1  1  0  0
    6.5243    0.0697    0.0000 R   0  0  0  0  0  0  0  2  3  1  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  3  6  2  0  0  0  0
A    7
;H3N
A    8
;H3N
M  END
>  <Mol_ID> (1,450)
2922

>  <Formula> (1,450)
R + C2H2O3Pt  -> R  [+ C2H2O3Pt]

>  <MolWeight> (1,450)
269.11348

>  <Cat> (1,450)
S1826

>  <Name> (1,450)
Nedaplatin

>  <Synonyms> (1,450)
N/A

>  <Target> (1,450)
DNA/RNA Synthesis

>  <Form> (1,450)
Free Base

>  <CAS> (1,450)
95734-82-0

>  <URL> (1,450)
http://www.selleckchem.com/products/nedaplatin-aqupla.html

$$$$
VS-5584 (SB2343).cdx
csChFnd80/03062013462D

 26 29  0  0  0  0  0  0  0  0999 V2000
    3.6373    8.4045    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.0045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.4045    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.1045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   10.5045    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2045    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1045    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1045    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937    2.3719    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    3.5045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937    4.6371    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8263    1.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8895    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1957    0.7493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6166    3.5045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  7  1  0  0  0  0
 10 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 13  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 16 21  1  0  0  0  0
 14 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 14  1  0  0  0  0
M  END
>  <Mol_ID> (1,451)
2924

>  <Formula> (1,451)
C17H22N8O

>  <MolWeight> (1,451)
354.40958

>  <Cat> (1,451)
S7016

>  <Name> (1,451)
VS-5584 (SB2343)

>  <Synonyms> (1,451)
N/A

>  <Target> (1,451)
PI3K

>  <Form> (1,451)
Free Base

>  <CAS> (1,451)
1246560-33-7

>  <URL> (1,451)
http://www.selleckchem.com/products/vs-5584-sb2343.html

$$$$
GF 109203X(G 6850).cdx
csChFnd80/03062013462D

 31 35  0  0  0  0  0  0  0  0999 V2000
    1.1450    6.1261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5133    6.4225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9397    7.7526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0043    8.7833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6463    8.4891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2224    7.1671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6455    5.5943    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7793    6.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3486    7.7477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1743    8.8783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7462   10.2184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6422    4.1943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4281    3.4972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2108    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4193   10.6651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8774   11.0316    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2075    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1622    8.5351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5994    7.2051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6662    6.1615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2958    6.4479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8586    7.7739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7918    8.8215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1660    5.6211    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0223    6.4427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4337    7.7595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6028    8.8863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0099   10.1943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3365   10.6415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  3  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 11 16  2  0  0  0  0
 11 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 20  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 24  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 17 30  1  0  0  0  0
 10 29  2  0  0  0  0
M  END
>  <Mol_ID> (1,452)
2925

>  <Formula> (1,452)
C25H24N4O2

>  <MolWeight> (1,452)
412.48366

>  <Cat> (1,452)
S7208

>  <Name> (1,452)
Bisindolylmaleimide I (GF109203X)

>  <Synonyms> (1,452)
GO 6850

>  <Target> (1,452)
PKC

>  <Form> (1,452)
Free Base

>  <CAS> (1,452)
133052-90-1

>  <URL> (1,452)
http://www.selleckchem.com/products/gf109203x.html

$$$$
Ro5203280.cdx
csChFnd80/03062013462D

 39 43  0  0  0  0  0  0  0  0999 V2000
    7.2746    5.8939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.4939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    3.7939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.4939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.8939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    6.5939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.5939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.8939    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.9939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.5939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.3939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.6939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.7939    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.4939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    3.7939    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.4939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    5.8939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    6.5939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    5.8939    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.9939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.6939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.9939    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.5939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.8939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.6939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6438    3.6210    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.0087    3.9326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6161    5.1939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0087    6.4553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6438    6.7668    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.3323    8.1317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8816    7.5498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6061    6.1839    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.9684    4.8316    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.3323    2.2561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0449    1.7059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1704    0.3115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5353    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2534    1.2018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  1  0  0  0  0
  3 11  1  0  0  0  0
 11 12  1  0  0  0  0
  4 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 10 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 10  1  0  0  0  0
 22 25  1  0  0  0  0
 16 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 17  1  0  0  0  0
 30 31  1  0  0  0  0
 29 32  2  0  0  0  0
 28 33  1  0  0  0  0
 28 34  1  0  0  0  0
 26 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 35  1  0  0  0  0
M  END
>  <Mol_ID> (1,453)
2926

>  <Formula> (1,453)
C27H35F2N7O3

>  <MolWeight> (1,453)
543.6087064

>  <Cat> (1,453)
S7248

>  <Name> (1,453)
Ro3280

>  <Synonyms> (1,453)
Ro5203280

>  <Target> (1,453)
PLK

>  <Form> (1,453)
Free Base

>  <CAS> (1,453)
1062243-51-9

>  <URL> (1,453)
http://www.selleckchem.com/products/ro3280.html

$$$$
PJ34.cdx
csChFnd80/03062013462D

 23 24  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8142    4.2576    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 10  1  0  0  0  0
  8 13  2  0  0  0  0
  9 14  1  0  0  0  0
  9 13  1  0  0  0  0
 10 15  2  0  0  0  0
 11 16  2  0  0  0  0
 12 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 17 21  2  0  0  0  0
 19 22  1  0  0  0  0
 19 23  1  0  0  0  0
M  END
>  <Mol_ID> (1,454)
2927

>  <Formula> (1,454)
C17H18ClN3O2

>  <MolWeight> (1,454)
331.79672

>  <Cat> (1,454)
S7300

>  <Name> (1,454)
PJ34 hcl

>  <Synonyms> (1,454)
N/A

>  <Target> (1,454)
PARP

>  <Form> (1,454)
Hydrochloride

>  <CAS> (1,454)
344458-15-7

>  <URL> (1,454)
http://www.selleckchem.com/products/pj34-hcl.html

$$$$
LM-3146 BAY 11-7085.cdx
csChFnd80/03062013462D

 17 17  0  0  0  0  0  0  0  0999 V2000
    4.9642    3.4622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9718    2.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7417    4.1784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7975    1.3898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5518    3.4488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5694    2.0570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3570    1.3570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2018    0.5648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1769    4.1617    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.3891    3.4612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6018    4.1607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8139    3.4602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0264    2.7602    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1835    5.1551    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1703    5.1551    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9934    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  2  0  0  0  0
  4  6  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  1  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
  9 14  2  0  0  0  0
  9 15  2  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
 12 13  3  0  0  0  0
M  END
>  <Mol_ID> (1,455)
2928

>  <Formula> (1,455)
C13H15NO2S

>  <MolWeight> (1,455)
249.3287

>  <Cat> (1,455)
S7352

>  <Name> (1,455)
Bay 11-7085

>  <Synonyms> (1,455)
Bay 11-7083

>  <Target> (1,455)
I¦ÊB/IKK

>  <Form> (1,455)
Free Base

>  <CAS> (1,455)
196309-76-9

>  <URL> (1,455)
http://www.selleckchem.com/products/bay-11-7085.html

$$$$
JNK Inhibitor IX.cdx
csChFnd80/03062013462D

 24 27  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    0.2674    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1890    3.8641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6216    5.1956    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9792    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6792    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0792    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9792    3.8249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7792    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1792    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8792    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1792    3.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7792    3.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8792    5.0373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1792    6.2497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7792    6.2497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0792    5.0373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  9 10  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 14  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 20  1  0  0  0  0
 10 11  3  0  0  0  0
M  END
>  <Mol_ID> (1,456)
2929

>  <Formula> (1,456)
C20H16N2OS

>  <MolWeight> (1,456)
332.41884

>  <Cat> (1,456)
S7508

>  <Name> (1,456)
JNK inhibitor IX

>  <Synonyms> (1,456)
TCS JNK 5a

>  <Target> (1,456)
JNK

>  <Form> (1,456)
Free Base

>  <CAS> (1,456)
312917-14-9

>  <URL> (1,456)
http://www.selleckchem.com/products/jnk-inhibitor-ix.html

$$$$
Nutlin-3b.cdx
csChFnd80/03062013462D

 40 44  0  0  0  0  0  0  0  0999 V2000
    5.9435    6.3874    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9435    4.9874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2750    4.5547    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0979    5.6874    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2750    6.8200    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7061    8.1469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4930    5.6874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0755    8.4379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5081    9.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5713   10.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2019   10.5187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7693    9.1873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1930    4.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5930    4.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2930    5.6874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5930    6.8998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1930    6.8998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0025   12.1367    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   13.6882    5.6874    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8148    7.2074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5403    6.6400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9606    8.5949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8148    4.1673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5358    4.7368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4032    3.9139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5496    2.5215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8285    1.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9611    2.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4209    1.7015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2357    2.2075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3815    0.8200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2528    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6560    0.2526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5667    0.3140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4077    7.4629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1287    6.8934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9824    5.5011    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1150    4.6782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3939    5.2476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.7135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  6  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  6  1  0  0  0  0
  7 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17  7  1  0  0  0  0
 10 18  1  0  0  0  0
 15 19  1  0  0  0  0
  1 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
  2 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
 26 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 29 34  1  0  0  0  0
 21 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 21  1  0  0  0  0
 36 40  2  0  0  0  0
  4  7  1  1  0  0  0
  5  6  1  1  0  0  0
M  END
>  <Mol_ID> (1,457)
2930

>  <Formula> (1,457)
C30H30Cl2N4O4

>  <MolWeight> (1,457)
581.4896

>  <Cat> (1,457)
S8065

>  <Name> (1,457)
Nutlin-3b

>  <Synonyms> (1,457)
(+)-Nutlin-3

>  <Target> (1,457)
Mdm2

>  <Form> (1,457)
Free Base

>  <CAS> (1,457)
675576-97-3

>  <URL> (1,457)
http://www.selleckchem.com/products/nutlin-3b.html

$$$$
Cerdulatinib (PRT-062070).cdx
csChFnd80/03062013462D

 32 34  0  0  0  0  0  0  0  0999 V2000
   12.1244    3.5174    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    1.4174    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.1174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    3.5174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.4174    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    1.4174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2174    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6174    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3174    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.7174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7772    6.6798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    5.6174    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.3174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4244    7.5299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7244    6.3174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    4.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    3.5174    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    5.6174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2315    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  8  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 14  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 20 23  2  0  0  0  0
 20 24  2  0  0  0  0
  6 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 26  1  0  0  0  0
  5 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
M  END
>  <Mol_ID> (1,458)
2933

>  <Formula> (1,458)
C20H28ClN7O3S

>  <MolWeight> (1,458)
481.99942

>  <Cat> (1,458)
S7634

>  <Name> (1,458)
Cerdulatinib (PRT062070, PRT2070)

>  <Synonyms> (1,458)
N/A

>  <Target> (1,458)
JAK

>  <Form> (1,458)
Hydrochloride

>  <CAS> (1,458)
1369761-01-2

>  <URL> (1,458)
http://www.selleckchem.com/products/cerdulatinib-prt062070-prt2070.html

$$$$
CID755673.cdx
csChFnd80/03062013462D

 16 18  0  0  0  0  0  0  0  0999 V2000
    3.1331    1.7897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5331    1.7897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9657    3.1212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8331    3.9441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7005    3.1212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4699    0.7493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8393    1.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2719    2.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3351    3.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3898    3.6131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1879    2.8951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9675    0.4958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3619    0.6213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2643    5.0075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7761    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  2  0  0  0  0
  2  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  3  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14  1  1  0  0  0  0
 10 15  2  0  0  0  0
  7 16  1  0  0  0  0
M  END
>  <Mol_ID> (1,459)
2934

>  <Formula> (1,459)
C12H11NO3

>  <MolWeight> (1,459)
217.22064

>  <Cat> (1,459)
S7188

>  <Name> (1,459)
CID755673

>  <Synonyms> (1,459)
N/A

>  <Target> (1,459)
Others

>  <Form> (1,459)
Free Base

>  <CAS> (1,459)
521937-07-5

>  <URL> (1,459)
http://www.selleckchem.com/products/cid755673.html

$$$$
RG7388.cdx
csChFnd80/03062013462D

 42 45  0  0  0  0  0  0  0  0999 V2000
    5.2779    4.1626    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5635    2.7916    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9558    2.6394    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5303    3.9166    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4931    4.8577    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.6490    1.4282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0445    1.4228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4401    1.4175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0392    0.0273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0499    2.8184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6443    6.2451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9214    6.8078    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5184    7.0697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0726    8.1952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3541    8.7599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5058   10.1521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3760   10.9796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0945   10.4149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9428    9.0227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5272   12.3670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8043   12.9297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4013   13.1916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4800    7.9353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7571    8.4981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6228    4.9058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4823    6.2993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2052    6.8742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0687    6.0554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2098    4.6620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4869    4.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6139    7.1160    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0638    8.2626    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.5583    1.3956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1751    2.6502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3563    3.7867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9629    3.6456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3884    2.3689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2073    1.2323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6003    1.3731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4169    0.2415    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2274    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.5529    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  3  6  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  5 11  1  6  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 15 23  1  0  0  0  0
 23 24  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 25  1  0  0  0  0
 26 31  1  0  0  0  0
 27 32  1  0  0  0  0
  2 33  1  1  0  0  0
  2 34  1  6  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 34  1  0  0  0  0
 39 40  1  0  0  0  0
 37 41  1  0  0  0  0
 33 42  3  0  0  0  0
  1 25  1  1  0  0  0
M  END
>  <Mol_ID> (1,460)
2936

>  <Formula> (1,460)
C31H29Cl2F2N3O4

>  <MolWeight> (1,460)
616.4824664

>  <Cat> (1,460)
S7205

>  <Name> (1,460)
Idasanutlin (RG-7388)

>  <Synonyms> (1,460)
N/A

>  <Target> (1,460)
Mdm2

>  <Form> (1,460)
Free Base

>  <CAS> (1,460)
1229705-06-9

>  <URL> (1,460)
http://www.selleckchem.com/products/idasanutlin-rg-7388.html

$$$$
Hydroxychloroquine sulfate.cdx
csChFnd80/03062013462D

 28 28  0  0  0  0  0  0  0  0999 V2000
    1.2124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9368    5.9602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3368    5.9602    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.7368    5.9602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3368    7.3602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3368    4.5602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 18 22  1  0  0  0  0
 22 23  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 25 28  2  0  0  0  0
M  END
>  <Mol_ID> (1,461)
2937

>  <Formula> (1,461)
C18H28ClN3O5S

>  <MolWeight> (1,461)
433.95002

>  <Cat> (1,461)
S4430

>  <Name> (1,461)
Hydroxychloroquine Sulfate

>  <Synonyms> (1,461)
N/A

>  <Target> (1,461)
Autophagy

>  <Form> (1,461)
Sulfate

>  <CAS> (1,461)
747-36-4

>  <URL> (1,461)
http://www.selleckchem.com/products/hydroxychloroquine-sulfate.html

$$$$
SB225002.cdx
csChFnd80/03062013462D

 21 22  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
  8 16  2  0  0  0  0
  1 17  1  0  0  0  0
  5 20  1  0  0  0  0
 11 21  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
M  END
>  <Mol_ID> (1,462)
2938

>  <Formula> (1,462)
C13H10BrN3O4

>  <MolWeight> (1,462)
352.1402

>  <Cat> (1,462)
S7651

>  <Name> (1,462)
SB225002

>  <Synonyms> (1,462)
N/A

>  <Target> (1,462)
CXCR

>  <Form> (1,462)
Free Base

>  <CAS> (1,462)
182498-32-4

>  <URL> (1,462)
http://www.selleckchem.com/products/sb225002.html

$$$$
MI-2 (Menin-MLL inhibitor).cdx
csChFnd80/03062013462D

 25 28  0  0  0  0  0  0  0  0999 V2000
    0.7665    7.0467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7665    5.6467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9790    4.9467    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1914    5.6467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1914    7.0467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9790    7.7467    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9790    9.1467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1914    9.8467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1914   11.2467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9790   11.9467    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7665   11.2467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7665    9.8467    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5229    9.4141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3458   10.5467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5229   11.6793    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.7458   10.5467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4458   11.7591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8458   11.7591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9790    3.5467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8463    2.7238    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2790    1.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6790    1.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1116    2.7238    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
  8 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15  9  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
  3 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 19  2  0  0  0  0
 21 24  1  0  0  0  0
 25 21  1  0  0  0  0
M  END
>  <Mol_ID> (1,463)
2939

>  <Formula> (1,463)
C18H25N5S2

>  <MolWeight> (1,463)
375.5546

>  <Cat> (1,463)
S7618

>  <Name> (1,463)
MI-2 (Menin-MLL inhibitor)

>  <Synonyms> (1,463)
N/A

>  <Target> (1,463)
Histone Methyltransferase

>  <Form> (1,463)
Free Base

>  <CAS> (1,463)
1271738-62-5

>  <URL> (1,463)
http://www.selleckchem.com/products/mi-2-menin-mll-inhibitor.html

$$$$
PF-06463922.cdx
csChFnd80/03062013462D

 30 33  0  0  0  0  0  0  0  0999 V2000
    4.0363    2.5698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7402    2.5618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7327    3.5492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0988    4.8997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7407    6.2531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7533    7.2456    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4028    7.6117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0494    7.2536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0569    6.2662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6909    4.9157    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0489    3.5623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4071    9.0068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6905    8.6069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3392    8.9727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3467    7.9853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7055    6.6321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.3498    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.4542    8.4519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2957    4.9200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9040    2.7837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9939    3.6611    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4963    4.8997    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0363    1.0402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3609    0.2755    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6856    1.0402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3609    3.3346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7144    0.2770    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3438    3.3086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9730    1.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0410    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  1 11  1  0  0  0  0
  7 12  2  0  0  0  0
  8 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16  9  1  0  0  0  0
 15 17  1  0  0  0  0
  6 18  1  0  0  0  0
 10 19  1  6  0  0  0
  3 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22  4  2  0  0  0  0
  1 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25  2  1  0  0  0  0
  2 26  2  0  0  0  0
 26  1  1  0  0  0  0
 23 27  1  0  0  0  0
 21 28  1  0  0  0  0
 20 29  1  0  0  0  0
 29 30  3  0  0  0  0
M  END
>  <Mol_ID> (1,464)
2941

>  <Formula> (1,464)
C21H19FN6O2

>  <MolWeight> (1,464)
406.4129632

>  <Cat> (1,464)
S7536

>  <Name> (1,464)
PF-06463922

>  <Synonyms> (1,464)
N/A

>  <Target> (1,464)
ALK

>  <Form> (1,464)
Free Base

>  <CAS> (1,464)
1454846-35-5

>  <URL> (1,464)
http://www.selleckchem.com/products/pf-06463922.html

$$$$
DTP3.cdx
csChFnd80/03062013462D

 38 39  0  0  0  0  0  0  0  0999 V2000
    0.0000    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4870    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1244    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870   11.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  2 13  2  0  0  0  0
  4 14  1  6  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 18 21  1  0  0  0  0
  5 22  2  0  0  0  0
  7 23  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
  8 30  2  0  0  0  0
 10 31  1  6  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 32  1  0  0  0  0
 11 38  2  0  0  0  0
M  END
>  <Mol_ID> (1,465)
2942

>  <Formula> (1,465)
C26H35N7O5

>  <MolWeight> (1,465)
525.6

>  <Cat> (1,465)
S7637

>  <Name> (1,465)
DTP3

>  <Synonyms> (1,465)
N/A

>  <Target> (1,465)
JNK

>  <Form> (1,465)
Free Base

>  <CAS> (1,465)
no

>  <URL> (1,465)
http://www.selleckchem.com/products/dtp3.html

$$$$
RBC8.cdx
csChFnd80/03062013462D

 32 36  0  0  0  0  0  0  0  0999 V2000
    5.3682    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3682    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5806    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7930    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7930    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5806    2.8000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.0367    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2138    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0367    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0055    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2165    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0055    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6041    3.8641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5408    4.9045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1082    6.2360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7388    6.5271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8020    5.4867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2347    4.1552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3062    7.8585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    8.1496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.1092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4326    5.7777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5806    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7930    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7930    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5806    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3682    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3682    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1557    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1557    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0055    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2179    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  2  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  3  0  0  0  0
  4 12  1  0  0  0  0
  7 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
  6 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 24 31  1  0  0  0  0
 31 32  1  0  0  0  0
M  END
>  <Mol_ID> (1,466)
2945

>  <Formula> (1,466)
C25H20N4O3

>  <MolWeight> (1,466)
424.4513

>  <Cat> (1,466)
S7606

>  <Name> (1,466)
RBC8

>  <Synonyms> (1,466)
N/A

>  <Target> (1,466)
Others

>  <Form> (1,466)
Free Base

>  <CAS> (1,466)
361185-42-4

>  <URL> (1,466)
http://www.selleckchem.com/products/rbc8.html

$$$$
SP2509.cdx
csChFnd80/03062013462D

 29 31  0  0  0  0  0  0  0  0999 V2000
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.8000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6368    4.0124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0368    1.5876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  2  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 21  1  0  0  0  0
 20 27  2  0  0  0  0
 20 28  2  0  0  0  0
 13 29  2  0  0  0  0
M  END
>  <Mol_ID> (1,467)
2946

>  <Formula> (1,467)
C19H20ClN3O5S

>  <MolWeight> (1,467)
437.8972

>  <Cat> (1,467)
S7680

>  <Name> (1,467)
SP2509

>  <Synonyms> (1,467)
N/A

>  <Target> (1,467)
Histone Demethylase

>  <Form> (1,467)
Free Base

>  <CAS> (1,467)
1423715-09-6

>  <URL> (1,467)
http://www.selleckchem.com/products/sp2509.html

$$$$
GSK1324726A (I-BET726).cdx
csChFnd80/03062013462D

 31 34  0  0  0  0  0  0  0  0999 V2000
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.1000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
  3 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
  2 23  1  1  0  0  0
  6 24  1  1  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 25  1  0  0  0  0
 28 31  1  0  0  0  0
M  END
>  <Mol_ID> (1,468)
2947

>  <Formula> (1,468)
C25H23ClN2O3

>  <MolWeight> (1,468)
434.91472

>  <Cat> (1,468)
S7620

>  <Name> (1,468)
GSK1324726A (I-BET726)

>  <Synonyms> (1,468)
N/A

>  <Target> (1,468)
Epigenetic Reader Domain

>  <Form> (1,468)
Free Base

>  <CAS> (1,468)
1300031-52-0

>  <URL> (1,468)
http://www.selleckchem.com/products/gsk1324726a-i-bet726.html

$$$$
Lomitapide mesylate.cdx
csChFnd80/03062013462D

 55 59  0  0  0  0  0  0  0  0999 V2000
    6.5075    1.8856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9075    1.8856    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.3075    1.8856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9075    3.2856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9075    0.4856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7694    6.0622    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4694    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8694    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5694    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8694    7.2746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4694    7.2746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9694    6.0622    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.6694    7.2746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0694    7.2746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7694    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1694    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8694    7.2746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1694    8.4871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7694    8.4871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0694    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9694    8.4871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5694    8.4870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1694    8.4870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6694    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9694    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6694    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0694    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7694    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9694    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2694    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.7570    1.9124    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.1818    0.5124    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    8.7781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    7.5657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0368    6.5253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3157    7.0947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    9.9906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    9.9906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.7781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    7.5657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8904    5.1330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0231    4.3101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3020    4.8795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4484    6.2718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3157    9.8794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1831   10.7023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5947   10.4488    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7411   11.8411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2694    7.2746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6694    7.2746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3694    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0540   12.3270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2898   13.7070    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.1313   11.4329    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.3670   12.8129    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11  6  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 15 20  1  0  0  0  0
 13 21  2  0  0  0  0
 22 23  1  0  0  0  0
 20 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 20  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 23 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 23  1  0  0  0  0
 33 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 34  1  0  0  0  0
 35 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 36  1  0  0  0  0
 23 45  1  0  0  0  0
 45 46  2  0  0  0  0
 45 47  1  0  0  0  0
 47 48  1  0  0  0  0
 22 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51  6  1  0  0  0  0
 48 52  1  0  0  0  0
 52 53  1  0  0  0  0
 52 54  1  0  0  0  0
 52 55  1  0  0  0  0
M  END
>  <Mol_ID> (1,469)
2948

>  <Formula> (1,469)
C40H41F6N3O5S

>  <MolWeight> (1,469)
789.8260592

>  <Cat> (1,469)
S7633

>  <Name> (1,469)
Lomitapide Mesylate

>  <Synonyms> (1,469)
N/A

>  <Target> (1,469)
Others

>  <Form> (1,469)
Mesylate

>  <CAS> (1,469)
202914-84-9

>  <URL> (1,469)
http://www.selleckchem.com/products/lomitapide-mesylate.html

$$$$
EI1.cdx
csChFnd80/03062013462D

 29 31  0  0  0  0  0  0  0  0999 V2000
    2.4165    5.4936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    4.0936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    3.3936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.0936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    5.4936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    6.1936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1728    3.6610    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9957    4.7936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1728    5.9262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6039    2.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6174    1.3476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9515    1.9730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9785    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3126    0.6254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    3.3960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6985    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    7.5887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    8.2863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    8.2863    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    7.5887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    8.2863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    7.5863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    8.2863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    9.6863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660   10.3863    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    9.6863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453   10.3839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867   10.3839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    6.1912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
  2 15  1  0  0  0  0
 15 16  3  0  0  0  0
  6 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 21  1  0  0  0  0
 26 27  2  0  0  0  0
 24 28  1  0  0  0  0
 22 29  1  0  0  0  0
M  END
>  <Mol_ID> (1,470)
2950

>  <Formula> (1,470)
C23H26N4O2

>  <MolWeight> (1,470)
390.47814

>  <Cat> (1,470)
S7611

>  <Name> (1,470)
EI1

>  <Synonyms> (1,470)
N/A

>  <Target> (1,470)
Histone Methyltransferase

>  <Form> (1,470)
Free Base

>  <CAS> (1,470)
1418308-27-6

>  <URL> (1,470)
http://www.selleckchem.com/products/ei1.html

$$$$
ML141.cdx
csChFnd80/03062013462D

 29 32  0  0  0  0  0  0  0  0999 V2000
    6.0496    5.5159    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1959    4.1235    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5653    3.8325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2653    5.0449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3285    6.0853    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.6186    7.4499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9501    7.8826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2411    9.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2007   10.1888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8693    9.7561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5782    8.3867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4908   11.5534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4066   12.4314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1328    2.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.2134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    7.6134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    8.3134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    7.6134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    6.2134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    5.5134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    8.3110    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.0086    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3099    1.4253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8793    0.1463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2716    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0945    1.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5251    2.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5107    7.1028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9058    9.5192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  6  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
  3 14  1  0  0  0  0
  1 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 14 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 14  1  0  0  0  0
 21 28  2  0  0  0  0
 21 29  2  0  0  0  0
M  END
>  <Mol_ID> (1,471)
2951

>  <Formula> (1,471)
C22H21N3O3S

>  <MolWeight> (1,471)
407.48544

>  <Cat> (1,471)
S7686

>  <Name> (1,471)
ML141

>  <Synonyms> (1,471)
CID-2950007

>  <Target> (1,471)
Rho

>  <Form> (1,471)
Free Base

>  <CAS> (1,471)
71203-35-5

>  <URL> (1,471)
http://www.selleckchem.com/products/ml141.html

$$$$
BRD4770.cdx
csChFnd80/03062013462D

 31 34  0  0  0  0  0  0  0  0999 V2000
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937    1.6674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937    3.9326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6166    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3166    1.5876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6166    0.3751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7166    1.5876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8263    5.2641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1957    5.5552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6283    6.8867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9977    7.1777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9345    6.1373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3039    6.4284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7365    7.7599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7997    8.8003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4303    8.5092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4166    0.3751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8166    0.3751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5166    1.5876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8166    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4166    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 10 13  2  0  0  0  0
  8 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
  9 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 21  1  0  0  0  0
 17 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 17  1  0  0  0  0
M  END
>  <Mol_ID> (1,472)
2952

>  <Formula> (1,472)
C25H23N3O3

>  <MolWeight> (1,472)
413.46842

>  <Cat> (1,472)
S7591

>  <Name> (1,472)
BRD4770

>  <Synonyms> (1,472)
N/A

>  <Target> (1,472)
Histone Methyltransferase

>  <Form> (1,472)
Free Base

>  <CAS> (1,472)
1374601-40-7

>  <URL> (1,472)
http://www.selleckchem.com/products/brd4770.html

$$$$
PX-478 2HCl.cdx
csChFnd80/03062013462D

 22 20  0  0  0  0  0  0  0  0999 V2000
   25.5043    4.9328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5043    3.5328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7168    2.8328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9292    3.5328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9292    4.9328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7168    5.6328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2919    2.8328    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   29.1417    5.6328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.3541    4.9328    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   31.5665    5.6328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.7790    4.9328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.5665    7.0328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.3541    3.5328    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.1444    3.6347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4890    2.1068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2651    5.0295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1176    5.8315    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   25.4811    0.7068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6896    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   23.5275    1.6599    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.7222   25.9837    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   25.9837    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
  9 13  1  1  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
  7 20  1  0  0  0  0
M  END
>  <Mol_ID> (1,473)
2953

>  <Formula> (1,473)
C13H20Cl4N2O3

>  <MolWeight> (1,473)
394.1215

>  <Cat> (1,473)
S7612

>  <Name> (1,473)
PX-478 2HCl

>  <Synonyms> (1,473)
N/A

>  <Target> (1,473)
HIF

>  <Form> (1,473)
Dihydrochlorid

>  <CAS> (1,473)
685898-44-6

>  <URL> (1,473)
http://www.selleckchem.com/products/px-478-2hcl.html

$$$$
S7668-Picropodophyllin (PPP).cdx
csChFnd80/03062013462D

 32 36  0  0  0  0  0  0  0  0999 V2000
    2.1544    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    8.8326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    6.5674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    6.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0041    7.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0041    8.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7917    9.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3356    6.5674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1585    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3356    8.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917   10.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4290    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7682    5.2359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1505    9.7923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1505    5.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  2  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  5  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 12  1  0  0  0  0
 10 17  1  6  0  0  0
 13 18  1  6  0  0  0
 17 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 17  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 21 26  1  0  0  0  0
 26 27  1  0  0  0  0
 20 28  1  0  0  0  0
 28 29  1  0  0  0  0
 14 30  2  0  0  0  0
 12 31  1  6  0  0  0
 11 32  1  6  0  0  0
M  END
>  <Mol_ID> (1,474)
2954

>  <Formula> (1,474)
C22H22O8

>  <MolWeight> (1,474)
414.40528

>  <Cat> (1,474)
S7668

>  <Name> (1,474)
Picropodophyllin (PPP)

>  <Synonyms> (1,474)
AXL1717

>  <Target> (1,474)
IGF-1R

>  <Form> (1,474)
Free Base

>  <CAS> (1,474)
477-47-4

>  <URL> (1,474)
http://www.selleckchem.com/products/picropodophyllin-ppp.html

$$$$
YK-4-279.cdx
csChFnd80/03062013462D

 24 26  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.5903    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    1.6625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    3.9278    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.1889    5.2023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    4.6253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    6.0205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    6.7180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1728    6.7180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3852    6.0180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5977    6.7180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5977    8.1181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3852    8.8181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1728    8.1181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8059    8.8156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0141    8.1181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9744    2.7951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11  5  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 10 24  2  0  0  0  0
M  END
>  <Mol_ID> (1,475)
2955

>  <Formula> (1,475)
C17H13Cl2NO4

>  <MolWeight> (1,475)
366.19542

>  <Cat> (1,475)
S7679

>  <Name> (1,475)
YK-4-279

>  <Synonyms> (1,475)
N/A

>  <Target> (1,475)
DNA/RNA Synthesis

>  <Form> (1,475)
Free Base

>  <CAS> (1,475)
1037184-44-3

>  <URL> (1,475)
http://www.selleckchem.com/products/yk-4-279.html

$$$$
Reversine.cdx
csChFnd80/03062013462D

 29 33  0  0  0  0  0  0  0  0999 V2000
    8.4870    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2434    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0663    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2434    2.5326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  1  0  0  0  0
  2 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 19  1  0  0  0  0
 11 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 11  1  0  0  0  0
M  END
>  <Mol_ID> (1,476)
2956

>  <Formula> (1,476)
C21H27N7O

>  <MolWeight> (1,476)
393.48538

>  <Cat> (1,476)
S7588

>  <Name> (1,476)
Reversine

>  <Synonyms> (1,476)
N/A

>  <Target> (1,476)
Adenosine Receptor

>  <Form> (1,476)
Free Base

>  <CAS> (1,476)
656820-32-5

>  <URL> (1,476)
http://www.selleckchem.com/products/reversine.html

$$$$
CAY10603.cdx
csChFnd80/03062013462D

 32 33  0  0  0  0  0  0  0  0999 V2000
    5.5570    1.2272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2549    0.0053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6598    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3668    1.2114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6689    2.4333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2640    2.4386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1570    1.2272    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4559    2.4416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1671    3.6735    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0785    2.4416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3622    3.6822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1808    5.0859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7235    4.1589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7667    1.2114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5882    0.0691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9260    0.4982    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9312    1.9031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5968    2.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0669    2.7218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3438    2.1475    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.4795    2.9662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7563    2.3920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8920    3.2106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1688    2.6364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3045    3.4551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9258    4.1146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.5813    2.8808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7170    3.6995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5759    5.0924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.9938    3.1253    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.1295    3.9439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
  4 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 15  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 20 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
M  END
>  <Mol_ID> (1,477)
2957

>  <Formula> (1,477)
C22H30N4O6

>  <MolWeight> (1,477)
446.4968

>  <Cat> (1,477)
S7596

>  <Name> (1,477)
CAY10603

>  <Synonyms> (1,477)
N/A

>  <Target> (1,477)
HDAC

>  <Form> (1,477)
Free Base

>  <CAS> (1,477)
1045792-66-2

>  <URL> (1,477)
http://www.selleckchem.com/products/cay10603.html

$$$$
SU 9516.cdx
csChFnd80/03062013462D

 18 20  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1812    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1812    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6138    3.8641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9832    4.1552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0237    3.2184    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2361    3.9184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9450    5.2878    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5527    5.4341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4041    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 11  2  0  0  0  0
  8 16  2  0  0  0  0
  1 17  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
>  <Mol_ID> (1,478)
2958

>  <Formula> (1,478)
C13H11N3O2

>  <MolWeight> (1,478)
241.24534

>  <Cat> (1,478)
S7636

>  <Name> (1,478)
SU9516

>  <Synonyms> (1,478)
N/A

>  <Target> (1,478)
CDK

>  <Form> (1,478)
Free Base

>  <CAS> (1,478)
377090-84-1

>  <URL> (1,478)
http://www.selleckchem.com/products/su9516.html

$$$$
Piperlongumine.cdx
csChFnd80/03062013462D

 23 24  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  2  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 14 19  1  0  0  0  0
 19 20  1  0  0  0  0
 13 21  1  0  0  0  0
 21 22  1  0  0  0  0
  8 23  2  0  0  0  0
M  END
>  <Mol_ID> (1,479)
2959

>  <Formula> (1,479)
C17H19NO5

>  <MolWeight> (1,479)
317.33646

>  <Cat> (1,479)
S7551

>  <Name> (1,479)
Piperlongumine

>  <Synonyms> (1,479)
PPLGM

>  <Target> (1,479)
ROS,CRM

>  <Form> (1,479)
Free Base

>  <CAS> (1,479)
20069-09-4

>  <URL> (1,479)
http://www.selleckchem.com/products/piperlongumine.html

$$$$
AT13148.cdx
csChFnd80/03062013462D

 22 24  0  0  0  0  0  0  0  0999 V2000
    2.8579    5.8840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1911    4.6530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9238    3.4601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3233    3.4982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9901    4.7292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2574    5.9221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2571    2.2290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8692    2.0449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6148    0.6668    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8458    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8611    0.9660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9241    7.1532    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6931    7.8199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5909    8.3842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1551    6.4864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3481    7.2191    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6550    9.2194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4240    9.8862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2310    9.1534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2691    7.7540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5001    7.0872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.8202    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  7  1  0  0  0  0
  6 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  1  0  0  0
 12 15  1  6  0  0  0
 15 16  1  0  0  0  0
 13 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 13  1  0  0  0  0
 19 22  1  0  0  0  0
M  END
>  <Mol_ID> (1,480)
2960

>  <Formula> (1,480)
C17H16ClN3O

>  <MolWeight> (1,480)
313.78144

>  <Cat> (1,480)
S7563

>  <Name> (1,480)
AT13148

>  <Synonyms> (1,480)
N/A

>  <Target> (1,480)
Akt

>  <Form> (1,480)
Free Base

>  <CAS> (1,480)
1056901-62-2

>  <URL> (1,480)
http://www.selleckchem.com/products/at13148.html

$$$$
LMK-235.cdx
csChFnd80/03062013462D

 21 21  0  0  0  0  0  0  0  0999 V2000
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  3  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
  9 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 17 21  2  0  0  0  0
M  END
>  <Mol_ID> (1,481)
2961

>  <Formula> (1,481)
C15H22N2O4

>  <MolWeight> (1,481)
294.34618

>  <Cat> (1,481)
S7569

>  <Name> (1,481)
LMK-235

>  <Synonyms> (1,481)
N/A

>  <Target> (1,481)
HDAC

>  <Form> (1,481)
Free Base

>  <CAS> (1,481)
1418033-25-6

>  <URL> (1,481)
http://www.selleckchem.com/products/lmk-235.html

$$$$
BMH-21.cdx
csChFnd80/03062013462D

 27 30  0  0  0  0  0  0  0  0999 V2000
    2.4249    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   10.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 10 19  2  0  0  0  0
  3 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
M  END
>  <Mol_ID> (1,482)
2963

>  <Formula> (1,482)
C21H20N4O2

>  <MolWeight> (1,482)
360.4091

>  <Cat> (1,482)
S7718

>  <Name> (1,482)
BMH-21

>  <Synonyms> (1,482)
N/A

>  <Target> (1,482)
DNA/RNA Synthesis

>  <Form> (1,482)
Free Base

>  <CAS> (1,482)
896705-16-1

>  <URL> (1,482)
http://www.selleckchem.com/products/bmh-21.html

$$$$
PND-1186 (VS-471).cdx
csChFnd80/03062013462D

 36 39  0  0  0  0  0  0  0  0999 V2000
    4.2000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    4.8497    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    4.8497    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    6.0622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    4.8497    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    7.2746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    8.4870    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.5124    7.9746    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0876    6.5746    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    2.4249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7000    2.4249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.4000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5000    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  8 11  2  0  0  0  0
  7 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 14 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 26 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 31  1  0  0  0  0
M  END
>  <Mol_ID> (1,483)
2964

>  <Formula> (1,483)
C25H26F3N5O3

>  <MolWeight> (1,483)
501.5008496

>  <Cat> (1,483)
S7653

>  <Name> (1,483)
PND-1186 (VS-4718)

>  <Synonyms> (1,483)
SR-2156

>  <Target> (1,483)
FAK

>  <Form> (1,483)
Free Base

>  <CAS> (1,483)
1061353-68-1

>  <URL> (1,483)
http://www.selleckchem.com/products/pnd-1186-vs-4718.html

$$$$
Defactinib.cdx
csChFnd80/03062013462D

 35 37  0  0  0  0  0  0  0  0999 V2000
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.6000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  1  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  4 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
  7 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 24  1  0  0  0  0
 25 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  2  0  0  0  0
 31 35  2  0  0  0  0
M  END
>  <Mol_ID> (1,484)
2965

>  <Formula> (1,484)
C20H21F3N8O3S

>  <MolWeight> (1,484)
510.4927496

>  <Cat> (1,484)
S7654

>  <Name> (1,484)
Defactinib (VS-6063, PF-04554878)

>  <Synonyms> (1,484)
VS-6063, PF-04554878

>  <Target> (1,484)
FAK

>  <Form> (1,484)
Free Base

>  <CAS> (1,484)
1073154-85-4

>  <URL> (1,484)
http://www.selleckchem.com/products/defactinib.html

$$$$
TAI-1.cdx
csChFnd80/03062013462D

 31 34  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9784    2.2306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9152    3.2710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2152    4.4834    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.8458    4.1923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3076    3.1246    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.8770    1.8457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0541    0.7130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2693    1.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8388    0.4204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2311    0.2740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0540    1.4066    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.4846    2.6856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0922    2.8320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 13 15  1  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 17  2  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 25  1  0  0  0  0
  7 31  1  0  0  0  0
M  END
>  <Mol_ID> (1,485)
2966

>  <Formula> (1,485)
C24H21N3O3S

>  <MolWeight> (1,485)
431.50684

>  <Cat> (1,485)
S7495

>  <Name> (1,485)
TAI-1

>  <Synonyms> (1,485)
N/A

>  <Target> (1,485)
Microtubule Associated

>  <Form> (1,485)
Free Base

>  <CAS> (1,485)
1334921-03-7

>  <URL> (1,485)
http://www.selleckchem.com/products/tai-1.html

$$$$
MS436.cdx
csChFnd80/03062013462D

 27 29  0  0  0  0  0  0  0  0999 V2000
    5.5932    3.6233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2910    2.4096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6910    2.4071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3932    3.6183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6953    4.8320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2953    4.8345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7883    3.6159    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4880    4.8229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8831    4.8204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5810    3.6067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9810    3.6043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6831    4.8155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9853    6.0291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5853    6.0316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0783    4.8130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6764    2.3948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8898    7.2411    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1980    3.6257    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8029    3.6282    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2005    5.0208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1956    2.2306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1032    2.4212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7032    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7032    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1032    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8064    1.2143    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 12 15  1  0  0  0  0
 11 16  1  0  0  0  0
 14 17  1  0  0  0  0
  1 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 18 21  2  0  0  0  0
 19 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 22  1  0  0  0  0
M  END
>  <Mol_ID> (1,486)
2967

>  <Formula> (1,486)
C18H17N5O3S

>  <MolWeight> (1,486)
383.42428

>  <Cat> (1,486)
S7305

>  <Name> (1,486)
MS436

>  <Synonyms> (1,486)
N/A

>  <Target> (1,486)
Epigenetic Reader Domain

>  <Form> (1,486)
Free Base

>  <CAS> (1,486)
1395084-25-9

>  <URL> (1,486)
http://www.selleckchem.com/products/ms436.html

$$$$
HPOB.cdx
csChFnd80/03062013462D

 23 24  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
  8 17  1  0  0  0  0
 17 18  1  0  0  0  0
  9 19  2  0  0  0  0
 14 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 20 23  2  0  0  0  0
M  END
>  <Mol_ID> (1,487)
2969

>  <Formula> (1,487)
C17H18N2O4

>  <MolWeight> (1,487)
314.33582

>  <Cat> (1,487)
S7278

>  <Name> (1,487)
HPOB

>  <Synonyms> (1,487)
N/A

>  <Target> (1,487)
HDAC

>  <Form> (1,487)
Free Base

>  <CAS> (1,487)
1429651-50-2

>  <URL> (1,487)
http://www.selleckchem.com/products/hpob.html

$$$$
Poziotinib (HM781-36B, NOV120101).cdx
csChFnd80/03062013462D

 33 36  0  0  0  0  0  0  0  0999 V2000
   10.9119    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    8.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    1.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  2  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 14  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  2  0  0  0  0
  3 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 25  1  0  0  0  0
 30 31  1  0  0  0  0
 29 32  1  0  0  0  0
 28 33  1  0  0  0  0
M  END
>  <Mol_ID> (1,488)
2970

>  <Formula> (1,488)
C23H21Cl2FN4O3

>  <MolWeight> (1,488)
491.3422432

>  <Cat> (1,488)
S7358

>  <Name> (1,488)
Poziotinib (HM781-36B)

>  <Synonyms> (1,488)
NOV120101

>  <Target> (1,488)
EGFR

>  <Form> (1,488)
Free Base

>  <CAS> (1,488)
1092364-38-9

>  <URL> (1,488)
http://www.selleckchem.com/products/poziotinib-hm781-36b.html

$$$$
LY2584702.cdx
csChFnd80/03062013462D

 32 36  0  0  0  0  0  0  0  0999 V2000
    1.2124    5.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.6624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.9624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.6624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.7624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.9624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9961    1.5700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3655    1.2790    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    2.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1287    3.5318    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9349    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4578    2.6377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2807    1.5051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6730    1.6515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2425    2.9304    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4196    4.0630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0272    3.9167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6348    3.0768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4577    1.9441    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.8500    2.0905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4195    3.3694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5966    4.5021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2042    4.3557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8876    5.8715    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.6752    6.5715    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6348    5.6347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.1624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.8624    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.8624    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.5624    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7624    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  7  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 13  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 19  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 24  1  0  0  0  0
  6 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
  1 32  1  0  0  0  0
M  END
>  <Mol_ID> (1,489)
2971

>  <Formula> (1,489)
C21H19F4N7

>  <MolWeight> (1,489)
445.4160728

>  <Cat> (1,489)
S7698

>  <Name> (1,489)
LY2584702

>  <Synonyms> (1,489)
N/A

>  <Target> (1,489)
S6 Kinase

>  <Form> (1,489)
Free Base

>  <CAS> (1,489)
1082949-67-4

>  <URL> (1,489)
http://www.selleckchem.com/products/ly2584702.html

$$$$
ML234.cdx
csChFnd80/03062013462D

 26 28  0  0  0  0  0  0  0  0999 V2000
    0.0000   10.4757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.0757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.3757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.0757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   10.4757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   11.1757    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.3757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.0757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   10.4757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   11.1757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   12.5757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.3757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.9757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.2757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    6.9757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    8.3757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    9.0757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    6.2781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    6.9757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    4.8830    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    4.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    2.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    0.6976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3200    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
 10 11  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
M  END
>  <Mol_ID> (1,490)
2972

>  <Formula> (1,490)
C21H23N3O2

>  <MolWeight> (1,490)
349.42622

>  <Cat> (1,490)
S7296

>  <Name> (1,490)
ML324

>  <Synonyms> (1,490)
N/A

>  <Target> (1,490)
Histone Demethylase

>  <Form> (1,490)
Free Base

>  <CAS> (1,490)
1222800-79-4

>  <URL> (1,490)
http://www.selleckchem.com/products/ml324.html

$$$$
4SC-202.cdx
csChFnd80/03062013462D

 32 35  0  0  0  0  0  0  0  0999 V2000
    4.7437    3.8538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7818    2.4543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0129    1.7876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2058    2.5203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1677    3.9198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9366    4.5865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5931    1.7241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2991    2.2585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3910    1.1929    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1237    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4847    0.3283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3565    4.6500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.5452    5.3802    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8392    4.8458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7473    5.9114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0146    7.1043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6536    6.7760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1383    5.8034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9273    6.9540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3183    6.8460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9202    5.5874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1073    7.9966    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.4982    7.8886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1023    6.6256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4981    6.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2898    7.6719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6858    8.9349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2900    9.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6880   10.3018    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6262    5.8388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0867    3.4612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  7  1  0  0  0  0
  5 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 13  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
 28 29  1  0  0  0  0
 12 30  2  0  0  0  0
 12 31  2  0  0  0  0
  9 32  1  0  0  0  0
M  END
>  <Mol_ID> (1,491)
2973

>  <Formula> (1,491)
C23H21N5O3S

>  <MolWeight> (1,491)
447.50954

>  <Cat> (1,491)
S7555

>  <Name> (1,491)
4SC-202

>  <Synonyms> (1,491)
N/A

>  <Target> (1,491)
HDAC

>  <Form> (1,491)
Free Base

>  <CAS> (1,491)
910462-43-0

>  <URL> (1,491)
http://www.selleckchem.com/products/4sc-202.html

$$$$
TH588.cdx
csChFnd80/03062013462D

 19 21  0  0  0  0  0  0  0  0999 V2000
    3.8249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2497    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4622    7.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.4622    4.2000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.4622    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
  5 13  1  0  0  0  0
  4 14  1  0  0  0  0
 11 15  1  0  0  0  0
  9 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 17  1  0  0  0  0
M  END
>  <Mol_ID> (1,492)
2974

>  <Formula> (1,492)
C13H12Cl2N4

>  <MolWeight> (1,492)
295.16718

>  <Cat> (1,492)
S7632

>  <Name> (1,492)
TH588

>  <Synonyms> (1,492)
N/A

>  <Target> (1,492)
MTH1

>  <Form> (1,492)
Free Base

>  <CAS> (1,492)
1609960-31-7

>  <URL> (1,492)
http://www.selleckchem.com/products/th588.html

$$$$
SecinH3.cdx
csChFnd80/03062013462D

 33 37  0  0  0  0  0  0  0  0999 V2000
    6.4057    1.9736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7356    2.4109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0219    3.7813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9782    4.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6483    4.2771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3620    2.9067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0320    2.4694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3519    4.2186    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6382    5.5890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9681    6.0263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2544    7.3967    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.5844    7.8340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5945    6.5221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6280    6.9008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9580    7.3381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2443    8.7085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2006    9.6416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8706    9.2044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8965    3.2884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7668    2.4615    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2041    1.1316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6041    1.1365    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3880    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.1410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8917    4.6835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1016    5.3877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0967    6.7877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8819    7.4835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6719    6.7792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6768    5.3793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5860    8.8519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1932    8.9933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6282    7.7124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  9 13  2  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 12  1  0  0  0  0
  7 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22  7  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 19 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 25  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 29  1  0  0  0  0
M  END
>  <Mol_ID> (1,493)
2975

>  <Formula> (1,493)
C24H20N4O4S

>  <MolWeight> (1,493)
460.505

>  <Cat> (1,493)
S7685

>  <Name> (1,493)
SecinH3

>  <Synonyms> (1,493)
N/A

>  <Target> (1,493)
Others

>  <Form> (1,493)
Free Base

>  <CAS> (1,493)
853625-60-2

>  <URL> (1,493)
http://www.selleckchem.com/products/secinh3.html

$$$$
GSK2830371.cdx
csChFnd80/03062013462D

 31 34  0  0  0  0  0  0  0  0999 V2000
    6.4208    2.7671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0071    1.4958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3974    1.6605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6684    3.0379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4488    3.7175    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.0477    3.0401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0817    2.0267    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9437    3.6156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0783    2.8024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3628    3.3843    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.4900    2.5765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7212    2.3566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3266    3.6998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9660    4.0297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3946    1.6731    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7552    1.3432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1498    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5714    5.3730    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.0814    5.0128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7787    3.1603    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.9040    2.3538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5014    4.7907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7632    5.3623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9773    4.6947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0052    5.6452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4189    6.9165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0287    6.7518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3541    1.1980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5008    1.0974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3087    2.2408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  7 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 17 18  1  0  0  0  0
 14 19  1  0  0  0  0
  8 20  2  0  0  0  0
 11 21  1  0  0  0  0
 21 22  1  0  0  0  0
 10 23  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 24  1  0  0  0  0
 11 29  2  0  0  0  0
 22 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 22  1  0  0  0  0
M  END
>  <Mol_ID> (1,494)
2976

>  <Formula> (1,494)
C23H29ClN4O2S

>  <MolWeight> (1,494)
461.01996

>  <Cat> (1,494)
S7573

>  <Name> (1,494)
GSK2830371

>  <Synonyms> (1,494)
N/A

>  <Target> (1,494)
Angiogenesis

>  <Form> (1,494)
Free Base

>  <CAS> (1,494)
1404456-53-6

>  <URL> (1,494)
http://www.selleckchem.com/products/gsk2830371.html

$$$$
OF-1.cdx
csChFnd80/03062013462D

 26 28  0  0  0  0  0  0  0  0999 V2000
    3.5495    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5495    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7620    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9744    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9744    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7620    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2180    3.9253    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3951    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2180    1.6601    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1826    4.1903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3908    3.4927    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.5991    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5991    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8115    0.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0239    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0239    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8115    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2322    0.6976    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    8.3908    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6933    2.2845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0884    4.7009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7869    5.2522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7869    0.3332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1826    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1826    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  2  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 15 18  1  0  0  0  0
 13 19  1  0  0  0  0
 11 20  2  0  0  0  0
 11 21  2  0  0  0  0
  7 22  1  0  0  0  0
  9 23  1  0  0  0  0
  8 24  2  0  0  0  0
  4 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
>  <Mol_ID> (1,495)
2977

>  <Formula> (1,495)
C17H18BrN3O4S

>  <MolWeight> (1,495)
440.31152

>  <Cat> (1,495)
S7681

>  <Name> (1,495)
OF-1

>  <Synonyms> (1,495)
N/A

>  <Target> (1,495)
Epigenetic Reader Domain

>  <Form> (1,495)
Free Base

>  <CAS> (1,495)
919973-83-4

>  <URL> (1,495)
http://www.selleckchem.com/products/of-1.html

$$$$
PI-3065.cdx
csChFnd80/03062013462D

 36 42  0  0  0  0  0  0  0  0999 V2000
    8.9668    6.2497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9668    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1792    4.1497    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3917    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3917    6.2497    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1792    6.9497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1792    8.3497    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3917    9.0497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3917   10.4497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1792   11.1497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9668   10.4497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9668    9.0497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6041    4.1497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6041    2.7497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8166    2.0497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0290    2.7497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0290    4.1497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8166    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6353    6.6824    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.8124    5.5497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6353    4.4171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4124    5.5497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7124    4.3373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3124    4.3373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    3.1249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3124    1.9124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7124    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4124    3.1249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0694    5.0865    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5000    6.3655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1076    6.2191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3917    2.0497    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  7  1  0  0  0  0
  4 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 18 13  1  0  0  0  0
  1 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21  2  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 23  1  0  0  0  0
 18 17  2  0  0  0  0
 17 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 18  1  0  0  0  0
 14 32  1  0  0  0  0
 26 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 34  1  0  0  0  0
M  END
>  <Mol_ID> (1,496)
2978

>  <Formula> (1,496)
C27H31FN6OS

>  <MolWeight> (1,496)
506.6380432

>  <Cat> (1,496)
S7623

>  <Name> (1,496)
PI-3065

>  <Synonyms> (1,496)
N/A

>  <Target> (1,496)
PI3K

>  <Form> (1,496)
Free Base

>  <CAS> (1,496)
955977-50-1

>  <URL> (1,496)
http://www.selleckchem.com/products/pi-3065.html

$$$$
FTI 277 HCl.cdx
csChFnd80/03062013462D

 31 31  0  0  0  0  0  0  0  0999 V2000
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3368    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    3.5000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6743    1.2728    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
  5 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 13 19  2  0  0  0  0
  2 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  1  0  0  0
 23 25  1  0  0  0  0
 15 26  1  6  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 27 29  1  0  0  0  0
 18 30  1  0  0  0  0
M  END
>  <Mol_ID> (1,497)
2980

>  <Formula> (1,497)
C22H30ClN3O3S2

>  <MolWeight> (1,497)
484.0749

>  <Cat> (1,497)
S7465

>  <Name> (1,497)
FTI 277 HCl

>  <Synonyms> (1,497)
N/A

>  <Target> (1,497)
Transferase

>  <Form> (1,497)
hydrochloride salt

>  <CAS> (1,497)
180977-34-8

>  <URL> (1,497)
http://www.selleckchem.com/products/fti-277-hcl.html

$$$$
SBE 13 hydrochloride.cdx
csChFnd80/03062013462D

 32 33  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1899    1.3300    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 22  1  0  0  0  0
 26 28  1  0  0  0  0
 25 29  1  0  0  0  0
 29 30  1  0  0  0  0
 28 31  1  0  0  0  0
M  END
>  <Mol_ID> (1,498)
2982

>  <Formula> (1,498)
C24H28Cl2N2O4

>  <MolWeight> (1,498)
479.39612

>  <Cat> (1,498)
S7720

>  <Name> (1,498)
SBE 13 HCl

>  <Synonyms> (1,498)
N/A

>  <Target> (1,498)
PLK

>  <Form> (1,498)
Hydrochloride

>  <CAS> (1,498)
1052532-15-6

>  <URL> (1,498)
http://www.selleckchem.com/products/sbe-13-hcl.html

$$$$
Salirasib.cdx
csChFnd80/03062013462D

 25 25  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
  4 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 10 22  1  0  0  0  0
 14 23  1  0  0  0  0
 18 24  1  0  0  0  0
 18 25  1  0  0  0  0
M  CFW  17 B_NG_STER 1
M  END
>  <Mol_ID> (1,499)
2984

>  <Formula> (1,499)
C22H30O2S

>  <MolWeight> (1,499)
358.5374

>  <Cat> (1,499)
S7684

>  <Name> (1,499)
Salirasib

>  <Synonyms> (1,499)
N/A

>  <Target> (1,499)
Rho

>  <Form> (1,499)
Free Base

>  <CAS> (1,499)
162520-00-5

>  <URL> (1,499)
http://www.selleckchem.com/products/salirasib.html

$$$$
SD208.cdx
csChFnd80/03062013462D

 25 28  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    9.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.6000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  8 13  1  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 12  1  0  0  0  0
 13 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 13  1  0  0  0  0
 23 24  1  0  0  0  0
 20 25  1  0  0  0  0
M  END
>  <Mol_ID> (1,500)
2985

>  <Formula> (1,500)
C17H10ClFN6

>  <MolWeight> (1,500)
352.7529032

>  <Cat> (1,500)
S7624

>  <Name> (1,500)
SD-208

>  <Synonyms> (1,500)
N/A

>  <Target> (1,500)
TGF-beta/Smad

>  <Form> (1,500)
Free Base

>  <CAS> (1,500)
627536-09-8

>  <URL> (1,500)
http://www.selleckchem.com/products/sd-208.html

$$$$
LFM-A13.cdx
csChFnd80/03062013462D

 17 17  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  3  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 10 13  2  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 11 16  1  0  0  0  0
 16 17  3  0  0  0  0
M  END
>  <Mol_ID> (1,501)
2986

>  <Formula> (1,501)
C11H8Br2N2O2

>  <MolWeight> (1,501)
360.00142

>  <Cat> (1,501)
S7734

>  <Name> (1,501)
LFM-A13

>  <Synonyms> (1,501)
N/A

>  <Target> (1,501)
BTK

>  <Form> (1,501)
Free Base

>  <CAS> (1,501)
244240-24-2

>  <URL> (1,501)
http://www.selleckchem.com/products/lfm-a13.html

$$$$
Indoximod.cdx
csChFnd80/03062013462D

 16 17  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.9932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9867    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3402    0.3579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7070    1.7090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7203    2.7022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3668    2.3443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9564    2.3405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7420    3.7240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3599    3.9475    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7284    5.1970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2018    1.7008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3784    2.4595    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.6237    1.8198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3830    3.8595    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6191    0.4198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8384    2.5158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  9 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  1  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
M  END
>  <Mol_ID> (1,502)
2989

>  <Formula> (1,502)
C12H14N2O2

>  <MolWeight> (1,502)
218.25176

>  <Cat> (1,502)
S7756

>  <Name> (1,502)
Indoximod (NLG-8189)

>  <Synonyms> (1,502)
1-Methyl-D-tryptophan

>  <Target> (1,502)
IDO

>  <Form> (1,502)
Free Base

>  <CAS> (1,502)
110117-83-4

>  <URL> (1,502)
http://www.selleckchem.com/products/indoximod-nlg-8189.html

$$$$
CCG-1423.cdx
csChFnd80/03062013462D

 30 31  0  0  0  0  0  0  0  0999 V2000
    2.4248    2.7370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6423    2.0640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8493    2.7910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8234    4.1818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5903    4.8637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3988    4.1458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9176    0.8156    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3370    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5176    3.2404    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5903    6.2636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9800    6.2636    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1800    6.2636    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5903    7.6636    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0617    2.0910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2819    2.7954    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0617    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4904    2.0977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7048    2.7989    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.9163    2.0994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7048    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1292    2.7997    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9163    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3414    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3415    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5539    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7664    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7664    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5539    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9788    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  5 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
  3 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 24  1  0  0  0  0
 27 30  1  0  0  0  0
M  END
>  <Mol_ID> (1,503)
2990

>  <Formula> (1,503)
C18H13ClF6N2O3

>  <MolWeight> (1,503)
454.7508392

>  <Cat> (1,503)
S7719

>  <Name> (1,503)
CCG-1423

>  <Synonyms> (1,503)
N/A

>  <Target> (1,503)
Rho

>  <Form> (1,503)
Free Base

>  <CAS> (1,503)
285986-88-1

>  <URL> (1,503)
http://www.selleckchem.com/products/ccg-1423.html

$$$$
LDC1267.cdx
csChFnd80/03062013462D

 41 45  0  0  0  0  0  0  0  0999 V2000
    2.4165    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    7.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3284    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1159    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6073    6.4306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5441    7.4710    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.8441    8.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4747    8.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4379    9.3259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7280   10.6905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6912   11.6240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9316    7.3251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4608    6.0290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8479    5.8393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7058    6.9456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1766    8.2418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7895    8.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2621    9.7231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0881    6.7565    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 17 18  1  0  0  0  0
 15 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 21  1  0  0  0  0
  1 27  1  0  0  0  0
 27 28  1  0  0  0  0
  2 29  1  0  0  0  0
 29 30  1  0  0  0  0
 26 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 24 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 34  1  0  0  0  0
 39 40  1  0  0  0  0
 37 41  1  0  0  0  0
M  END
>  <Mol_ID> (1,504)
2991

>  <Formula> (1,504)
C30H26F2N4O5

>  <MolWeight> (1,504)
560.5480464

>  <Cat> (1,504)
S7638

>  <Name> (1,504)
LDC1267

>  <Synonyms> (1,504)
N/A

>  <Target> (1,504)
Axl

>  <Form> (1,504)
Free Base

>  <CAS> (1,504)
1361030-48-9

>  <URL> (1,504)
http://www.selleckchem.com/products/ldc1267.html

$$$$
LY2584702 tosylate.cdx
csChFnd80/03062013462D

 43 47  0  0  0  0  0  0  0  0999 V2000
    7.6247    5.2093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4756    6.0090    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3600    5.1633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8195    3.8409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2193    3.8693    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0650    2.7536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9472    5.6689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0200    5.5688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7011    6.9320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3612    7.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3400    6.3797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6588    5.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9988    4.6110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0064    4.7534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3288    5.2130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5920    6.5880    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5328    7.5035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2104    7.0439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9144    7.0476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9736    6.1321    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.2960    6.5917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5592    7.9668    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5000    8.8822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1776    8.4226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5000   10.2819    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1776   10.6874    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3779    9.5383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0423    8.7007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0635    9.6584    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7023    9.1062    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.7235   10.0639    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.7852    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.2902    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2902    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5027    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7151    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7151    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5027    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0778    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9276    2.8000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.1400    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9276    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9276    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  5  6  1  0  0  0  0
  1  7  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  8  1  0  0  0  0
  7 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18  7  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 19  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 24  1  0  0  0  0
 10 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 11 32  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 33  1  0  0  0  0
 34 39  1  0  0  0  0
 37 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  2  0  0  0  0
 40 43  2  0  0  0  0
M  END
>  <Mol_ID> (1,505)
2992

>  <Formula> (1,505)
C28H27F4N7O3S

>  <MolWeight> (1,505)
617.6176928

>  <Cat> (1,505)
S7704

>  <Name> (1,505)
LY2584702 tosylate

>  <Synonyms> (1,505)
N/A

>  <Target> (1,505)
S6 Kinase

>  <Form> (1,505)
Free Base

>  <CAS> (1,505)
1082949-68-5

>  <URL> (1,505)
http://www.selleckchem.com/products/ly2584702-tosylate.html

$$$$
Dovitinib Lactate.cdx
csChFnd80/03062013462D

 35 38  0  0  0  0  0  0  0  0999 V2000
    2.4650    8.1822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4238    9.5816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1913   10.2456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.5103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0412    8.1109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2737    7.4469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6975    7.5182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8888    8.2536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8476    9.6530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6151   10.3170    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0390   10.3884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7387    6.1188    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3149    6.0475    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.1213    7.5896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3086    6.2021    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6860    5.9515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3500    7.1840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3830    8.1964    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4213    4.7602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8207    4.8014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4848    6.0339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7494    7.2252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8842    6.0751    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6195    4.8838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0189    4.9250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6829    6.1575    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.9476    7.3488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5482    7.3076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0823    6.1987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3592    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5716    2.1000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.7840    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9965    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7840    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5716    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  2  1  0  0  0  0
  9 11  2  0  0  0  0
  7 12  1  0  0  0  0
  6 13  1  0  0  0  0
  8 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 14  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 23  1  0  0  0  0
 26 29  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
 31 35  1  0  0  0  0
M  END
>  <Mol_ID> (1,506)
2994

>  <Formula> (1,506)
C24H27FN6O4

>  <MolWeight> (1,506)
482.5073832

>  <Cat> (1,506)
S7765

>  <Name> (1,506)
Dovitinib (TKI258) Lactate

>  <Synonyms> (1,506)
N/A

>  <Target> (1,506)
FLT3

>  <Form> (1,506)
Lactate

>  <CAS> (1,506)
915769-50-5

>  <URL> (1,506)
http://www.selleckchem.com/products/dovitinib-tki258-lactate.html

$$$$
BLZ945.cdx
csChFnd80/03062013462D

 28 31  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2434    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0663    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2434    2.5326    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.4663    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.1663    2.6124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.5663    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2663    3.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5663    5.0373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1663    5.0373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4663    3.8249    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.0663    3.8249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  2  0  0  0  0
  5 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 12  2  0  0  0  0
 15 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 16  1  0  0  0  0
 19 21  1  0  0  0  0
 22 21  1  1  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 22  1  0  0  0  0
 27 28  1  6  0  0  0
M  END
>  <Mol_ID> (1,507)
2995

>  <Formula> (1,507)
C20H22N4O3S

>  <MolWeight> (1,507)
398.47868

>  <Cat> (1,507)
S7725

>  <Name> (1,507)
BLZ945

>  <Synonyms> (1,507)
N/A

>  <Target> (1,507)
CSF-1R

>  <Form> (1,507)
Free Base

>  <CAS> (1,507)
953769-46-5

>  <URL> (1,507)
http://www.selleckchem.com/products/blz945.html

$$$$
LY2090314.cdx
csChFnd80/03062013462D

 38 44  0  0  0  0  0  0  0  0999 V2000
    4.4967    3.6266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0384    2.3841    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4187    2.0323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5262    2.8905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5373    4.2887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4598    5.1670    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0702    4.9037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7441    2.1946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9537    2.9046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9416    4.3063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7187    4.9945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4490    6.3196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0390    6.4568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1539    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7617    1.5241    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6477    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2581    2.8642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8822    3.0866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4969    0.6974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8893    0.4649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3335    7.4047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8977    8.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0368    9.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1389    8.7016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6453    7.3823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4871    9.0789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5688    9.2184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4645    6.2470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0877    4.9364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2231    4.1385    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3711    4.9482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8802    6.2757    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.7422    4.7113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6280    5.7743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2193    7.0910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8356    7.3301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1716    2.2143    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  1  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  5  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  6  1  0  0  0  0
  2 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 15  1  0  0  0  0
 12 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 22  2  0  0  0  0
 25 27  2  0  0  0  0
 23 28  2  0  0  0  0
 26 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 29  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 33  1  0  0  0  0
  9 38  1  0  0  0  0
M  END
>  <Mol_ID> (1,508)
2997

>  <Formula> (1,508)
C28H25FN6O3

>  <MolWeight> (1,508)
512.5349032

>  <Cat> (1,508)
S7063

>  <Name> (1,508)
LY2090314

>  <Synonyms> (1,508)
603288-22-8

>  <Target> (1,508)
GSK-3

>  <Form> (1,508)
Free Base

>  <CAS> (1,508)
603288-22-8

>  <URL> (1,508)
http://www.selleckchem.com/products/ly2090314.html

$$$$
CH5183284 (Debio 1347).cdx
csChFnd80/03062013462D

 27 31  0  0  0  0  0  0  0  0999 V2000
    6.7305    2.9005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8783    1.5088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2480    1.2189    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9469    2.4326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0093    3.4716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2980    4.8365    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3342    2.5800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1580    1.4487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5502    1.5963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1185    2.8757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2946    4.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9024    3.8601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5915    0.6604    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.8035    1.3621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5110    2.7306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.0787    0.7961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5222    3.5980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5222    4.9927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3136    2.9002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0349    3.4673    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0990    2.4261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    1.2142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1692    1.5065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6990    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7010    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1010    0.0012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  2  0  0  0  0
  5  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
 14 16  1  0  0  0  0
  1 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 19  2  0  0  0  0
 21 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 22  1  0  0  0  0
M  END
>  <Mol_ID> (1,509)
2998

>  <Formula> (1,509)
C20H16N6O

>  <MolWeight> (1,509)
356.38064

>  <Cat> (1,509)
S7665

>  <Name> (1,509)
CH5183284 (Debio-1347)

>  <Synonyms> (1,509)
FF284

>  <Target> (1,509)
FGFR

>  <Form> (1,509)
Free Base

>  <CAS> (1,509)
1265229-25-1

>  <URL> (1,509)
http://www.selleckchem.com/products/ch5183284-debio-1347.html

$$$$
UNC0379.cdx
csChFnd80/03062013462D

 30 33  0  0  0  0  0  0  0  0999 V2000
    2.4249    3.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.6834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.7834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.4834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.6834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    1.6834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.8834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.5834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    5.8834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.5834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    5.8834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.5834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    5.8834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6334    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0028    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7028    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7660    2.2528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4831    4.4911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8525    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5525    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6158    6.4528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
 11 12  1  0  0  0  0
  2 13  1  0  0  0  0
 13 14  1  0  0  0  0
  8 15  1  0  0  0  0
 10 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 15 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 15  1  0  0  0  0
 22 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 22  1  0  0  0  0
M  END
>  <Mol_ID> (1,510)
2999

>  <Formula> (1,510)
C23H35N5O2

>  <MolWeight> (1,510)
413.5563

>  <Cat> (1,510)
S7570

>  <Name> (1,510)
UNC0379

>  <Synonyms> (1,510)
N/A

>  <Target> (1,510)
Histone Methyltransferase

>  <Form> (1,510)
Free Base

>  <CAS> (1,510)
1620401-82-2

>  <URL> (1,510)
http://www.selleckchem.com/products/unc0379.html

$$$$
GSK-LSD1  dihydrochloride.cdx
csChFnd80/03062013462D

 18 18  0  0  0  0  0  0  0  0999 V2000
    3.4000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4000    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0373    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2497    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.9497    0.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6497    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0746    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7222   23.9475    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   23.9475    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  8  7  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  8  1  0  0  0  0
 10 11  1  6  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
M  END
>  <Mol_ID> (1,511)
3001

>  <Formula> (1,511)
C14H22Cl2N2

>  <MolWeight> (1,511)
289.24388

>  <Cat> (1,511)
S7574

>  <Name> (1,511)
GSK-LSD1 2HCl

>  <Synonyms> (1,511)
N/A

>  <Target> (1,511)
Histone Demethylase

>  <Form> (1,511)
Dihydrochloride

>  <CAS> (1,511)
1431368-48-7

>  <URL> (1,511)
http://www.selleckchem.com/products/gsk-lsd1-2hcl.html

$$$$
BQU57.cdx
csChFnd80/03062013462D

 24 26  0  0  0  0  0  0  0  0999 V2000
    2.1544    7.3595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    5.9595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    5.2595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    5.9595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    7.3595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    8.0595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    3.8595    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.1544    3.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    1.7595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    1.0595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    1.7595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    3.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    9.4546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7668    9.4546    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9668    9.4546    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668   10.8546    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    3.8571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    1.0619    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    3.5921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4595    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    1.3269    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3918    4.9190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3918    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9930    4.5522    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
  6 13  1  0  0  0  0
 12 17  1  0  0  0  0
 11 18  1  0  0  0  0
  8 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21  9  1  0  0  0  0
 19 22  1  0  0  0  0
 21 23  1  0  0  0  0
 17 24  3  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
M  END
>  <Mol_ID> (1,512)
3002

>  <Formula> (1,512)
C16H13F3N4O

>  <MolWeight> (1,512)
334.2958296

>  <Cat> (1,512)
S7607

>  <Name> (1,512)
BQU57

>  <Synonyms> (1,512)
N/A

>  <Target> (1,512)
Rho

>  <Form> (1,512)
Free Base

>  <CAS> (1,512)
1637739-82-2

>  <URL> (1,512)
http://www.selleckchem.com/products/bqu57.html

$$$$
GSK126.cdx
csChFnd80/03062013462D

 39 43  0  0  0  0  0  0  0  0999 V2000
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0310    4.4674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8539    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0310    6.7326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4636    8.0641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4636    3.1359    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.5268    2.0955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8330    2.8448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7698    3.8852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    9.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    9.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368   11.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244   13.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    9.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   13.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492   13.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
  4 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15  5  1  0  0  0  0
 15 16  1  0  0  0  0
 13 17  1  0  0  0  0
 17 18  1  6  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
  6 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 25  2  0  0  0  0
 26 31  2  0  0  0  0
 30 32  1  0  0  0  0
 28 33  1  0  0  0  0
 10 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 34  1  0  0  0  0
M  END
>  <Mol_ID> (1,513)
3004

>  <Formula> (1,513)
C31H38N6O2

>  <MolWeight> (1,513)
526.67242

>  <Cat> (1,513)
S7061

>  <Name> (1,513)
GSK126

>  <Synonyms> (1,513)
N/A

>  <Target> (1,513)
Histone Methyltransferase

>  <Form> (1,513)
Free Base

>  <CAS> (1,513)
1346574-57-9

>  <URL> (1,513)
http://www.selleckchem.com/products/gsk126.html

$$$$
Docetaxel Trihydrate.cdx
csChFnd80/03062013462D

 61 63  0  0  0  0  0  0  0  0999 V2000
    9.7222   17.3122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   17.3122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8611    7.5900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9147    5.1900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.4745    7.1158    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   21.7134    6.4638    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.8975    7.2108    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.8427    8.6097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6038    9.2617    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.4197    8.5148    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   22.4604    5.2797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9255    6.2604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.7630   10.0467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7278    9.8755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6728    9.6989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6199   10.7232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.4339   10.3508    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.5617   11.7401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0968    9.9358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6979    9.8810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5080    7.3270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.9966    6.5827    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.7663    5.4395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.2229    4.1212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2141    5.9632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1091    7.2722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0811    8.2227    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.9156   11.0362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2256    8.2100    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0437    8.9513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1745    6.8158    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9416    6.1629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0950   10.3503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9090   11.0943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6717   10.4391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6205    9.0400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8065    8.2961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8905    4.7687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7597    6.9042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6576    4.1158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6065    2.7216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4757    4.8571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4913    3.3413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5929    3.8574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3095    3.0666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0183    8.8819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9399    7.8280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4152    8.7883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8687    8.9227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6604    8.2251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4522    8.9227    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.6604    6.8299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4522   10.3227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9248    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9248    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6358    4.7339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7123    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7123    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9248    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1372    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1372    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  7 12  1  1  0  0  0
 11 12  1  0  0  0  0
  9 13  1  1  0  0  0
 10 14  1  1  0  0  0
 10 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  1  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 21 22  1  0  0  0  0
 22  5  1  0  0  0  0
  6 23  1  6  0  0  0
 23 24  1  0  0  0  0
 22  4  1  6  0  0  0
 21 26  1  0  0  0  0
 26 27  1  0  0  0  0
 20 27  1  0  0  0  0
 20 28  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  1  0  0  0
 31 32  1  0  0  0  0
 30 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 30  1  0  0  0  0
  6 11  1  1  0  0  0
 21 25  1  1  0  0  0
 32 38  1  0  0  0  0
 32 39  2  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 40 43  1  0  0  0  0
 24 44  1  0  0  0  0
 24 45  2  0  0  0  0
 19 46  1  0  0  0  0
 46 21  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 27 49  1  6  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  2  0  0  0  0
 29 51  1  0  0  0  0
 51 53  1  1  0  0  0
  4 54  1  0  0  0  0
 54 55  1  0  0  0  0
 54 56  2  0  0  0  0
 55 57  2  0  0  0  0
 57 58  1  0  0  0  0
 58 59  2  0  0  0  0
 59 60  1  0  0  0  0
 60 61  2  0  0  0  0
 61 55  1  0  0  0  0
M  END
>  <Mol_ID> (1,514)
3006

>  <Formula> (1,514)
C43H59NO17

>  <MolWeight> (1,514)
861.92506

>  <Cat> (1,514)
S7787

>  <Name> (1,514)
Docetaxel Trihydrate

>  <Synonyms> (1,514)
RP56976 (NSC 628503) Trihydrate

>  <Target> (1,514)
Microtubule Associated

>  <Form> (1,514)
Trihydrate

>  <CAS> (1,514)
148408-66-6

>  <URL> (1,514)
http://www.selleckchem.com/products/docetaxel-trihydrate.html

$$$$
Pemetrexed disodium hydrate.cdx
csChFnd80/03062013462D

 34 35  0  0  0  0  0  0  0  0999 V2000
    3.6457    7.6705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    6.2656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0707    6.2656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0707    7.6705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8511    8.3800    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    8.3729    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.6705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.2656    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    5.5632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4944    6.3358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7043    5.6314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6991    4.2265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9132    3.5197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1324    4.2177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1376    5.6225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9235    6.3294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.3705    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    4.1632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3423    3.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3372    2.1132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5573    4.2088    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7672    3.5044    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.9822    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1920    3.4956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7621    2.1044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9719    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9719    0.0000    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
   14.5471    1.4088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4070    4.1911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6169    3.4867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8293    4.1867    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
   19.4121    5.5911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2820    5.6358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0612    8.8862    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  2  3  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  2  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
  7 17  1  0  0  0  0
  9 18  2  0  0  0  0
 14 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 22 21  1  1  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 28  2  0  0  0  0
 24 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 32  2  0  0  0  0
 10 33  1  0  0  0  0
 33  3  1  0  0  0  0
 26 27  1  0  0  0  0
 30 31  1  0  0  0  0
A   34
5/2H2O
M  END
>  <Mol_ID> (1,515)
3007

>  <Formula> (1,515)
C20H19N5Na2O6R

>  <MolWeight> (1,515)
471.3743

>  <Cat> (1,515)
S7785

>  <Name> (1,515)
Pemetrexed Disodium Hydrate

>  <Synonyms> (1,515)
LY-231514 Disodium Hydrate

>  <Target> (1,515)
DHFR

>  <Form> (1,515)
Disodium Hydrate

>  <CAS> (1,515)
357166-30-4

>  <URL> (1,515)
http://www.selleckchem.com/products/pemetrexed-disodium-hydrate.html

$$$$
EPZ015666.cdx
csChFnd80/03062013462D

 28 31  0  0  0  0  0  0  0  0999 V2000
    4.1395    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1395    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3519    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5644    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5644    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3519    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9271    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7146    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7768    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9893    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2017    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4141    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.6266    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7768    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4141    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8390    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.8390    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0514    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2639    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2639    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0514    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4763    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6887    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6887    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4763    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3623    2.4623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.1101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    0.7477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  9 14  2  0  0  0  0
 12 15  1  1  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 16  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 20  1  0  0  0  0
  8 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28  8  1  0  0  0  0
M  END
>  <Mol_ID> (1,516)
3008

>  <Formula> (1,516)
C20H25N5O3

>  <MolWeight> (1,516)
383.4442

>  <Cat> (1,516)
S7748

>  <Name> (1,516)
EPZ015666

>  <Synonyms> (1,516)
N/A

>  <Target> (1,516)
Histone Methyltransferase

>  <Form> (1,516)
Free Base

>  <CAS> (1,516)
1616391-65-1

>  <URL> (1,516)
http://www.selleckchem.com/products/epz015666.html

$$$$
LM-3573.cdx
csChFnd80/03062013462D

 34 36  0  0  0  0  0  0  0  0999 V2000
    0.0132    3.7576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.3576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2058    1.6462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.3348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4379    3.7347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2321    4.4461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6569    4.4233    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6701    5.8232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8891    6.5118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1626    5.9304    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.1091    6.9619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4206    8.1809    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0485    7.9027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4643    6.5346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2453    5.8461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6306    1.6234    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.5000    6.8025    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0574    5.5182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2239    4.3934    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7812    3.1091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1721    2.9497    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0057    4.0745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4483    5.3588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9477    1.9843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3965    3.9151    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9539    2.6308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3448    2.4714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1783    3.5962    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.6210    4.8805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2301    5.0399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5692    3.4367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1266    2.1525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5175    1.9930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1597    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13  9  2  0  0  0  0
  8 14  2  0  0  0  0
  6 15  1  0  0  0  0
  4 16  1  0  0  0  0
 11 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 18  1  0  0  0  0
 20 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 25  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
M  END
>  <Mol_ID> (1,517)
3010

>  <Formula> (1,517)
C22H28ClN7O3S

>  <MolWeight> (1,517)
506.02082

>  <Cat> (1,517)
S7782

>  <Name> (1,517)
Dasatinib Monohydrate

>  <Synonyms> (1,517)
BMS-354825 Monohydrate

>  <Target> (1,517)
Src

>  <Form> (1,517)
Monohydrate

>  <CAS> (1,517)
863127-77-9

>  <URL> (1,517)
http://www.selleckchem.com/products/dasatinib-monohydrate.html

$$$$
LM-3572.cdx
csChFnd80/03062013462D

 29 31  0  0  0  0  0  0  0  0999 V2000
    3.5333    2.2616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5974    0.8631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0114    0.9737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9473    2.3722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7009    3.0229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2901    2.9054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1110    2.1507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1750    0.7521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4182    0.1084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.1236    3.1224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4211    1.0932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5348    0.2448    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6858    1.0418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2835    2.3828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8838    2.4145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0896    3.5615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0025    0.5807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1379    3.1165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6134    2.2991    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.0590    3.1683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1080    4.8029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5344    2.3510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9800    3.2201    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2546    0.3299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2004    2.5441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9552    4.6150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3961    3.2630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1572    5.3234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  2  3  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  2  1  0  0  0  0
  8 10  1  0  0  0  0
  4 11  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 12  2  0  0  0  0
 16 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 19 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
  3 25  2  0  0  0  0
 25 12  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
M  END
>  <Mol_ID> (1,518)
3011

>  <Formula> (1,518)
C22H27FN4O2

>  <MolWeight> (1,518)
398.4737832

>  <Cat> (1,518)
S7781

>  <Name> (1,518)
Sunitinib

>  <Synonyms> (1,518)
SU11248

>  <Target> (1,518)
PDGFR

>  <Form> (1,518)
Free Base

>  <CAS> (1,518)
557795-19-4

>  <URL> (1,518)
http://www.selleckchem.com/products/sunitinib.html

$$$$
Elacridar.cdx
csChFnd80/03062013462D

 42 47  0  0  0  0  0  0  0  0999 V2000
    0.0000    9.0382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.6382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.9382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.6382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.0382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.7382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.9382    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.6382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.0382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.7382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.9382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.6382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    9.0382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    9.7382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   11.1334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.5431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.5431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    4.8455    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    4.8455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6704    4.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3704    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7704    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4704    4.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7704    6.0580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3704    6.0580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8655    4.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5655    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6655    4.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9655    3.6331    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.6655    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0655    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7655    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0655    4.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7655    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1655    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8655    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1655    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2607    2.4207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.9583    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8631    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.2583    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042    4.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 10 15  2  0  0  0  0
  3 16  1  0  0  0  0
 11 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 20  1  0  0  0  0
 23 26  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 28  1  0  0  0  0
 27 29  1  0  0  0  0
 31 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 32  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 35 40  1  0  0  0  0
 40 41  1  0  0  0  0
 16 42  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
>  <Mol_ID> (1,519)
3012

>  <Formula> (1,519)
C34H33N3O5

>  <MolWeight> (1,519)
563.64292

>  <Cat> (1,519)
S7772

>  <Name> (1,519)
Elacridar (GF120918)

>  <Synonyms> (1,519)
N/A

>  <Target> (1,519)
P-gp

>  <Form> (1,519)
Free Base

>  <CAS> (1,519)
143664-11-3

>  <URL> (1,519)
http://www.selleckchem.com/products/elacridar-gf120918.html

$$$$
Erlotinib free Base.cdx
csChFnd80/03062013462D

 29 31  0  0  0  0  0  0  0  0999 V2000
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7602    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
  1 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
  2 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 16 26  1  0  0  0  0
 26 27  3  0  0  0  0
 21 28  1  0  0  0  0
 25 29  1  0  0  0  0
M  END
>  <Mol_ID> (1,520)
3013

>  <Formula> (1,520)
C22H23N3O4

>  <MolWeight> (1,520)
393.43572

>  <Cat> (1,520)
S7786

>  <Name> (1,520)
Erlotinib

>  <Synonyms> (1,520)
CP358774, NSC 718781

>  <Target> (1,520)
EGFR

>  <Form> (1,520)
Free Base

>  <CAS> (1,520)
183321-74-6

>  <URL> (1,520)
http://www.selleckchem.com/products/erlotinib.html

$$$$
LB-100.cdx
csChFnd80/03062013462D

 19 21  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.2980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.6980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.6980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.2980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5774    2.8468    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14  9  1  0  0  0  0
 12 15  1  0  0  0  0
  4 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
  6 19  1  0  0  0  0
 19  3  1  0  0  0  0
M  END
>  <Mol_ID> (1,521)
3014

>  <Formula> (1,521)
C13H20N2O4

>  <MolWeight> (1,521)
268.3089

>  <Cat> (1,521)
S7537

>  <Name> (1,521)
LB-100

>  <Synonyms> (1,521)
N/A

>  <Target> (1,521)
phosphatase

>  <Form> (1,521)
Free Base

>  <CAS> (1,521)
1026680-07-8

>  <URL> (1,521)
http://www.selleckchem.com/products/lb-100.html

$$$$
CL-387785.cdx
csChFnd80/03062013462D

 24 26  0  0  0  0  0  0  0  0999 V2000
    6.0593    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6966    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6966    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9090    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9090    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1215    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3339    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3339    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1215    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5463    2.8000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.8469    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6344    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4220    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6344    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2110    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2717    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4842    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4842    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2717    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0593    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9090    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9090    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6966    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  4  1  0  0  0  0
  8 10  1  0  0  0  0
  1 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  3  0  0  0  0
 15 16  1  0  0  0  0
  1 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21  1  1  0  0  0  0
 18  2  2  0  0  0  0
  2 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 19  2  0  0  0  0
M  END
>  <Mol_ID> (1,522)
3015

>  <Formula> (1,522)
C18H13BrN4O

>  <MolWeight> (1,522)
381.22602

>  <Cat> (1,522)
S7557

>  <Name> (1,522)
CL-387785 (EKI-785)

>  <Synonyms> (1,522)
N/A

>  <Target> (1,522)
EGFR

>  <Form> (1,522)
Free Base

>  <CAS> (1,522)
194423-06-8

>  <URL> (1,522)
http://www.selleckchem.com/products/cl-387785-eki-785.html

$$$$
PD-0332991 hydrochloride.cdx
csChFnd80/03062013462D

 34 37  0  0  0  0  0  0  0  0999 V2000
    4.9938    3.3292    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9938    2.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7084    2.0917    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4228    2.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4228    3.3292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7084    3.7417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1373    2.0917    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8518    2.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8518    3.3292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1373    3.7417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1373    4.5638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5637    3.7403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2757    3.3292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5637    4.5624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5637    2.0931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1373    1.2696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4698    0.7846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7248    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5498    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8047    0.7846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2819    2.0931    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5699    2.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5699    3.3292    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8554    3.7417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1409    3.3292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1409    2.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8554    2.0917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290    3.7403    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290    4.5653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.9778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.5653    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.7403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.3278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7033    0.2612    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
 10 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
  8 15  2  0  0  0  0
  7 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 16  1  0  0  0  0
  2 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 22  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 28  1  0  0  0  0
M  END
>  <Mol_ID> (1,523)
3016

>  <Formula> (1,523)
C24H30ClN7O2

>  <MolWeight> (1,523)
483.9937

>  <Cat> (1,523)
S1116

>  <Name> (1,523)
PD 0332991 (Palbociclib) HCl

>  <Synonyms> (1,523)
N/A

>  <Target> (1,523)
CDK

>  <Form> (1,523)
Hydrochloride

>  <CAS> (1,523)
827022-32-2, 571190-30-2 (free base)

>  <URL> (1,523)
http://www.selleckchem.com/products/PD-0332991.html

$$$$
PF-00080665.cdx
csChFnd80/03062013462D

 40 43  0  0  0  0  0  0  0  0999 V2000
    3.5465    4.9536    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8390    5.3765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5465    4.1315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2529    5.3785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8390    6.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1327    4.9536    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8862    3.6429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2133    3.6421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2581    6.2085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9650    4.9675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5449    6.6396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1335    6.6315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4247    5.3793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1377    2.8530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9549    2.8489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9700    6.6196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5449    7.4618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4263    6.2135    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7127    4.9682    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6855    6.2065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9700    7.4377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7127    4.1489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4131    3.7413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0005    3.7364    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4127    2.9084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.9076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7114    2.4880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7114    1.6659    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0109    1.2509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4230    1.2511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0044    0.4179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4252    0.4190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7157    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7425    0.4593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4545    0.8704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1665    0.4593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8784    0.8704    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.5904    1.2815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4674    1.5824    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2895    0.1584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  5 12  2  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
 11 17  1  0  0  0  0
 12 18  1  0  0  0  0
 13 19  1  0  0  0  0
 16 20  1  0  0  0  0
 16 21  2  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  2  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 29 31  1  0  0  0  0
 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
  9 11  2  0  0  0  0
 13 18  2  0  0  0  0
 14 15  1  0  0  0  0
 26 27  2  0  0  0  0
 32 33  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  2  0  0  0  0
 37 40  2  0  0  0  0
M  END
>  <Mol_ID> (1,524)
3017

>  <Formula> (1,524)
C26H35N7O6S

>  <MolWeight> (1,524)
573.6644

>  <Cat> (1,524)
S1579

>  <Name> (1,524)
PD 0332991 (Palbociclib) Isethionate

>  <Synonyms> (1,524)
N/A

>  <Target> (1,524)
CDK

>  <Form> (1,524)
Isethionate

>  <CAS> (1,524)
827022-33-3, 571190-30-2(free base)

>  <URL> (1,524)
http://www.selleckchem.com/products/pd-0332991-palbociclib-isethionate.html

$$$$
S-crizotinib.cdx
csChFnd80/03062013462D

 30 33  0  0  0  0  0  0  0  0999 V2000
    3.0958    3.6621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8103    3.2496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5249    3.6621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5249    4.4871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8104    4.8996    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0959    4.4871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2370    4.8983    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2370    3.2509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2370    2.4286    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9491    2.0175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9491    1.1922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6635    0.7797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3779    1.1922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3779    2.0172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6635    2.4297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2369    0.7810    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.6635    3.2521    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.0902    2.4284    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3837    3.2509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2975    2.4303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4905    2.2587    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0780    2.9732    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6300    3.5864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1561    1.5075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6410    0.8400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3055    0.0863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4850    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3355    1.4212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5248    2.0174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
 11 16  1  0  0  0  0
 15 17  1  0  0  0  0
 14 18  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 19  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 24  1  0  0  0  0
  9 30  1  6  0  0  0
 19  1  1  0  0  0  0
M  END
>  <Mol_ID> (1,525)
3018

>  <Formula> (1,525)
C21H22Cl2FN5O

>  <MolWeight> (1,525)
450.3366832

>  <Cat> (1,525)
S7505

>  <Name> (1,525)
(S)-crizotinib

>  <Synonyms> (1,525)
N/A

>  <Target> (1,525)
MTH1

>  <Form> (1,525)
Free Base

>  <CAS> (1,525)
1374356-45-2

>  <URL> (1,525)
http://www.selleckchem.com/products/s-crizotinib.html

$$$$
SAR405838 (MI-773).cdx
csChFnd80/03062013462D

 38 42  0  0  0  0  0  0  0  0999 V2000
    5.4821    3.5333    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5269    2.1327    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8718    1.7437    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.6573    2.9026    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7979    4.0078    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1868    5.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2166    6.3620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5460    5.6883    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8513    6.8324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4513    6.8234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7590    5.6066    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.4667    4.3986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8667    4.4075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5590    5.6244    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.9541    5.6333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1275    2.1742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6556    0.8561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7634    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9199    0.7890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2219    3.2419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8445    2.9915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3726    1.6734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2782    0.6057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3424    6.0238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3424    4.6238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5548    3.9238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7673    4.6238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7673    6.0238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5548    6.7238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8617    0.7538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2093    1.1149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1958    0.1284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5704    2.4625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5569    1.4760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2334    0.3188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4239    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.9755    6.7214    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5548    8.1190    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  5  6  1  6  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14  9  1  0  0  0  0
 11  8  1  1  0  0  0
 14 15  1  6  0  0  0
  2 16  1  6  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
  2 19  1  1  0  0  0
 16 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 17  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 24  1  0  0  0  0
  1 27  1  1  0  0  0
  3 30  1  1  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
 19 35  2  0  0  0  0
 22 36  1  0  0  0  0
 28 37  1  0  0  0  0
 29 38  1  0  0  0  0
M  END
>  <Mol_ID> (1,526)
3019

>  <Formula> (1,526)
C29H34Cl2FN3O3

>  <MolWeight> (1,526)
562.5029632

>  <Cat> (1,526)
S7649

>  <Name> (1,526)
MI-773 (SAR405838)

>  <Synonyms> (1,526)
N/A

>  <Target> (1,526)
Mdm2

>  <Form> (1,526)
Free Base

>  <CAS> (1,526)
1303607-60-4

>  <URL> (1,526)
http://www.selleckchem.com/products/mi-773-sar405838.html

$$$$
STF-083010.cdx
csChFnd80/03062013462D

 21 23  0  0  0  0  0  0  0  0999 V2000
    7.7565    1.2130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1565    1.2143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8554    2.4273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1544    3.6392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7544    3.6379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0554    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8533    4.8522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1522    6.0640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7522    6.0628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0533    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6554    2.4236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9544    3.6355    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5544    3.6342    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    3.6342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3315    4.7669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.3342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.9342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3315    2.5016    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.0576    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5544    5.0342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5544    2.2342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 14  1  0  0  0  0
  1 19  1  0  0  0  0
 13 20  2  0  0  0  0
 13 21  2  0  0  0  0
M  END
>  <Mol_ID> (1,527)
3021

>  <Formula> (1,527)
C15H11NO3S2

>  <MolWeight> (1,527)
317.38274

>  <Cat> (1,527)
S7771

>  <Name> (1,527)
STF-083010

>  <Synonyms> (1,527)
N/A

>  <Target> (1,527)
Others

>  <Form> (1,527)
Free Base

>  <CAS> (1,527)
307543-71-1

>  <URL> (1,527)
http://www.selleckchem.com/products/stf-083010.html

$$$$
FRAX597.cdx
csChFnd80/03062013462D

 39 44  0  0  0  0  0  0  0  0999 V2000
    9.6995    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    7.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6779    6.4306    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   21.6147    7.4710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9147    8.6834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.5453    8.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
  8 13  2  0  0  0  0
  2 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 21  1  0  0  0  0
 24 27  1  0  0  0  0
  9 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 28  1  0  0  0  0
 33 34  1  0  0  0  0
 31 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 35  2  0  0  0  0
M  END
>  <Mol_ID> (1,528)
3022

>  <Formula> (1,528)
C29H28ClN7OS

>  <MolWeight> (1,528)
558.09692

>  <Cat> (1,528)
S7271

>  <Name> (1,528)
FRAX597

>  <Synonyms> (1,528)
N/A

>  <Target> (1,528)
PAK

>  <Form> (1,528)
Free Base

>  <CAS> (1,528)
1286739-19-2

>  <URL> (1,528)
http://www.selleckchem.com/products/frax597.html

$$$$
Combretastatin A4.cdx
csChFnd80/03062013462D

 23 24  0  0  0  0  0  0  0  0999 V2000
    2.4249    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4622    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6752    4.1986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6764    2.7986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8895    2.0997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1013    2.8007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1001    4.2007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8870    4.8997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3143    2.1017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5262    2.8028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8907    0.6997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.6976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2166    4.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0084    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 11 17  1  0  0  0  0
  3 18  1  0  0  0  0
  2 19  1  0  0  0  0
 19 20  1  0  0  0  0
  1 21  1  0  0  0  0
 21 22  1  0  0  0  0
 18 23  1  0  0  0  0
M  END
>  <Mol_ID> (1,529)
3023

>  <Formula> (1,529)
C18H20O5

>  <MolWeight> (1,529)
316.3484

>  <Cat> (1,529)
S7783

>  <Name> (1,529)
Combretastatin A4

>  <Synonyms> (1,529)
N/A

>  <Target> (1,529)
Microtubule Associated

>  <Form> (1,529)
Free Base

>  <CAS> (1,529)
117048-59-6

>  <URL> (1,529)
http://www.selleckchem.com/products/combretastatin-a4.html

$$$$
SRT2104 (GSK2245840).cdx
csChFnd80/03062013462D

 36 41  0  0  0  0  0  0  0  0999 V2000
    6.4891   11.4852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9457   10.1618    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.3455   10.1871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7539   11.5262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6066   12.3285    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0774   11.9828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1887    9.0695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1500   11.8937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8342   13.2576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4951   13.6661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4718   12.7107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7876   11.3468    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1267   10.9383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6425    7.7805    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5782    9.2410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4828    6.6668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9366    5.3778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7798    4.2602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1693    4.4317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7155    5.7207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8723    6.8383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5519    5.2069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5965    6.2302    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3280    5.6377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4995    4.2482    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8740    3.9820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9536    5.9040    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.2756    4.6791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2311    3.6558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9657    2.2861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6469    1.8311    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5897    2.7489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2663    2.2923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.9178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0572    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3806    0.4566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  1  2  0  0  0  0
  4  6  1  0  0  0  0
  3  7  1  0  0  0  0
  1  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  8  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
 17 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 22  2  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 25  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 31  1  0  0  0  0
M  END
>  <Mol_ID> (1,530)
3024

>  <Formula> (1,530)
C26H24N6O2S2

>  <MolWeight> (1,530)
516.63776

>  <Cat> (1,530)
S7792

>  <Name> (1,530)
SRT2104 (GSK2245840)

>  <Synonyms> (1,530)
N/A

>  <Target> (1,530)
Sirtuin

>  <Form> (1,530)
Free Base

>  <CAS> (1,530)
1093403-33-8

>  <URL> (1,530)
http://www.selleckchem.com/products/srt2104-gsk2245840.html

$$$$
Ro-3306.cdx
csChFnd80/03062013462D

 24 27  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7038    6.4306    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    7.4710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9406    8.6834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5712    8.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5308    9.3291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0329    7.3246    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8558    8.4573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2482    8.3109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9482    7.0985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3176    7.3896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4639    8.7819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1850    9.3513    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  1  2  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 12  1  0  0  0  0
 16 17  2  0  0  0  0
 14 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 20  1  0  0  0  0
M  END
>  <Mol_ID> (1,531)
3025

>  <Formula> (1,531)
C18H13N3OS2

>  <MolWeight> (1,531)
351.44532

>  <Cat> (1,531)
S7747

>  <Name> (1,531)
Ro-3306

>  <Synonyms> (1,531)
N/A

>  <Target> (1,531)
CDK

>  <Form> (1,531)
Free Base

>  <CAS> (1,531)
872573-93-8

>  <URL> (1,531)
http://www.selleckchem.com/products/ro-3306.html

$$$$
BRD73954.cdx
csChFnd80/03062013462D

 21 22  0  0  0  0  0  0  0  0999 V2000
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  8 11  2  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  7 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
M  END
>  <Mol_ID> (1,532)
3026

>  <Formula> (1,532)
C16H16N2O3

>  <MolWeight> (1,532)
284.30984

>  <Cat> (1,532)
S7726

>  <Name> (1,532)
BRD73954

>  <Synonyms> (1,532)
N/A

>  <Target> (1,532)
HDAC

>  <Form> (1,532)
Free Base

>  <CAS> (1,532)
1440209-96-0

>  <URL> (1,532)
http://www.selleckchem.com/products/brd73954.html

$$$$
Afatinib dimaleate.cdx
csChFnd80/03062013462D

 50 51  0  0  0  0  0  0  0  0999 V2000
    8.4828    9.4468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    8.0468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    7.3468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    8.0468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9077    9.4468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953   10.1468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1201    7.3468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3326    8.0468    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3326    9.4468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1201   10.1468    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1201    5.9468    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3326    5.2468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3326    3.8468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5450    3.1468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7575    3.8468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7575    5.2468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5450    5.9468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704   10.1468    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    7.3468    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    8.0468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    7.3468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    8.0468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    7.3468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    9.4468    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    8.0468    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704   11.5419    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4030   12.3648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9704   13.6963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704   13.6963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1378   12.3648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.3492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    9.4419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9657    5.9444    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   16.9657    3.1492    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4768    2.3273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6893    3.0273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2686    3.0248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4768    0.9321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6851    0.2345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8933    0.9321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1015    0.2345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8933    2.3273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0394    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2519    2.7927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8312    2.7903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0394    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2477    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4559    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6641    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4559    2.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
  1 18  1  0  0  0  0
  2 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 20 24  2  0  0  0  0
 23 25  1  0  0  0  0
 26 18  1  6  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 26  1  0  0  0  0
 25 31  1  0  0  0  0
 25 32  1  0  0  0  0
 16 33  1  0  0  0  0
 15 34  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 35 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  2  0  0  0  0
 43 44  2  0  0  0  0
 43 45  1  0  0  0  0
 43 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  2  0  0  0  0
M  END
>  <Mol_ID> (1,533)
3028

>  <Formula> (1,533)
C32H33ClFN5O11

>  <MolWeight> (1,533)
718.0827232

>  <Cat> (1,533)
S7810

>  <Name> (1,533)
Afatinib (BIBW2992) Dimaleate

>  <Synonyms> (1,533)
N/A

>  <Target> (1,533)
EGFR

>  <Form> (1,533)
Dimaleate

>  <CAS> (1,533)
850140-73-7

>  <URL> (1,533)
http://www.selleckchem.com/products/afatinib-bibw2992-dimaleate.html

$$$$
LY2409881.cdx
csChFnd80/03062013462D

 36 37  0  0  0  0  0  0  0  0999 V2000
   11.7688    3.6331    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0688    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7688    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1688    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8688    2.4207    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1688    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6688    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8459    3.5533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5144    3.1207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5144    1.7207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8459    1.2880    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.3020    3.8207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0895    3.1207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0895    1.7207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3020    1.0207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3020    5.2158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0937    5.9134    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5102    5.9134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0937    7.3085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7937    8.5209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3937    8.5209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0712    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   13.8664    4.8413    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.2615    4.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9591    6.0496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3542    6.0496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0518    7.2578    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.4518    7.2578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1518    8.4702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4518    9.6826    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.0518    9.6826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3518    8.4702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1494   10.8909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7222   20.5454    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   20.5454    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8611   10.8232    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11  7  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
 12 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 19  1  0  0  0  0
  3 22  1  0  0  0  0
  6 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 27  1  0  0  0  0
 30 33  1  0  0  0  0
M  END
>  <Mol_ID> (1,534)
3029

>  <Formula> (1,534)
C24H32Cl4N6OS

>  <MolWeight> (1,534)
594.42748

>  <Cat> (1,534)
S7697

>  <Name> (1,534)
LY2409881

>  <Synonyms> (1,534)
N/A

>  <Target> (1,534)
I¦ÊB/IKK

>  <Form> (1,534)
Trihydrochloride

>  <CAS> (1,534)
946518-60-1

>  <URL> (1,534)
http://www.selleckchem.com/products/ly2409881.html

$$$$
BV-6.cdx
csChFnd80/03062013462D

 89 95  0  0  0  0  0  0  0  0999 V2000
    0.0000   18.1815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1888   18.9210    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4236   18.2612    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6123   19.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8471   18.3409    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0359   19.0804    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3039   18.4871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4518   19.2886    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4696   16.8620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5663   20.3999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9898   20.4797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1786   21.2192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1326   22.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8978   23.2782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7090   22.5387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7551   21.1394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3500   17.0879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7721   18.8330    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.6184   19.9483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8193   21.0978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4791   20.6930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1787   17.4934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2218   16.4714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5273   17.1020    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.2624   17.1591    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.0018   15.9703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9221   18.3939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1826   19.5826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3214   18.4399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8424   20.8174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1029   22.0062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7037   21.9601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0439   20.7253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7834   19.5366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0608   17.2511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4601   17.2972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1198   18.5320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3804   19.7207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9811   19.6747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3421   14.7355    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.4011   16.0163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.7902    9.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0337    7.8890    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.6352    7.9552    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   24.8786    6.7773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4802    6.8435    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.7236    5.6655    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.3252    5.7318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5576    4.5365    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.9934    9.1994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5205    5.5331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.3655    4.4213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6506    3.2418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3182    2.0087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7177    1.9691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4517    3.1612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7862    4.3930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6928    6.9576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1897    4.4144    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.8600    3.0538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0522    2.3198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1186    3.2268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2844    5.4824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7103    6.8160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9204    5.1853    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.4128    4.3100    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.3466    2.9116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5245    2.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1024    2.2697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4583    0.7566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6363    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8805    0.6419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9467    2.0403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7687    2.7969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9244    3.0263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6802    2.3844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6140    0.9860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7920    0.2294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0361    0.8713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0816   13.5467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4218   12.3119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1613   11.1232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5016    9.8884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2411    8.6996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2348    5.0666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9906    4.4247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5836    7.4691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3008    6.4602    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.6190   12.9660    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  3  9  1  6  0  0  0
  4 10  2  0  0  0  0
  6 11  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 11  1  0  0  0  0
  7 17  2  0  0  0  0
  8 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21  8  1  0  0  0  0
 18 22  1  1  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  1  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 28  1  0  0  0  0
 29 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 29  1  0  0  0  0
 26 40  1  0  0  0  0
 26 41  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 44 50  1  6  0  0  0
 45 51  2  0  0  0  0
 47 52  1  1  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 52  1  0  0  0  0
 48 58  2  0  0  0  0
 49 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
 62 49  1  0  0  0  0
 59 63  1  1  0  0  0
 63 64  2  0  0  0  0
 63 65  1  0  0  0  0
 65 66  1  0  0  0  0
 66 67  1  1  0  0  0
 67 68  1  0  0  0  0
 67 69  1  0  0  0  0
 68 70  2  0  0  0  0
 70 71  1  0  0  0  0
 71 72  2  0  0  0  0
 72 73  1  0  0  0  0
 73 74  2  0  0  0  0
 74 68  1  0  0  0  0
 69 75  2  0  0  0  0
 75 76  1  0  0  0  0
 76 77  2  0  0  0  0
 77 78  1  0  0  0  0
 78 79  2  0  0  0  0
 79 69  1  0  0  0  0
 40 80  1  0  0  0  0
 80 81  1  0  0  0  0
 81 82  1  0  0  0  0
 82 83  1  0  0  0  0
 83 84  1  0  0  0  0
 85 86  2  0  0  0  0
 85 66  1  0  0  0  0
 84 87  1  0  0  0  0
 85 88  1  0  0  0  0
 87 88  1  0  0  0  0
A   89
?xCF3COOH?
M  CFW   7 BOND_GSTEREO 4
M  CFW  51 BOND_GSTEREO 4
M  END
>  <Mol_ID> (1,535)
3030

>  <Formula> (1,535)
C70H96N10O8R

>  <MolWeight> (1,535)
1205.57344

>  <Cat> (1,535)
S7597

>  <Name> (1,535)
BV-6

>  <Synonyms> (1,535)
N/A

>  <Target> (1,535)
IAP

>  <Form> (1,535)
Free Base

>  <CAS> (1,535)
1001600-56-1

>  <URL> (1,535)
http://www.selleckchem.com/products/bv-6.html

$$$$
Afuresertib £¨GSK2110183).cdx
csChFnd80/03062013462D

 27 29  0  0  0  0  0  0  0  0999 V2000
   10.9786    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9786    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1910    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4035    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4035    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1910    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6159    2.8000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.7662    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5537    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3413    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5537    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7662    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1289    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1289    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0521    4.1058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6322    2.7703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7727    1.9583    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8974    2.7919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4520    4.1192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3049    2.3250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.2184    5.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6381    6.5662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4976    7.3781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3730    6.5662    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8185    5.2306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9654    7.0116    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  1  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  1  0  0  0
 11 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  2  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 15  1  0  0  0  0
 18 13  1  0  0  0  0
 16 20  1  0  0  0  0
 15 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 21  1  0  0  0  0
 22 26  1  0  0  0  0
 25 27  1  0  0  0  0
M  END
>  <Mol_ID> (1,536)
3031

>  <Formula> (1,536)
C18H17Cl2FN4OS

>  <MolWeight> (1,536)
427.3231832

>  <Cat> (1,536)
S7521

>  <Name> (1,536)
Afuresertib (GSK2110183)

>  <Synonyms> (1,536)
N/A

>  <Target> (1,536)
Akt

>  <Form> (1,536)
Free Base

>  <CAS> (1,536)
1047644-62-1

>  <URL> (1,536)
http://www.selleckchem.com/products/afuresertib-gsk2110183.html

$$$$
GNE-317.cdx
csChFnd80/03062013462D

 29 33  0  0  0  0  0  0  0  0999 V2000
    4.9235    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9235    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1359    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3484    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3484    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1359    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5920    4.6326    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.7691    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5920    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1594    1.0359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1359    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5608    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5608    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7732    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9857    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9857    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7732    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1981    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3484    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3484    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1359    9.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9235    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9235    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2792    2.9745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7564    1.6583    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0726    2.1355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5954    3.4517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3249    4.8253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.2778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  2  1  0  0  0  0
  9 10  1  0  0  0  0
  6 11  1  0  0  0  0
  4 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 15 18  1  0  0  0  0
 11 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 11  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 24  1  0  0  0  0
  8 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
>  <Mol_ID> (1,537)
3032

>  <Formula> (1,537)
C19H22N6O3S

>  <MolWeight> (1,537)
414.48138

>  <Cat> (1,537)
S7798

>  <Name> (1,537)
GNE-317

>  <Synonyms> (1,537)
N/A

>  <Target> (1,537)
PI3K

>  <Form> (1,537)
Free Base

>  <CAS> (1,537)
1394076-92-6

>  <URL> (1,537)
http://www.selleckchem.com/products/gne-317.html

$$$$
CB-839.cdx
csChFnd80/03062013462D

 40 43  0  0  0  0  0  0  0  0999 V2000
    6.8523    4.5101    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1470    3.3008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0791    2.2563    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.3606    2.8200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2204    4.2130    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5699    2.1146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7855    2.8092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9948    2.1039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2103    2.7985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4196    2.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7540    3.1607    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9361    4.2969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5432    4.1568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5112    5.5734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9681    2.8803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5751    2.7402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8179    0.3275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2108    0.4677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7859    1.7441    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.4275    0.6931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6439    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8524    0.7069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8444    2.1068    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.6281    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.0687    0.0137    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.2772    0.7206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4936    0.0274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2693    2.1206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4777    2.8274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6941    2.1343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9026    2.8411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8946    4.2411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6783    4.9342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4698    4.2274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6703    6.3342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.8828    7.0342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1828    8.2466    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   24.0952    7.7342    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   23.5828    5.8218    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  1  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 10 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 10  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 30  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 37 40  1  0  0  0  0
M  END
>  <Mol_ID> (1,538)
3033

>  <Formula> (1,538)
C26H24F3N7O3S

>  <MolWeight> (1,538)
571.5740696

>  <Cat> (1,538)
S7655

>  <Name> (1,538)
CB-839

>  <Synonyms> (1,538)
N/A

>  <Target> (1,538)
Glutaminase

>  <Form> (1,538)
Free Base

>  <CAS> (1,538)
1439399-58-2

>  <URL> (1,538)
http://www.selleckchem.com/products/cb-839.html

$$$$
LDN-214117.cdx
csChFnd80/03062013462D

 31 34  0  0  0  0  0  0  0  0999 V2000
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  5  8  1  0  0  0  0
  4  9  1  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  8  1  0  0  0  0
  7 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19  7  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 20  1  0  0  0  0
 13 26  1  0  0  0  0
 26 27  1  0  0  0  0
 12 28  1  0  0  0  0
 28 29  1  0  0  0  0
 11 30  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
>  <Mol_ID> (1,539)
3034

>  <Formula> (1,539)
C25H29N3O3

>  <MolWeight> (1,539)
419.51606

>  <Cat> (1,539)
S7627

>  <Name> (1,539)
LDN-214117

>  <Synonyms> (1,539)
N/A

>  <Target> (1,539)
TGF-beta/Smad

>  <Form> (1,539)
Free Base

>  <CAS> (1,539)
1627503-67-6

>  <URL> (1,539)
http://www.selleckchem.com/products/ldn-214117.html

$$$$
Purvalanol A.cdx
csChFnd80/03062013462D

 27 29  0  0  0  0  0  0  0  0999 V2000
    4.8497    4.2045    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1045    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6061    2.3719    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4290    3.5045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6061    4.6371    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3045    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.4045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.1045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.4045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3045    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.0387    1.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1019    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4081    0.7493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1045    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8045    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    2.1045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
 15 17  1  0  0  0  0
  7 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
  2 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 22 26  1  6  0  0  0
 26 27  1  0  0  0  0
M  END
>  <Mol_ID> (1,540)
3036

>  <Formula> (1,540)
C19H25ClN6O

>  <MolWeight> (1,540)
388.8944

>  <Cat> (1,540)
S7793

>  <Name> (1,540)
Purvalanol A

>  <Synonyms> (1,540)
N/A

>  <Target> (1,540)
CDK

>  <Form> (1,540)
Free Base

>  <CAS> (1,540)
212844-53-6

>  <URL> (1,540)
http://www.selleckchem.com/products/purvalanol-a.html

$$$$
AZD2932.cdx
csChFnd80/03062013462D

 33 36  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6956    4.9077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0650    4.6166    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.7650    5.8290    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.8282    6.8694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1573    5.9754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9964    4.8547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7175    7.2584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  2 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 26  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
M  END
>  <Mol_ID> (1,541)
3037

>  <Formula> (1,541)
C24H25N5O4

>  <MolWeight> (1,541)
447.4864

>  <Cat> (1,541)
S7003

>  <Name> (1,541)
AZD2932

>  <Synonyms> (1,541)
N/A

>  <Target> (1,541)
PDGFR

>  <Form> (1,541)
Free Base

>  <CAS> (1,541)
883986-34-3

>  <URL> (1,541)
http://www.selleckchem.com/products/azd2932.html

$$$$
NU1025.cdx
csChFnd80/03062013462D

 13 14  0  0  0  0  0  0  0  0999 V2000
    2.4309    2.1052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    3.5052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2094    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0061    2.0947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2215    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6464    1.4105    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8558    2.1052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8558    3.5052    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6464    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6494    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0674    1.4039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2276    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  2  1  0  0  0  0
 10 11  2  0  0  0  0
  8 12  1  0  0  0  0
  6 13  1  0  0  0  0
M  END
>  <Mol_ID> (1,542)
3038

>  <Formula> (1,542)
C9H8N2O2

>  <MolWeight> (1,542)
176.17202

>  <Cat> (1,542)
S7730

>  <Name> (1,542)
NU1025

>  <Synonyms> (1,542)
NSC 696807

>  <Target> (1,542)
PARP

>  <Form> (1,542)
Free Base

>  <CAS> (1,542)
90417-38-2

>  <URL> (1,542)
http://www.selleckchem.com/products/nu1025.html

$$$$
Marimastat (BB-25.cdx
csChFnd80/03062013462D

 23 22  0  0  0  0  0  0  0  0999 V2000
    1.2124    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  3  8  1  6  0  0  0
  8  9  1  0  0  0  0
 10  9  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  1  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 17  2  0  0  0  0
 13 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 12 21  1  1  0  0  0
  2 22  2  0  0  0  0
  1 23  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Mol_ID> (1,543)
3039

>  <Formula> (1,543)
C15H29N3O5

>  <MolWeight> (1,543)
331.40786

>  <Cat> (1,543)
S7156

>  <Name> (1,543)
Marimastat (BB-2516)

>  <Synonyms> (1,543)
N/A

>  <Target> (1,543)
MMP

>  <Form> (1,543)
Free Base

>  <CAS> (1,543)
154039-60-8

>  <URL> (1,543)
http://www.selleckchem.com/products/marimastat.html

$$$$
Anisomycin.cdx
csChFnd80/03062013462D

 19 20  0  0  0  0  0  0  0  0999 V2000
    4.6458    2.1069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6359    0.7103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8463    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0627    0.6931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0726    2.0896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2851    2.7896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5005    2.0879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4235    0.0103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2080    0.7121    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0746    2.1138    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7069    2.4127    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    1.2042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9309    0.1585    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1222    3.0425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8318    5.4041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8418    4.4141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4895    4.7765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1447    3.6948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  2  9  1  0  0  0  0
 10  9  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  6  0  0  0
 12 19  1  1  0  0  0
 15 17  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
M  END
>  <Mol_ID> (1,544)
3040

>  <Formula> (1,544)
C14H19NO4

>  <MolWeight> (1,544)
265.30496

>  <Cat> (1,544)
S7409

>  <Name> (1,544)
Anisomycin

>  <Synonyms> (1,544)
Flagecidin 

>  <Target> (1,544)
JNK

>  <Form> (1,544)
Free Base

>  <CAS> (1,544)
22862-76-6

>  <URL> (1,544)
http://www.selleckchem.com/products/anisomycin.html

$$$$
MHY1485.cdx
csChFnd80/03062013462D

 28 31  0  0  0  0  0  0  0  0999 V2000
    6.0392    4.2374    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0529    2.8460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8399    2.1298    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6281    2.8137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6143    4.2221    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8125    4.9297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2611    2.1484    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4734    2.8483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4724    4.2739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6915    4.9623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8819    4.2783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8839    2.8509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6649    2.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0901    4.9759    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   12.0901    6.3759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3026    4.2759    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.0019    8.4324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0107    7.0324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8125    6.3248    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5858    7.0172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5771    8.4172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7851    9.1248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2080    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4199    2.1161    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4336    0.7076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2256    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0088    0.6924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  2  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
  8 13  2  0  0  0  0
 11 14  1  0  0  0  0
  7  8  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 17 22  1  0  0  0  0
  6 19  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 23 28  1  0  0  0  0
  4 25  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
M  END
>  <Mol_ID> (1,545)
3041

>  <Formula> (1,545)
C17H21N7O4

>  <MolWeight> (1,545)
387.39314

>  <Cat> (1,545)
S7811

>  <Name> (1,545)
MHY1485

>  <Synonyms> (1,545)
N/A

>  <Target> (1,545)
mTOR

>  <Form> (1,545)
Free Base

>  <CAS> (1,545)
326914-06-1

>  <URL> (1,545)
http://www.selleckchem.com/products/mhy1485.html

$$$$
ERK5-IN-1.cdx
csChFnd80/03062013462D

 47 53  0  0  0  0  0  0  0  0999 V2000
    6.0453   12.5830    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453   11.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578   10.4830    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702   11.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702   12.5830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578   13.2830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5648   10.3101    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9297   10.6216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5371   11.8830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9297   13.1443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5648   13.4559    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7183    9.4649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1144    9.5695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7218   10.8309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9332   11.9876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2532    8.9452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2532   14.8208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8026   14.2389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9659    8.3950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0914    7.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4563    6.6891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1744    7.8909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371   10.4854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    9.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    9.0879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    4.1976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.1976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.0879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11  5  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15  9  1  0  0  0  0
  7 16  1  0  0  0  0
 11 17  1  0  0  0  0
 10 18  2  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 16  1  0  0  0  0
  2 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 24  1  0  0  0  0
 25 30  1  0  0  0  0
 30 31  1  0  0  0  0
 27 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 33  1  0  0  0  0
 37 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 40  1  0  0  0  0
 43 46  1  0  0  0  0
 31 47  1  0  0  0  0
M  END
>  <Mol_ID> (1,546)
3042

>  <Formula> (1,546)
C36H46N8O3

>  <MolWeight> (1,546)
638.80224

>  <Cat> (1,546)
S7334

>  <Name> (1,546)
ERK5-IN-1

>  <Synonyms> (1,546)
N/A

>  <Target> (1,546)
ERK

>  <Form> (1,546)
Free Base

>  <CAS> (1,546)
1435488-37-1

>  <URL> (1,546)
http://www.selleckchem.com/products/erk5-in-1.html

$$$$
SU6656.cdx
csChFnd80/03062013462D

 26 29  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8263    3.8641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6166    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1957    4.1552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2361    3.2184    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4485    3.9184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1574    5.2878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7651    5.4341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7800    3.4858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8204    4.4226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5293    5.7920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1979    6.2246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  9 10  2  0  0  0  0
  8 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 12  2  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 15  1  0  0  0  0
  1 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 21 25  2  0  0  0  0
 21 26  2  0  0  0  0
M  END
>  <Mol_ID> (1,547)
3043

>  <Formula> (1,547)
C19H21N3O3S

>  <MolWeight> (1,547)
371.45334

>  <Cat> (1,547)
S7774

>  <Name> (1,547)
SU6656

>  <Synonyms> (1,547)
N/A

>  <Target> (1,547)
Src

>  <Form> (1,547)
Free Base

>  <CAS> (1,547)
330161-87-0

>  <URL> (1,547)
http://www.selleckchem.com/products/su6656.html

$$$$
KNK437.cdx
csChFnd80/03062013462D

 18 20  0  0  0  0  0  0  0  0999 V2000
    2.1544    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    2.5326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    0.2674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1917    2.7953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0108    1.6599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3437    2.0880    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3484    3.4880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0184    3.9251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5737    0.3299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4735    1.2613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7544    1.8265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  2  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 11  1  0  0  0  0
 12 16  2  0  0  0  0
 13 17  1  0  0  0  0
 17 18  2  0  0  0  0
M  END
>  <Mol_ID> (1,548)
3045

>  <Formula> (1,548)
C13H11NO4

>  <MolWeight> (1,548)
245.23074

>  <Cat> (1,548)
S7750

>  <Name> (1,548)
KNK437

>  <Synonyms> (1,548)
N/A

>  <Target> (1,548)
HSP (e.g. HSP90)

>  <Form> (1,548)
Free Base

>  <CAS> (1,548)
218924-25-5

>  <URL> (1,548)
http://www.selleckchem.com/products/knk437.html

$$$$
cyclo(RGDfK).cdx
csChFnd80/03062013462D

 50 50  0  0  0  0  0  0  0  0999 V2000
   12.2005   11.0963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8005   11.0963    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.6005   11.0963    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.2005    9.6963    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.2005   12.4963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9881   13.1963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4129   13.1963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3945    7.2056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2887    5.7524    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5054    5.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7093    5.7312    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.8390    7.4063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5588    8.0116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1143    7.8109    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9449    7.0049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8554    5.7524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0721    5.0500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7742    7.7942    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4240    7.3672    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7778    6.4548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3874    5.1891    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7570    4.8765    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4443    9.4069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5054    3.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9217    5.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1155    5.7204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3369    5.0153    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1155    7.1100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9449    8.4048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9600    4.3563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9730    9.1800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8723   10.0451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5727    9.5244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4720   10.3894    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1724    9.8687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   10.7337    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9736    8.4829    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3827    6.5719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5145    4.0945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1301    4.3032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2572    3.2086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8729    3.4173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.3227    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0721    3.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7745    2.4333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0721    1.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7745    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1794    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8818    1.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1794    2.4333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  8  1  0  0  0  0
  8 14  1  0  0  0  0
 14 15  1  0  0  0  0
 16 17  1  0  0  0  0
 17  9  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 16  1  0  0  0  0
 13 23  2  0  0  0  0
 10 24  2  0  0  0  0
 11 25  1  1  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 15 29  2  0  0  0  0
 16 30  2  0  0  0  0
 18 31  1  1  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
 20 38  2  0  0  0  0
 21 39  1  1  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 17 44  1  6  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 50 45  1  0  0  0  0
M  END
>  <Mol_ID> (1,549)
3046

>  <Formula> (1,549)
C29H42F3N9O9

>  <MolWeight> (1,549)
717.6938896

>  <Cat> (1,549)
S7834

>  <Name> (1,549)
Cyclo (-RGDfK)

>  <Synonyms> (1,549)
N/A

>  <Target> (1,549)
Integrin

>  <Form> (1,549)
Free Base

>  <CAS> (1,549)
161552-03-0

>  <URL> (1,549)
http://www.selleckchem.com/products/cyclo-rgdfk.html

$$$$
D 4476.cdx
csChFnd80/03062013462D

 30 34  0  0  0  0  0  0  0  0999 V2000
    4.9171    5.7977    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3204    4.4570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7200    4.4263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1818    5.7479    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0675    6.5955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0983    7.9952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3258    8.6684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3566   10.0680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1599   10.7945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9323   10.1213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9016    8.7217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1906   12.1942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9939   12.9206    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4182   12.8673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4728    3.3428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5178    3.2758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9204    2.0097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7182    0.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1134    0.9749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7108    2.2411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9130    3.3915    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0840    3.5197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2364    2.4054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7776    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1663    0.9373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0139    2.0516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8476    2.5823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5412    0.1769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9300    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  6  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
  2 15  1  0  0  0  0
  3 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
 15 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 15  1  0  0  0  0
 23 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 24  1  0  0  0  0
M  END
>  <Mol_ID> (1,550)
3047

>  <Formula> (1,550)
C23H18N4O3

>  <MolWeight> (1,550)
398.41402

>  <Cat> (1,550)
S7642

>  <Name> (1,550)
D 4476

>  <Synonyms> (1,550)
N/A

>  <Target> (1,550)
Others

>  <Form> (1,550)
Free Base

>  <CAS> (1,550)
301836-43-1

>  <URL> (1,550)
http://www.selleckchem.com/products/d-4476.html

$$$$
XL147.cdx
csChFnd80/03062013462D

 37 40  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.0976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.8976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.8951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.7976    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    2.7976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3158    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7322    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    9.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.0879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.2927    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    1.4024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3158    0.7049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2240    4.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8240    4.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 12 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 12  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 25 32  1  0  0  0  0
 14 33  2  0  0  0  0
 14 34  2  0  0  0  0
 22 35  2  0  0  0  0
 23 36  1  0  0  0  0
 37 23  1  0  0  0  0
M  END
>  <Mol_ID> (1,551)
3048

>  <Formula> (1,551)
C25H25ClN6O4S

>  <MolWeight> (1,551)
541.0218

>  <Cat> (1,551)
S7645

>  <Name> (1,551)
Pilaralisib (XL147)

>  <Synonyms> (1,551)
N/A

>  <Target> (1,551)
PI3K

>  <Form> (1,551)
Free Base

>  <CAS> (1,551)
934526-89-3

>  <URL> (1,551)
http://www.selleckchem.com/products/pilaralisib-xl147.html

$$$$
AT7519 HCl.cdx
csChFnd80/03062013462D

 26 27  0  0  0  0  0  0  0  0999 V2000
    1.2082    7.7422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.6422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    7.7422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    8.4422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6447    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    5.6447    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.2471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    3.5495    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.1544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4963    1.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9289    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3289    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7615    1.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0884    1.7626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3784    3.1273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1252    0.8291    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4520    1.2602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4924    0.3234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8239    0.7560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1150    2.1254    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0746    3.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7431    2.6296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6034    5.4526    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  4  8  1  0  0  0  0
  3  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 12  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 20  1  0  0  0  0
M  END
>  <Mol_ID> (1,552)
3050

>  <Formula> (1,552)
C16H18Cl3N5O2

>  <MolWeight> (1,552)
418.70542

>  <Cat> (1,552)
S7808

>  <Name> (1,552)
AT7519 HCl

>  <Synonyms> (1,552)
N/A

>  <Target> (1,552)
CDK

>  <Form> (1,552)
Hydrochloride

>  <CAS> (1,552)
902135-91-5

>  <URL> (1,552)
http://www.selleckchem.com/products/at7519-hcl.html

$$$$
VER155008.cdx
csChFnd80/03062013462D

 38 42  0  0  0  0  0  0  0  0999 V2000
    0.0000    6.7608    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.3608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.6608    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.3608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.7608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.4608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7563    4.9282    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    6.0608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7563    7.1935    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.8608    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9793    6.0608    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6792    7.2733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0793    7.2733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7792    6.0608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1793    6.0608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8792    7.2733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1793    8.4857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7792    8.4857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8792    9.6981    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   12.2793    7.2733    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.1890    3.5967    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3661    2.4641    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1890    1.3315    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5205    1.7641    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5205    3.1641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9661    2.4641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7563    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6531    0.9412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9320    1.5106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0647    0.6877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3436    1.2572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4763    0.4343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7552    1.0037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9016    2.3960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7689    3.2189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4900    2.6495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1805    2.9655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4592    3.5348    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  6 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 17 19  1  0  0  0  0
 16 20  1  0  0  0  0
 21  7  1  6  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 21  1  0  0  0  0
 22 26  1  1  0  0  0
 23 27  1  1  0  0  0
 24 28  1  6  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 31  1  0  0  0  0
 34 37  1  0  0  0  0
 37 38  3  0  0  0  0
M  END
>  <Mol_ID> (1,553)
3051

>  <Formula> (1,553)
C25H23Cl2N7O4

>  <MolWeight> (1,553)
556.40062

>  <Cat> (1,553)
S7751

>  <Name> (1,553)
VER155008

>  <Synonyms> (1,553)
C07

>  <Target> (1,553)
HSP (e.g. HSP90)

>  <Form> (1,553)
Free Base

>  <CAS> (1,553)
1134156-31-2

>  <URL> (1,553)
http://www.selleckchem.com/products/ver155008.html

$$$$
ARRY-614.cdx
csChFnd80/03062013462D

 41 45  0  0  0  0  0  0  0  0999 V2000
    3.5584    4.7764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5584    3.3764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7708    2.6764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9832    3.3764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9832    4.7764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7708    5.4764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2269    5.2090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4040    4.0764    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2269    2.9438    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7958    1.6169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4311    1.3269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1915    5.4740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1915    6.8691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4039    7.5691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4039    8.9691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1915    9.6691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9790    8.9691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9790    7.5691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1915   11.0643    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.6121    6.8715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8204    7.5691    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0286    6.8715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1442    7.7093    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.4275    7.1620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7402    5.7974    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.1346    5.6730    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.6838    6.9608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6288    7.8811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0437    7.2724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9935    6.2505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4539    8.6059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4036    7.5839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8231    4.7460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4493    5.0154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5290    3.9604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9826    2.6359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3564    2.3664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2767    3.4215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0286    5.4715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0656    1.5845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  2  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  5 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 17 20  1  0  0  0  0
 15 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 25  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
 26 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 34  1  0  0  0  0
 23 40  2  0  0  0  0
 37 41  1  0  0  0  0
M  END
>  <Mol_ID> (1,554)
3052

>  <Formula> (1,554)
C31H33FN6O3

>  <MolWeight> (1,554)
556.6305232

>  <Cat> (1,554)
S7799

>  <Name> (1,554)
Pexmetinib (ARRY-614)

>  <Synonyms> (1,554)
N/A

>  <Target> (1,554)
p38 MAPK

>  <Form> (1,554)
Free Base

>  <CAS> (1,554)
945614-12-0

>  <URL> (1,554)
http://www.selleckchem.com/products/pexmetinib-arry-614.html

$$$$
Pyridostatin.cdx
csChFnd80/03062013462D

 51 54  0  0  0  0  0  0  0  0999 V2000
    8.3894    4.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9883    4.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2878    3.6316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9883    2.4183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3894    2.4183    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0899    3.6316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2902    6.0542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9883    7.2633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2902    8.4724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9883    9.6816    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4861    3.6316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1842    2.4225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1842    4.8408    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5793    4.8408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3266    3.7101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7499    3.7788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3793    5.0044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6320    6.1896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2320    6.1350    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.7793    5.0590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4320    6.2988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6848    7.4839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2848    7.4293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2902    1.2091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9883    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8940    1.2091    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1959    2.4183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8964    3.6316    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1959    4.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7948    4.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0943    3.6316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7948    2.4183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4480    2.5696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8675    2.5696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5717    3.7893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9618    3.7893    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8964    6.0584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1959    7.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7970    7.3263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0986    6.1675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6981    3.6316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6981    1.2134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.4635    7.8835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0673    7.8835    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   20.8597    7.8835    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   19.4635    6.4873    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   19.4635    9.2797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2544    9.9778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6727    9.9778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 18  1  0  0  0  0
  4 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 27  1  0  0  0  0
 16 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 29 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 30  1  0  0  0  0
 31 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 45 48  1  0  0  0  0
 45 49  1  0  0  0  0
 49 50  2  0  0  0  0
 49 51  1  0  0  0  0
M  END
>  <Mol_ID> (1,555)
3053

>  <Formula> (1,555)
C33H33F3N8O7

>  <MolWeight> (1,555)
710.6597296

>  <Cat> (1,555)
S7444

>  <Name> (1,555)
Pyridostatin Trifluoroacetate Salt

>  <Synonyms> (1,555)
N/A

>  <Target> (1,555)
DNA/RNA Synthesis

>  <Form> (1,555)
trifluoroacetat

>  <CAS> (1,555)
1085412-37-8

>  <URL> (1,555)
http://www.selleckchem.com/products/pyridostatin-trifluoroacetate-salt.html

$$$$
LY3009120.cdx
csChFnd80/03062013462D

 31 33  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.9000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 19 20  1  0  0  0  0
 17 21  1  0  0  0  0
 16 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 23 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
M  END
>  <Mol_ID> (1,556)
3054

>  <Formula> (1,556)
C23H29FN6O

>  <MolWeight> (1,556)
424.5143632

>  <Cat> (1,556)
S7842

>  <Name> (1,556)
LY3009120

>  <Synonyms> (1,556)
N/A

>  <Target> (1,556)
Raf

>  <Form> (1,556)
Free Base

>  <CAS> (1,556)
1454682-72-4

>  <URL> (1,556)
http://www.selleckchem.com/products/ly3009120.html

$$$$
GSK J1.cdx
csChFnd80/03062013462D

 29 32  0  0  0  0  0  0  0  0999 V2000
    6.3142    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3142    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5267    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7391    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7391    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5267    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5267    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3142    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3142    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5267    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7391    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7391    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9473    6.9976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1556    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3638    6.9976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5720    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7802    6.9976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5720    4.9049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1060    6.9976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2106    8.3937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1844    9.3459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    9.1372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    7.9248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6115    6.6216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9493    6.2089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000   10.3497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000   10.3497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.1372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    7.9248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
  5 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
  1 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 19  1  0  0  0  0
 22 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 23  1  0  0  0  0
M  END
>  <Mol_ID> (1,557)
3055

>  <Formula> (1,557)
C22H23N5O2

>  <MolWeight> (1,557)
389.45032

>  <Cat> (1,557)
S7581

>  <Name> (1,557)
GSK J1

>  <Synonyms> (1,557)
N/A

>  <Target> (1,557)
Histone Demethylase

>  <Form> (1,557)
Free Base

>  <CAS> (1,557)
1373422-53-7

>  <URL> (1,557)
http://www.selleckchem.com/products/gsk-j1.html

$$$$
BG45.cdx
csChFnd80/03062013462D

 16 17  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
  7 15  2  0  0  0  0
 14 16  1  0  0  0  0
M  END
>  <Mol_ID> (1,558)
3056

>  <Formula> (1,558)
C11H10N4O

>  <MolWeight> (1,558)
214.2233

>  <Cat> (1,558)
S7689

>  <Name> (1,558)
BG45

>  <Synonyms> (1,558)
N/A

>  <Target> (1,558)
HDAC

>  <Form> (1,558)
Free Base

>  <CAS> (1,558)
926259-99-6

>  <URL> (1,558)
http://www.selleckchem.com/products/bg45.html

$$$$
HTH-01-015.cdx
csChFnd80/03062013462D

 35 40  0  0  0  0  0  0  0  0999 V2000
    4.9506    9.1986    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9506    7.7986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1630    7.0986    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3754    7.7986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3754    9.1986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1630    9.8986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4700    6.9257    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8349    7.2372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4423    8.4986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8349    9.7599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4700   10.0715    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6235    6.0805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0196    6.1851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6271    7.4465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8384    8.6032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8083    5.0284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2044    5.1330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8118    6.3944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0232    7.5511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1585   11.4364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7078   10.8545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1585    5.5608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7381    7.0986    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1630   11.2986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7381    5.6986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6055    4.8757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0381    3.5442    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4381    3.5442    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8708    4.8757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2152    2.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    2.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5694    0.1463    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9618    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7847    1.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11  5  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15  9  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 11 20  1  0  0  0  0
 10 21  2  0  0  0  0
  7 22  1  0  0  0  0
  2 23  1  0  0  0  0
  6 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 25  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 30  1  0  0  0  0
M  END
>  <Mol_ID> (1,559)
3057

>  <Formula> (1,559)
C26H28N8O

>  <MolWeight> (1,559)
468.55352

>  <Cat> (1,559)
S7318

>  <Name> (1,559)
HTH-01-015

>  <Synonyms> (1,559)
N/A

>  <Target> (1,559)
AMPK

>  <Form> (1,559)
Free Base

>  <CAS> (1,559)
1613724-42-7

>  <URL> (1,559)
http://www.selleckchem.com/products/hth-01-015.html

$$$$
PLX3397.cdx
csChFnd80/03062013462D

 29 32  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9688    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9688    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.4014    3.8641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7708    4.1552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7076    3.1148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0770    3.4059    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5096    4.7373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5728    5.7777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2034    5.4867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8790    5.0284    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8158    3.9880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1852    4.2791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1220    3.2387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4914    3.5298    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.9240    4.8612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9873    5.9016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6179    5.6106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2887    5.1513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2222    4.1145    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.7198    6.4782    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.6533    5.4414    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  1 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 20  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
M  END
>  <Mol_ID> (1,560)
3058

>  <Formula> (1,560)
C20H15ClF3N5

>  <MolWeight> (1,560)
417.8148096

>  <Cat> (1,560)
S7818

>  <Name> (1,560)
Pexidartinib (PLX3397)

>  <Synonyms> (1,560)
N/A

>  <Target> (1,560)
CSF-1R

>  <Form> (1,560)
Free Base

>  <CAS> (1,560)
1029044-16-3

>  <URL> (1,560)
http://www.selleckchem.com/products/pexidartinib-plx3397.html

$$$$
GDC-0973(XL518,RG7420.cdx
csChFnd80/03062013462D

 30 33  0  0  0  0  0  0  0  0999 V2000
    5.9146    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9146    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1271    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3395    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3395    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1271    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5520    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7644    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1271    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9146    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3395    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1271    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.5520    1.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.7644    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9768    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1893    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1893    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9768    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9768    5.6000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.4017    1.4000    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    5.5523    7.6523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    7.2900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5623    5.9377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    7.2900    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1000    8.5024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    8.5024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.2900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    6.0775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    6.0775    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8377    8.6422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  3 12  1  0  0  0  0
  4 13  1  0  0  0  0
  8 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18  8  1  0  0  0  0
 18 19  1  0  0  0  0
 16 20  1  0  0  0  0
 10 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 10  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 24 29  1  1  0  0  0
 22 30  1  0  0  0  0
M  END
>  <Mol_ID> (1,561)
3059

>  <Formula> (1,561)
C21H21F3IN3O2

>  <MolWeight> (1,561)
531.3100196

>  <Cat> (1,561)
S8041

>  <Name> (1,561)
Cobimetinib (GDC-0973, RG7420)

>  <Synonyms> (1,561)
XL518

>  <Target> (1,561)
MEK

>  <Form> (1,561)
Free Base

>  <CAS> (1,561)
934660-93-2

>  <URL> (1,561)
http://www.selleckchem.com/products/cobimetinib-gdc-0973-rg7420.html

$$$$
BVD-523.cdx
csChFnd80/03062013462D

 29 31  0  0  0  0  0  0  0  0999 V2000
    4.9944    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9944    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2068    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4193    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4193    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2068    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2068    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3394    5.0229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9068    6.3544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5068    6.3544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0742    5.0229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7820    2.8000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.6317    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8441    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0566    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8441    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6839    7.4870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2534    8.7660    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2916    7.3407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4305    9.8986    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9999   11.1776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0381    9.7522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3922   11.3239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2152   10.8849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229   10.7385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2535    9.4596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0764    8.3269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4687    8.4733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   11.8712    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  7  1  0  0  0  0
  1 12  1  0  0  0  0
  4 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 10 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  1  0  0  0
 21 23  1  0  0  0  0
 22 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 22  1  0  0  0  0
 25 29  1  0  0  0  0
M  END
>  <Mol_ID> (1,562)
3060

>  <Formula> (1,562)
C21H22Cl2N4O2

>  <MolWeight> (1,562)
433.33098

>  <Cat> (1,562)
S7854

>  <Name> (1,562)
Ulixertinib (BVD-523, VRT752271)

>  <Synonyms> (1,562)
N/A

>  <Target> (1,562)
ERK

>  <Form> (1,562)
Free Base

>  <CAS> (1,562)
869886-67-9

>  <URL> (1,562)
http://www.selleckchem.com/products/ulixertinib-bvd-523-vrt752271.html

$$$$
BPTES.cdx
csChFnd80/03062013462D

 35 38  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.0757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0276    0.6760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2536    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4520    0.7238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4244    2.1235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1984    2.7995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6228    2.8472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8488    2.1713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0472    2.8950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3673    3.0140    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2193    2.2128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6265    0.8734    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0262    0.8467    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4841    2.1697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8764    0.7715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7087    2.8381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8999    2.1117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0988    2.8252    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.3161    2.1437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5150    2.8572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8330    2.0786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2479    0.7415    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.6477    0.7229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.0980    2.0485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9764    2.8863    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   20.2964    2.7722    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.5182    2.0986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7124    2.8198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9342    2.1462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5457    0.7037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.9617    0.7465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1877    0.0705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3861    0.7943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3586    2.1940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1326    2.8700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 10  1  0  0  0  0
  9 11  1  0  0  0  0
  8 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 21  1  0  0  0  0
 20 21  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 27 30  2  0  0  0  0
 29 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 29  1  0  0  0  0
M  END
>  <Mol_ID> (1,563)
3062

>  <Formula> (1,563)
C24H24N6O2S3

>  <MolWeight> (1,563)
524.68136

>  <Cat> (1,563)
S7753

>  <Name> (1,563)
BPTES

>  <Synonyms> (1,563)
N/A

>  <Target> (1,563)
Glutaminase

>  <Form> (1,563)
Free Base

>  <CAS> (1,563)
314045-39-1

>  <URL> (1,563)
http://www.selleckchem.com/products/bptes.html

$$$$
Licochalcone A.cdx
csChFnd80/03062013462D

 25 26  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8244    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4244    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  2 11  1  0  0  0  0
 10 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 10  1  0  0  0  0
 12 17  1  0  0  0  0
  7 18  2  0  0  0  0
 15 19  1  0  0  0  0
 17 20  1  0  0  0  0
 14 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  2  0  0  0  0
 19 24  1  0  0  0  0
 25 19  1  0  0  0  0
M  END
>  <Mol_ID> (1,564)
3064

>  <Formula> (1,564)
C21H22O4

>  <MolWeight> (1,564)
338.39698

>  <Cat> (1,564)
S7828

>  <Name> (1,564)
Licochalcone A

>  <Synonyms> (1,564)
N/A

>  <Target> (1,564)
Estrogen/progestogen Receptor

>  <Form> (1,564)
Free Base

>  <CAS> (1,564)
58749-22-7

>  <URL> (1,564)
http://www.selleckchem.com/products/licochalcone-a.html

$$$$
E3330.cdx
csChFnd80/03062013462D

 27 27  0  0  0  0  0  0  0  0999 V2000
    2.4249    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   11.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   10.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    9.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870   11.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  2  0  0  0  0
  3  8  2  0  0  0  0
  1  9  1  0  0  0  0
  9 10  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
  5 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 14 18  1  0  0  0  0
  4 27  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
>  <Mol_ID> (1,565)
3065

>  <Formula> (1,565)
C21H30O6

>  <MolWeight> (1,565)
378.4593

>  <Cat> (1,565)
S7445

>  <Name> (1,565)
E3330

>  <Synonyms> (1,565)
N/A

>  <Target> (1,565)
DNA/RNA Synthesis

>  <Form> (1,565)
Free Base

>  <CAS> (1,565)
136164-66-4

>  <URL> (1,565)
http://www.selleckchem.com/products/e3330.html

$$$$
Endoxifen HCl.cdx
csChFnd80/03062013462D

 29 30  0  0  0  0  0  0  0  0999 V2000
    6.0411    3.5292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    2.1292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    1.4292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.1292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    3.5292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    4.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    4.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0784    4.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7760    5.4374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2909    3.5292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2909    2.1292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5033    1.4292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7157    2.1292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7157    3.5292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5033    4.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4578    7.1750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4578    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6702    5.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8827    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8827    7.1750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6702    7.8750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2496    7.8726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8329    1.4316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    2.1292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    1.4316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.1292    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1712    5.4374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0769    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
 19  7  1  0  0  0  0
 16 22  1  0  0  0  0
  2 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
  9 28  1  0  0  0  0
M  END
>  <Mol_ID> (1,566)
3066

>  <Formula> (1,566)
C25H28ClNO2

>  <MolWeight> (1,566)
409.94832

>  <Cat> (1,566)
S7839

>  <Name> (1,566)
Endoxifen HCl

>  <Synonyms> (1,566)
N/A

>  <Target> (1,566)
Estrogen/progestogen Receptor

>  <Form> (1,566)
Hydrochloride

>  <CAS> (1,566)
1032008-74-4

>  <URL> (1,566)
http://www.selleckchem.com/products/endoxifen-hcl.html

$$$$
Cilengitide (EMD 121974).cdx
csChFnd80/03062013462D

 49 49  0  0  0  0  0  0  0  0999 V2000
    5.6757    6.1291    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5334    6.9088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0331    6.0203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8986    4.7148    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7067    4.6059    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4453    6.0928    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8908    6.8363    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7200    3.7899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1552    2.4843    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6603    2.4843    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3052    2.4843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9270    2.4843    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2849    1.4145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5485    3.4273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0592    1.1424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8311    3.7536    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9067    1.6502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3206    6.5462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5334    8.3051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1702    3.0827    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1397    6.5644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3600    4.0982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0850    1.3238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4012    1.1424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2614    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4351    2.9739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9473    4.7873    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.5276    2.4117    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6757    4.7328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8726    8.2326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.5621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9040    7.9606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1911    4.0982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9682    5.8209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6757    8.9218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0876    8.9035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5803    8.4502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9920    8.8491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5719    5.4763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3264    9.8465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7382   10.2636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4325   10.7531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1287    4.8055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3445    5.5074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9171    5.5050    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.1287    3.4065    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.1287    6.2045    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   19.5560    4.8080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3445    6.9064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  7  1  1  0  0  0  0
 29  1  1  0  0  0  0
  6  2  1  0  0  0  0
 19  2  2  0  0  0  0
  3  7  1  0  0  0  0
  5  3  1  0  0  0  0
 18  3  2  0  0  0  0
  4  6  1  0  0  0  0
  8  4  1  0  0  0  0
 16  5  1  0  0  0  0
  6 21  1  6  0  0  0
  7 30  1  1  0  0  0
  9  8  1  0  0  0  0
 22  8  2  0  0  0  0
 10  9  1  0  0  0  0
  9 13  1  1  0  0  0
 15 10  1  0  0  0  0
 11 16  1  0  0  0  0
 12 11  1  0  0  0  0
 23 11  2  0  0  0  0
 24 12  1  0  0  0  0
 17 13  1  0  0  0  0
 14 27  1  0  0  0  0
 20 14  2  0  0  0  0
 28 14  1  0  0  0  0
 25 15  2  0  0  0  0
 15 24  1  0  0  0  0
 16 33  1  1  0  0  0
 26 17  2  0  0  0  0
 31 17  1  0  0  0  0
 32 21  1  0  0  0  0
 27 34  1  0  0  0  0
 35 30  1  0  0  0  0
 36 30  1  0  0  0  0
 37 32  2  0  0  0  0
 38 32  1  0  0  0  0
 39 33  1  0  0  0  0
 34 39  1  0  0  0  0
 40 37  1  0  0  0  0
 41 38  2  0  0  0  0
 40 42  2  0  0  0  0
 42 41  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 43 46  1  0  0  0  0
 43 47  1  0  0  0  0
 44 48  1  0  0  0  0
 44 49  2  0  0  0  0
M  END
>  <Mol_ID> (1,567)
3067

>  <Formula> (1,567)
C29H41F3N8O9

>  <MolWeight> (1,567)
702.6792496

>  <Cat> (1,567)
S7077

>  <Name> (1,567)
Cilengitide trifluoroacetate

>  <Synonyms> (1,567)
EMD 121974, NSC 707544

>  <Target> (1,567)
Integrin

>  <Form> (1,567)
Trifluoroacetat

>  <CAS> (1,567)
188968-51-6

>  <URL> (1,567)
http://www.selleckchem.com/products/cilengitide-emd-121974-nsc-707544.html

$$$$
KC7F2.cdx
csChFnd80/03062013462D

 30 31  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.7000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.5000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.2000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    5.6000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
  9 19  2  0  0  0  0
  9 20  2  0  0  0  0
 18 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 21  1  0  0  0  0
 18 27  2  0  0  0  0
 18 28  2  0  0  0  0
 26 29  1  0  0  0  0
 23 30  1  0  0  0  0
M  END
>  <Mol_ID> (1,568)
3068

>  <Formula> (1,568)
C16H16Cl4N2O4S4

>  <MolWeight> (1,568)
570.38124

>  <Cat> (1,568)
S7946

>  <Name> (1,568)
KC7F2

>  <Synonyms> (1,568)
N/A

>  <Target> (1,568)
HIF

>  <Form> (1,568)
Free Base

>  <CAS> (1,568)
927822-86-4

>  <URL> (1,568)
http://www.selleckchem.com/products/kc7f2.html

$$$$
T-705 (Favipiravir).cdx
csChFnd80/03062013462D

 11 11  0  0  0  0  0  0  0  0999 V2000
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
M  END
>  <Mol_ID> (1,569)
3069

>  <Formula> (1,569)
C5H4FN3O2

>  <MolWeight> (1,569)
157.1025632

>  <Cat> (1,569)
S7975

>  <Name> (1,569)
Favipiravir (T-705)

>  <Synonyms> (1,569)
N/A

>  <Target> (1,569)
DNA/RNA Synthesis

>  <Form> (1,569)
Free Base

>  <CAS> (1,569)
259793-96-9

>  <URL> (1,569)
http://www.selleckchem.com/products/favipiravir-t-705.html

$$$$

csChFnd80/03062013462D

 33 37  0  0  0  0  0  0  0  0999 V2000
    8.4716    2.1114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4584    0.7114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6641    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8831    0.6885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8964    2.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6906    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2105    0.2433    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0440    1.3681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2319    2.5084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4440    1.3548    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1796    5.7244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2659    2.8228    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0469    2.1343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8411    2.8458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0336    0.7344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2059    6.6767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6173    7.9470    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2273    7.7798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9568    6.4061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1730    8.7008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8482    8.2483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5777    6.8746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6320    5.9536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2528    6.4221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1985    7.3432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2451    3.9084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2204    4.9512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4376    4.2596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6263    2.1597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.8686    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0132    4.2915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2058    2.1801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  8 10  2  0  0  0  0
  1 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 11 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 11  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 19  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
  9 26  2  0  0  0  0
 26 11  1  0  0  0  0
 27 28  1  0  0  0  0
 14 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 28  1  0  0  0  0
 27 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 30  1  0  0  0  0
M  END
>  <Mol_ID> (1,570)
3070

>  <Formula> (1,570)
C26H28N4O3

>  <MolWeight> (1,570)
444.52552

>  <Cat> (1,570)
S7921

>  <Name> (1,570)
DEL-22379

>  <Synonyms> (1,570)
N/A

>  <Target> (1,570)
ERK

>  <Form> (1,570)
Free Base

>  <CAS> (1,570)
181223-80-3

>  <URL> (1,570)
http://www.selleckchem.com/products/del-22379.html

$$$$
BBI608(Napabucasin.cdx
csChFnd80/03062013462D

 18 20  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1812    1.6674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1812    3.9326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4041    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1041    1.5876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1041    4.0124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  9  1  0  0  0  0
 10 14  2  0  0  0  0
  7 15  2  0  0  0  0
 12 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
M  END
>  <Mol_ID> (1,571)
3071

>  <Formula> (1,571)
C14H8O4

>  <MolWeight> (1,571)
240.21092

>  <Cat> (1,571)
S7977

>  <Name> (1,571)
Napabucasin

>  <Synonyms> (1,571)
N/A

>  <Target> (1,571)
STAT

>  <Form> (1,571)
Free Base

>  <CAS> (1,571)
83280-65-3

>  <URL> (1,571)
http://www.selleckchem.com/products/napabucasin-bbi608.html

$$$$
STF-31.cdx
csChFnd80/03062013462D

 30 32  0  0  0  0  0  0  0  0999 V2000
    6.9879    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3879    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0879    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3879    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9879    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2878    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8927    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1951    0.0042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1951    2.4207    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    3.6331    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4830    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1806    2.4207    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5757    2.4207    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.9708    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6708    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0708    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7708    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0708    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6708    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1660    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1660    3.8158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1660    1.0255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5611    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5757    1.0255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5757    3.8158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
  3 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 19  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 18 29  2  0  0  0  0
 18 30  2  0  0  0  0
M  END
>  <Mol_ID> (1,572)
3072

>  <Formula> (1,572)
C23H25N3O3S

>  <MolWeight> (1,572)
423.5279

>  <Cat> (1,572)
S7931

>  <Name> (1,572)
STF-31

>  <Synonyms> (1,572)
N/A

>  <Target> (1,572)
GLUT1

>  <Form> (1,572)
Free Base

>  <CAS> (1,572)
724741-75-7

>  <URL> (1,572)
http://www.selleckchem.com/products/stf-31.html

$$$$
PFI-4.cdx
csChFnd80/03062013462D

 28 31  0  0  0  0  0  0  0  0999 V2000
    4.8413    3.7810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.3810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    1.6810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.3810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    3.7810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5977    1.9484    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4206    3.0810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5977    4.2136    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0288    5.5405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0288    0.6215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.6834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.4785    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.8737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.5713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.5713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.9713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.6713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.9713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.5713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.8713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    8.6688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331   10.0640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3541    2.2528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4174    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1174    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4868    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8157    3.0810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  9 10  1  0  0  0  0
  7 11  1  0  0  0  0
  2 12  1  0  0  0  0
  1 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 15  1  0  0  0  0
 17 22  1  0  0  0  0
 22 23  1  0  0  0  0
 12 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 12  1  0  0  0  0
  8 28  2  0  0  0  0
M  END
>  <Mol_ID> (1,573)
3073

>  <Formula> (1,573)
C21H24N4O3

>  <MolWeight> (1,573)
380.44026

>  <Cat> (1,573)
S7906

>  <Name> (1,573)
PFI-4

>  <Synonyms> (1,573)
N/A

>  <Target> (1,573)
Epigenetic Reader Domain

>  <Form> (1,573)
Free Base

>  <CAS> (1,573)
900305-37-5

>  <URL> (1,573)
http://www.selleckchem.com/products/pfi-4.html

$$$$
L-685,458.cdx
csChFnd80/03062013462D

 49 51  0  0  0  0  0  0  0  0999 V2000
    6.0411    4.1927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2536    4.8927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4660    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    4.8927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8909    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    4.8927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    4.1927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.5282    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7406    4.1927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9531    4.8927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.1655    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3779    4.8927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1655    2.7927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9531    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1655    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3779    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5904    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5904    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3779    9.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1655    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5282    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3157    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    0.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8763    2.4623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6784    6.2878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    6.9854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    6.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    6.9854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    8.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    9.0854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8867    8.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536    6.2878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8329    4.8903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0411    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2494    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2494    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4618    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4618    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    4.8903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 10 14  1  1  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
  8 21  2  0  0  0  0
  7 22  1  6  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
  5 26  2  0  0  0  0
  4 27  1  1  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 28  1  0  0  0  0
  2 34  1  6  0  0  0
  1 35  1  0  0  0  0
 35 36  1  0  0  0  0
 37  1  1  6  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 38  1  0  0  0  0
 36 44  1  0  0  0  0
 36 45  2  0  0  0  0
 44 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 46 49  1  0  0  0  0
M  END
>  <Mol_ID> (1,574)
3074

>  <Formula> (1,574)
C39H52N4O6

>  <MolWeight> (1,574)
672.85338

>  <Cat> (1,574)
S7673

>  <Name> (1,574)
L-685,458

>  <Synonyms> (1,574)
N/A

>  <Target> (1,574)
Gamma-secretase

>  <Form> (1,574)
Free Base

>  <CAS> (1,574)
292632-98-5

>  <URL> (1,574)
http://www.selleckchem.com/products/l-685-458.html

$$$$
RG7112 (RO5045337).cdx
csChFnd80/03062013462D

 49 53  0  0  0  0  0  0  0  0999 V2000
    4.5226    5.5371    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5226    4.1371    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8541    3.7045    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6770    4.8371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8541    5.9697    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0722    4.8371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7722    3.6247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1722    3.6247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8722    4.8371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1722    6.0496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7722    6.0496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2673    4.8371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9649    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3939    3.3171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3939    6.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1150    3.8865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9824    3.0636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1287    1.6713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4077    1.1018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5403    1.9247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5403    7.7495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4077    8.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1287    8.0030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9824    6.6106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1150    5.7877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.8230    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8512    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.5226    6.9371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5226    2.7371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9649    6.0453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6624    4.8371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0746    2.4165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7722    1.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2852    7.2966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3517    8.3334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6499    7.5867    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5867    6.5463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9561    6.8373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3887    8.1688    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4519    9.2092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0825    8.9181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7534    8.4589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1845    9.7857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5491   10.0758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9803   11.4027    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.3449   11.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0467   12.4395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9138   10.3659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  6  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
  2 14  1  1  0  0  0
  1 15  1  1  0  0  0
 14 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 14  1  0  0  0  0
 15 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 15  1  0  0  0  0
 23 26  1  0  0  0  0
 18 27  1  0  0  0  0
  1 28  1  6  0  0  0
  2 29  1  6  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
  7 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
  5 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 37  1  0  0  0  0
 40 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  2  0  0  0  0
 46 49  2  0  0  0  0
M  END
>  <Mol_ID> (1,575)
3075

>  <Formula> (1,575)
C38H48Cl2N4O4S

>  <MolWeight> (1,575)
727.78312

>  <Cat> (1,575)
S7030

>  <Name> (1,575)
RG7112 (RO5045337)

>  <Synonyms> (1,575)
RO5045337

>  <Target> (1,575)
Mdm2

>  <Form> (1,575)
Free Base

>  <CAS> (1,575)
939981-39-2

>  <URL> (1,575)
http://www.selleckchem.com/products/rg-7112.html

$$$$
ASP015K.cdx
csChFnd80/03062013462D

 24 28  0  0  0  0  0  0  0  0999 V2000
    3.8859    6.7795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8859    5.3795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0983    4.6795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3108    5.3795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3108    6.7795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0983    7.4795    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5544    7.2121    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7315    6.0795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5544    4.9469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5232    4.6795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7356    5.3795    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5232    3.2795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0983    3.2795    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.2124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8586    0.3847    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.2128    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9130    1.2124    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.5668    0.8278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9130    2.6124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    3.3124    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.0000    1.9124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  2  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
  3 13  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 14  1  0  0  0  0
 14 20  1  0  0  0  0
 18 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 21  1  0  0  0  0
 21 13  1  1  0  0  0
 14 23  1  6  0  0  0
 22 24  1  0  0  0  0
 24 16  1  0  0  0  0
M  END
>  <Mol_ID> (1,576)
3077

>  <Formula> (1,576)
C18H22N4O2

>  <MolWeight> (1,576)
326.39288

>  <Cat> (1,576)
S7650

>  <Name> (1,576)
Peficitinib (ASP015K, JNJ-54781532)

>  <Synonyms> (1,576)
N/A

>  <Target> (1,576)
JAK

>  <Form> (1,576)
Free Base

>  <CAS> (1,576)
944118-01-8

>  <URL> (1,576)
http://www.selleckchem.com/products/peficitinb-asp015k-jnj-54781532.html

$$$$
Entrectinib (RXDX-101, NMS-E628).cdx
csChFnd80/03062013462D

 41 46  0  0  0  0  0  0  0  0999 V2000
    6.0519    2.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2604    1.3883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4767    2.0815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4845    3.4815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2760    4.1882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0597    3.4950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8058    1.6415    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6350    2.7695    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8058    3.9067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8512    4.2017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6349    3.5085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4303    4.2220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2101    3.5085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2101    2.1086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4303    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6349    2.1086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2027    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4342    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.2376    5.2333    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6025    5.5227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5354    4.4854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0343    6.8493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4039    7.1396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8372    8.4708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9010    9.5118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5314    9.2214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0981    7.8902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3329   10.8384    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.7024   11.1287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1358   12.4599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1996   13.5009    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.8300   13.2105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3966   11.8793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6314   14.8275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7333    7.6009    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8003    8.6382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2337    9.9694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2975   11.0103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9279   10.7200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4945    9.3888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4307    8.3478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  4  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
 13 17  1  0  0  0  0
 15 18  1  0  0  0  0
  9 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 22  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 28  1  0  0  0  0
 31 34  1  0  0  0  0
 27 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 36  1  0  0  0  0
M  END
>  <Mol_ID> (1,577)
3078

>  <Formula> (1,577)
C31H34F2N6O2

>  <MolWeight> (1,577)
560.6374664

>  <Cat> (1,577)
S7998

>  <Name> (1,577)
Entrectinib (RXDX-101)

>  <Synonyms> (1,577)
NMS-E628

>  <Target> (1,577)
Trk receptor

>  <Form> (1,577)
Free Base

>  <CAS> (1,577)
1108743-60-7

>  <URL> (1,577)
http://www.selleckchem.com/products/entrectinib-rxdx-101.html

$$$$
CH5126766 (RO5126766).cdx
csChFnd80/03062013462D

 33 36  0  0  0  0  0  0  0  0999 V2000
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    2.1000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  2  0  0  0  0
  7 12  1  0  0  0  0
  1 13  1  0  0  0  0
 13 14  1  0  0  0  0
  8 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
 14 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 14  1  0  0  0  0
 18 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 28 31  2  0  0  0  0
 28 32  2  0  0  0  0
 17 33  1  0  0  0  0
M  END
>  <Mol_ID> (1,578)
3079

>  <Formula> (1,578)
C21H18FN5O5S

>  <MolWeight> (1,578)
471.4615232

>  <Cat> (1,578)
S7170

>  <Name> (1,578)
RO5126766 (CH5126766)

>  <Synonyms> (1,578)
N/A

>  <Target> (1,578)
Raf

>  <Form> (1,578)
Free Base

>  <CAS> (1,578)
946128-88-7

>  <URL> (1,578)
http://www.selleckchem.com/products/ro5126766-ch5126766.html

$$$$
ABC294640.cdx
csChFnd80/03062013462D

 27 31  0  0  0  0  0  0  0  0999 V2000
    5.3837    1.7854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6428    0.5975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0013    0.9362    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.3554    0.5557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0963    1.7436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7378    1.4051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3837    3.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0963    3.1436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5961    3.8854    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.8961    2.6730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0378    2.1707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6985    3.5290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3526    3.9143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3459    2.9414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6852    1.5831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0311    1.1978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3267    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.4422    1.3583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4322    2.3482    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7845    1.9859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7744    2.9758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1267    2.6135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1167    3.6034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7543    4.9557    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4020    5.3181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4121    4.3281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7815    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10  3  1  0  0  0  0
  1 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
 14 17  1  0  0  0  0
  5 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 21  1  0  0  0  0
 18 27  2  0  0  0  0
M  END
>  <Mol_ID> (1,579)
3080

>  <Formula> (1,579)
C23H25ClN2O

>  <MolWeight> (1,579)
380.9104

>  <Cat> (1,579)
S7174

>  <Name> (1,579)
ABC294640

>  <Synonyms> (1,579)
N/A

>  <Target> (1,579)
S1P Receptor

>  <Form> (1,579)
Free Base

>  <CAS> (1,579)
915385-81-8

>  <URL> (1,579)
http://www.selleckchem.com/products/abc294640.html

$$$$
Spautin-1.cdx
csChFnd80/03062013462D

 20 22  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
 10 11  1  0  0  0  0
  1 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 17 20  1  0  0  0  0
M  END
>  <Mol_ID> (1,580)
3081

>  <Formula> (1,580)
C15H11F2N3

>  <MolWeight> (1,580)
271.2647464

>  <Cat> (1,580)
S7888

>  <Name> (1,580)
Spautin-1

>  <Synonyms> (1,580)
N/A

>  <Target> (1,580)
Autophagy

>  <Form> (1,580)
Free Base

>  <CAS> (1,580)
1262888-28-7

>  <URL> (1,580)
http://www.selleckchem.com/products/spautin-1.html

$$$$
GSK621.cdx
csChFnd80/03062013462D

 35 39  0  0  0  0  0  0  0  0999 V2000
    1.2517    7.4441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2517    6.0441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4641    5.3441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6765    6.0441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6765    7.4441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4641    8.1441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4641    9.5441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4641    3.9441    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6765   10.2441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6765   11.6441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4641   12.3441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2517   11.6441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2517   10.2441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8890    9.5441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8890   12.3441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1014   11.6441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3315    3.1212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7641    1.7897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1641    1.7897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5967    3.1212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1009    0.7493    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4703    1.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9029    2.3719    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9661    3.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3988    4.7438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4071    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2723    2.6630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2091    1.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5785    1.9136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0111    3.2451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0744    4.2855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7049    3.9944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5070    5.6170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8764    5.9081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5538    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  3  8  1  0  0  0  0
  7  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  7  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
  8 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20  8  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 20  1  0  0  0  0
 24 25  2  0  0  0  0
 22 26  2  0  0  0  0
 23 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 27  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 17 35  1  0  0  0  0
M  END
>  <Mol_ID> (1,581)
3082

>  <Formula> (1,581)
C26H20ClN3O5

>  <MolWeight> (1,581)
489.9071

>  <Cat> (1,581)
S7898

>  <Name> (1,581)
GSK621

>  <Synonyms> (1,581)
N/A

>  <Target> (1,581)
AMPK

>  <Form> (1,581)
Free Base

>  <CAS> (1,581)
1346607-05-3

>  <URL> (1,581)
http://www.selleckchem.com/products/gsk621.html

$$$$
DASA-58.cdx
csChFnd80/03062013462D

 30 33  0  0  0  0  0  0  0  0999 V2000
    8.0666    3.6802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7638    2.3134    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6436    1.2244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0435    1.2333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9142    2.3533    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5893    3.6962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3241    4.2957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4056    1.9943    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0865    3.3525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0474    1.6753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2668    2.0116    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.6135    3.3841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6193    1.6699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0887    2.6955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7258    2.3753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3216    1.0349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2804    0.0147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6433    0.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0060    0.3429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3633    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3389    1.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9572    2.3510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5998    2.6939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7247    0.6362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9302    0.6788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9294    3.3516    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7671    3.3955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4042    3.0753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9587    0.7147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  1  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  5 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 10 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 10  1  0  0  0  0
 13 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 13  1  0  0  0  0
  8 24  2  0  0  0  0
 11 25  2  0  0  0  0
 22 26  1  0  0  0  0
 15 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 16  1  0  0  0  0
M  END
>  <Mol_ID> (1,582)
3083

>  <Formula> (1,582)
C19H23N3O6S2

>  <MolWeight> (1,582)
453.53242

>  <Cat> (1,582)
S7928

>  <Name> (1,582)
DASA-58

>  <Synonyms> (1,582)
N/A

>  <Target> (1,582)
Others

>  <Form> (1,582)
Free Base

>  <CAS> (1,582)
1203494-49-8

>  <URL> (1,582)
http://www.selleckchem.com/products/dasa-58.html

$$$$
6-Thio-dG.cdx
csChFnd80/03062013462D

 19 21  0  0  0  0  0  0  0  0999 V2000
    1.2124    4.9897    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8897    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0897    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8897    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5897    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6897    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0521    2.5997    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4145    1.2474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8126    1.1741    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3143    2.4812    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2263    3.3622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6666    2.8435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6565    1.8535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5750    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  2  0  0  0  0
  2  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  5  1  0  0  0  0
  4  9  1  0  0  0  0
 12  9  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 12  1  0  0  0  0
 15 17  1  6  0  0  0
 17 18  1  0  0  0  0
 14 19  1  1  0  0  0
M  END
>  <Mol_ID> (1,583)
3085

>  <Formula> (1,583)
C10H13N5O3S

>  <MolWeight> (1,583)
283.30692

>  <Cat> (1,583)
S7757

>  <Name> (1,583)
6-Thio-dG

>  <Synonyms> (1,583)
N/A

>  <Target> (1,583)
DNA/RNA Synthesis

>  <Form> (1,583)
Free Base

>  <CAS> (1,583)
789-61-7

>  <URL> (1,583)
http://www.selleckchem.com/products/6-thio-dg.html

$$$$
FIIN-2.cdx
csChFnd80/03062013462D

 47 52  0  0  0  0  0  0  0  0999 V2000
    9.6827    6.2927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    4.1927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3200    4.1927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5324    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5324    6.2927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3200    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.9903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    9.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    8.3903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.0879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7406    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3200    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1117    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7406    4.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9531    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1655    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1655    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9531    9.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7406    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9531   10.4854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1613   11.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3737    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5819    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 18  1  0  0  0  0
 21 24  1  0  0  0  0
  9 25  1  0  0  0  0
  7 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 27  1  0  0  0  0
 30 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
 35 37  2  0  0  0  0
  8 38  2  0  0  0  0
 25 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 25  1  0  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
 40 46  1  0  0  0  0
 46 47  1  0  0  0  0
M  END
>  <Mol_ID> (1,584)
3086

>  <Formula> (1,584)
C35H38N8O4

>  <MolWeight> (1,584)
634.72742

>  <Cat> (1,584)
S7714

>  <Name> (1,584)
FIIN-2

>  <Synonyms> (1,584)
N/A

>  <Target> (1,584)
FGFR

>  <Form> (1,584)
Free Base

>  <CAS> (1,584)
1633044-56-0

>  <URL> (1,584)
http://www.selleckchem.com/products/fiin-2.html

$$$$
Coelenterazine.cdx
csChFnd80/03062013462D

 32 36  0  0  0  0  0  0  0  0999 V2000
    4.8413    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.1927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    6.9927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3066    7.2295    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7372    8.5085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3448    8.3621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4113    9.3989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4347    9.7167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8299    9.7167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5299    8.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9299    8.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6299    9.7167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9299   10.9291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5299   10.9291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0250    9.7167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
 10 13  1  0  0  0  0
  4 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
  5 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23  6  1  0  0  0  0
 23 24  2  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 26  1  0  0  0  0
 29 32  1  0  0  0  0
M  END
>  <Mol_ID> (1,585)
3087

>  <Formula> (1,585)
C26H21N3O3

>  <MolWeight> (1,585)
423.46324

>  <Cat> (1,585)
S7777

>  <Name> (1,585)
Coelenterazine

>  <Synonyms> (1,585)
N/A

>  <Target> (1,585)
Others

>  <Form> (1,585)
Free Base

>  <CAS> (1,585)
55779-48-1

>  <URL> (1,585)
http://www.selleckchem.com/products/coelenterazine.html

$$$$
SKF38393.cdx
csChFnd80/03062013462D

 20 21  0  0  0  0  0  0  0  0999 V2000
    1.2124    6.3676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7319    4.0947    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0968    4.4062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7042    5.6676    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0968    6.9289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7319    7.2405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4203    2.7298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0825    2.3171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7710    0.9522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7973    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1351    0.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4466    1.7776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8611    1.2852    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11  5  1  0  0  0  0
  1 12  1  0  0  0  0
  2 13  1  0  0  0  0
  7 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
M  END
>  <Mol_ID> (1,586)
3089

>  <Formula> (1,586)
C16H18ClNO2

>  <MolWeight> (1,586)
291.77262

>  <Cat> (1,586)
S7993

>  <Name> (1,586)
SKF38393 HCl

>  <Synonyms> (1,586)
N/A

>  <Target> (1,586)
Dopamine Receptor

>  <Form> (1,586)
Hydrochloride

>  <CAS> (1,586)
62717-42-4

>  <URL> (1,586)
http://www.selleckchem.com/products/skf38393-hcl.html

$$$$
ORY-1001.cdx
csChFnd80/03062013462D

 19 19  0  0  0  0  0  0  0  0999 V2000
   14.3326    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3326    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5450    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7575    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7575    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5450    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1202    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.9699    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.1823    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.8823    0.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5823    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.7948    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0072    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2196    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2196    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0072    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7948    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7222   19.6166    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   19.6166    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  9  8  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11  9  1  0  0  0  0
 11 12  1  6  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
M  END
>  <Mol_ID> (1,587)
3090

>  <Formula> (1,587)
C15H24Cl2N2

>  <MolWeight> (1,587)
303.27046

>  <Cat> (1,587)
S7795

>  <Name> (1,587)
ORY-1001 (RG-6016) 2HCl

>  <Synonyms> (1,587)
N/A

>  <Target> (1,587)
Histone Demethylase

>  <Form> (1,587)
Dihydrochloride

>  <CAS> (1,587)
1431326-61-2

>  <URL> (1,587)
http://www.selleckchem.com/products/ory-1001-rg-6016.html

$$$$
CHS828 (GMX1777).cdx
csChFnd80/03062013462D

 26 27  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2732    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  3  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 20  1  0  0  0  0
 23 26  1  0  0  0  0
M  END
>  <Mol_ID> (1,588)
3091

>  <Formula> (1,588)
C19H22ClN5O

>  <MolWeight> (1,588)
371.86388

>  <Cat> (1,588)
S8117

>  <Name> (1,588)
GMX1778 (CHS828)

>  <Synonyms> (1,588)
N/A

>  <Target> (1,588)
NAMPT

>  <Form> (1,588)
Free Base

>  <CAS> (1,588)
200484-11-3

>  <URL> (1,588)
http://www.selleckchem.com/products/gmx1778-chs828.html

$$$$
VTX-2337.cdx
csChFnd80/03062013462D

 34 37  0  0  0  0  0  0  0  0999 V2000
    4.6322    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6322    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8446    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0571    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0571    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8446    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    2.0927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    3.4850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    3.7761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.5637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    1.5233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2653    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4777    3.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6902    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6902    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4777    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2653    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7847    3.3174    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1496    3.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7571    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1496    6.1516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7847    6.4632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0195    2.5382    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.0195    7.2424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3991    7.0345    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.5098    8.5411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9088    5.7358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2689    8.1252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6485    7.9173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5183    9.0081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2883    5.5278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7980    4.2291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  8  1  0  0  0  0
  5 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 16 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 17  1  0  0  0  0
 21 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 29 33  1  0  0  0  0
 33 34  1  0  0  0  0
M  END
>  <Mol_ID> (1,589)
3092

>  <Formula> (1,589)
C28H34N4O2

>  <MolWeight> (1,589)
458.59516

>  <Cat> (1,589)
S7161

>  <Name> (1,589)
Motolimod (VTX-2337)

>  <Synonyms> (1,589)
N/A

>  <Target> (1,589)
TLR

>  <Form> (1,589)
Free Base

>  <CAS> (1,589)
926927-61-9

>  <URL> (1,589)
http://www.selleckchem.com/products/motolimod-vtx-2337.html

$$$$
NCT-501.cdx
csChFnd80/03062013462D

 30 33  0  0  0  0  0  0  0  0999 V2000
    8.9668    6.7622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9668    5.3622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1792    4.6622    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3917    5.3622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3917    6.7622    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1792    7.4622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6353    7.1948    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8124    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6353    4.9296    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2027    8.5263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6041    7.4622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1792    8.8622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1792    3.2622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6041    4.6622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4124    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7124    4.8497    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3124    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3124    2.4249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7124    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4124    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1395    9.5667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7069   10.8982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6437   11.9386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3375   11.1892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  2  1  0  0  0  0
  7 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  3 13  1  0  0  0  0
  4 14  2  0  0  0  0
  8 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 16  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 24  1  0  0  0  0
 10 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
M  END
>  <Mol_ID> (1,590)
3094

>  <Formula> (1,590)
C21H32N6O3

>  <MolWeight> (1,590)
416.51718

>  <Cat> (1,590)
S7941

>  <Name> (1,590)
NCT-501

>  <Synonyms> (1,590)
N/A

>  <Target> (1,590)
Dehydrogenase

>  <Form> (1,590)
Free Base

>  <CAS> (1,590)
1802088-50-1

>  <URL> (1,590)
http://www.selleckchem.com/products/nct-501.html

$$$$
EPI-001.cdx
csChFnd80/03062013462D

 27 28  0  0  0  0  0  0  0  0999 V2000
    6.3000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    3.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.4249    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0000    3.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1000    2.4249    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4000    5.0373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    2.2373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7976    1.2166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7976    3.6331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1000    0.0084    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  8  1  0  0  0  0
  5 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 11 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
 22 25  1  0  0  0  0
 22 26  1  0  0  0  0
 25 27  1  0  0  0  0
M  END
>  <Mol_ID> (1,591)
3095

>  <Formula> (1,591)
C21H27ClO5

>  <MolWeight> (1,591)
394.88908

>  <Cat> (1,591)
S7955

>  <Name> (1,591)
EPI-001

>  <Synonyms> (1,591)
N/A

>  <Target> (1,591)
Androgen Receptor

>  <Form> (1,591)
Free Base

>  <CAS> (1,591)
227947-06-0

>  <URL> (1,591)
http://www.selleckchem.com/products/epi-001.html

$$$$
AP-III-a4.cdx
csChFnd80/03062013462D

 44 46  0  0  0  0  0  0  0  0999 V2000
    7.2746    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3326    9.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5408    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7490    9.0976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9573    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1655    9.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3737    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5819    9.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7902    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9984    9.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.2066    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4149    9.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6231    8.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5408    7.0049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.9594    1.8435    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 12 15  1  0  0  0  0
  4 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 18  1  0  0  0  0
  6 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 25  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 32 43  2  0  0  0  0
M  END
>  <Mol_ID> (1,592)
3096

>  <Formula> (1,592)
C31H44ClFN8O3

>  <MolWeight> (1,592)
631.1842632

>  <Cat> (1,592)
S7443

>  <Name> (1,592)
AP-III-a4 (ENOblock)

>  <Synonyms> (1,592)
N/A

>  <Target> (1,592)
Others

>  <Form> (1,592)
Free Base

>  <CAS> (1,592)
1177827-73-4

>  <URL> (1,592)
http://www.selleckchem.com/products/ap-3-a4-enoblock.html

$$$$
CB-5083.cdx
csChFnd80/03062013462D

 31 35  0  0  0  0  0  0  0  0999 V2000
    8.3162   10.9518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3162    9.5518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5287    8.8518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7411    9.5518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7411   10.9518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5287   11.6518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5287    7.4518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3162    6.7518    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3162    5.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1038    4.6518    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1038    3.2518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3162    2.5518    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5287    3.2518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5287    4.6518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8913    2.5518    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7411    2.5518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9535    3.2518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9535    4.6518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7411    5.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6124    3.1212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6756    2.0808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3756    0.8684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7450    1.1594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1798    4.4527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8103    4.7438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8736    3.7034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3062    2.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3694    1.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8020    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6226    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7854    0.2227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 11 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 14  1  0  0  0  0
 15 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 15  1  0  0  0  0
 20 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 21  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 23 31  1  0  0  0  0
M  END
>  <Mol_ID> (1,593)
3099

>  <Formula> (1,593)
C24H23N5O2

>  <MolWeight> (1,593)
413.47172

>  <Cat> (1,593)
S8101

>  <Name> (1,593)
CB-5083

>  <Synonyms> (1,593)
N/A

>  <Target> (1,593)
ATPase

>  <Form> (1,593)
Free Base

>  <CAS> (1,593)
1542705-92-9

>  <URL> (1,593)
http://www.selleckchem.com/products/cb-5083.html

$$$$
VX-11e (VTX-11e, Vertex-11e).cdx
csChFnd80/03062013462D

 34 37  0  0  0  0  0  0  0  0999 V2000
    3.6373    7.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.4210    4.2077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7904    3.9166    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4904    5.1290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5536    6.1694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8827    5.2754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7056    4.1427    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4521    6.5543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0979    4.2891    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.9208    3.1565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6674    5.5680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0597    5.7144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3514    1.8775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1743    0.7449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5666    0.8912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1360    2.1702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3131    3.3028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5284    2.3165    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  4  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
 11 16  1  0  0  0  0
 13 17  1  0  0  0  0
  9 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21  9  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  6  0  0  0
 27 28  1  0  0  0  0
 26 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 26  1  0  0  0  0
 32 34  1  0  0  0  0
M  END
>  <Mol_ID> (1,594)
3102

>  <Formula> (1,594)
C24H20Cl2FN5O2

>  <MolWeight> (1,594)
500.3523032

>  <Cat> (1,594)
S7709

>  <Name> (1,594)
VX-11e

>  <Synonyms> (1,594)
VTX-11e, Vertex-11e

>  <Target> (1,594)
ERK

>  <Form> (1,594)
Free Base

>  <CAS> (1,594)
896720-20-0

>  <URL> (1,594)
http://www.selleckchem.com/products/vx-11e.html

$$$$
Riociguat(BAY 63-2521).cdx
csChFnd80/03062013462D

 31 34  0  0  0  0  0  0  0  0999 V2000
    0.0000    9.0712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.6712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.9712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.6712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.0712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.7712    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7563    7.2385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    8.3712    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7563    9.5038    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1890   10.8353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5584   11.1263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8646   10.3770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2972   11.7085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3604   12.7489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9910   12.4578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952   10.0859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1890    5.9071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2522    4.8667    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6848    3.5352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0542    3.2441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9910    4.2845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5584    5.6160    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7480    2.4948    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3604    3.9934    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4868    1.9126    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5501    0.8722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8563    1.6215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7930    2.6619    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2889    0.2901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0575   13.4946    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.6535    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 16  2  0  0  0  0
 16 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 11  1  0  0  0  0
  7 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
 19 23  1  0  0  0  0
 21 24  1  0  0  0  0
 20 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 15 30  1  0  0  0  0
 29 31  1  0  0  0  0
M  END
>  <Mol_ID> (1,595)
3103

>  <Formula> (1,595)
C20H19FN8O2

>  <MolWeight> (1,595)
422.4156632

>  <Cat> (1,595)
S8135

>  <Name> (1,595)
Riociguat (BAY 63-2521)

>  <Synonyms> (1,595)
N/A

>  <Target> (1,595)
Others

>  <Form> (1,595)
Free Base

>  <CAS> (1,595)
625115-55-1

>  <URL> (1,595)
http://www.selleckchem.com/products/riociguat-bay-63-2521.html

$$$$
AZD3759.cdx
csChFnd80/03062013462D

 32 35  0  0  0  0  0  0  0  0999 V2000
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    8.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    9.8000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  2 12  1  0  0  0  0
 12 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 15  1  0  0  0  0
 17 22  1  1  0  0  0
 19 23  1  0  0  0  0
 10 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 25  1  0  0  0  0
 30 31  1  0  0  0  0
 29 32  1  0  0  0  0
M  END
>  <Mol_ID> (1,596)
3104

>  <Formula> (1,596)
C22H23ClFN5O3

>  <MolWeight> (1,596)
459.9011232

>  <Cat> (1,596)
S7971

>  <Name> (1,596)
AZD3759

>  <Synonyms> (1,596)
N/A

>  <Target> (1,596)
EGFR

>  <Form> (1,596)
Free Base

>  <CAS> (1,596)
1626387-80-1

>  <URL> (1,596)
http://www.selleckchem.com/products/azd3759.html

$$$$
Resiquimod.cdx
csChFnd80/03062013462D

 23 25  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.6867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.5867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.2867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.6867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.3867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.3867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.7867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.4867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.7867    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.8867    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9688    2.9540    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    4.0867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9688    5.2193    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1917    4.0867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8917    5.2991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2917    5.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9917    6.5115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4014    1.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7708    1.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2034    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7076    2.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1402    1.0404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  6  1  0  0  0  0
  9 11  1  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  8  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 12 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
M  END
>  <Mol_ID> (1,597)
3105

>  <Formula> (1,597)
C17H22N4O2

>  <MolWeight> (1,597)
314.38218

>  <Cat> (1,597)
S8133

>  <Name> (1,597)
Resiquimod

>  <Synonyms> (1,597)
R-848

>  <Target> (1,597)
TLR

>  <Form> (1,597)
Free Base

>  <CAS> (1,597)
144875-48-9

>  <URL> (1,597)
http://www.selleckchem.com/products/resiquimod.html

$$$$
Voxtalisib (XL765, SAR245409).cdx
csChFnd80/03062013462D

 20 22  0  0  0  0  0  0  0  0999 V2000
    1.2124    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5536    4.3306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4904    5.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7904    6.5834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4210    6.2923    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  5  1  0  0  0  0
  9 12  2  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
  2 15  1  0  0  0  0
 10 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 16  1  0  0  0  0
M  END
>  <Mol_ID> (1,598)
3106

>  <Formula> (1,598)
C13H14N6O

>  <MolWeight> (1,598)
270.28986

>  <Cat> (1,598)
S7646

>  <Name> (1,598)
Voxtalisib (XL765, SAR245409)

>  <Synonyms> (1,598)
N/A

>  <Target> (1,598)
PI3K

>  <Form> (1,598)
Free Base

>  <CAS> (1,598)
934493-76-2

>  <URL> (1,598)
http://www.selleckchem.com/products/voxtalisib-xl765-sar245409.html

$$$$
Mitomycin C.cdx
csChFnd80/03062013462D

 24 27  0  0  0  0  0  0  0  0999 V2000
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9688    1.6674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9688    3.9326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4014    5.2641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7708    5.5552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2034    6.8867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5728    7.1777    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2667    7.9271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    0.5348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1232    0.9674    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1232    2.3674    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3356    1.6674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6146    3.9326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0069    3.7863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  6  8  2  0  0  0  0
  2  9  1  0  0  0  0
  3 10  2  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  5  1  0  0  0  0
 13 14  1  1  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 11 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 12  1  0  0  0  0
 20 22  1  1  0  0  0
 21 22  1  1  0  0  0
 12 23  1  6  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (1,599)
3107

>  <Formula> (1,599)
C15H18N4O5

>  <MolWeight> (1,599)
334.32722

>  <Cat> (1,599)
S8146

>  <Name> (1,599)
Mitomycin C

>  <Synonyms> (1,599)
N/A
N/A
N/A

>  <Target> (1,599)
DNA/RNA Synthesis

>  <Form> (1,599)
Free Base

>  <CAS> (1,599)
18451

>  <URL> (1,599)
http://www.selleckchem.com/products/mitomycin-c.html

$$$$
PS-1145.cdx
csChFnd80/03062013462D

 23 26  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937    3.7674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937    6.0326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6089    5.0463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1783    6.3253    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3554    7.4579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9631    7.3116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 12  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 18  1  0  0  0  0
 14 23  1  0  0  0  0
M  END
>  <Mol_ID> (1,600)
3108

>  <Formula> (1,600)
C17H11ClN4O

>  <MolWeight> (1,600)
322.74844

>  <Cat> (1,600)
S7691

>  <Name> (1,600)
PS-1145

>  <Synonyms> (1,600)
N/A

>  <Target> (1,600)
I¦ÊB/IKK

>  <Form> (1,600)
Free base

>  <CAS> (1,600)
431898-65-6

>  <URL> (1,600)
http://www.selleckchem.com/products/ps-1145.html

$$$$
NVP-TNKS656.cdx
csChFnd80/03062013462D

 36 40  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.5927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.4927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.5927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.6927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.1927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8871    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1871    7.5051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.4927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5450    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7532    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5450    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9657    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1781    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1781    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9657    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7532    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3863    4.1903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5946    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
 10 11  2  0  0  0  0
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 16  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 21  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 28 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 28  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  1  0  0  0  0
M  END
>  <Mol_ID> (1,601)
3109

>  <Formula> (1,601)
C27H34N4O5

>  <MolWeight> (1,601)
494.58266

>  <Cat> (1,601)
S7238

>  <Name> (1,601)
NVP-TNKS656

>  <Synonyms> (1,601)
N/A

>  <Target> (1,601)
PARP

>  <Form> (1,601)
Free Base

>  <CAS> (1,601)
1419949-20-4

>  <URL> (1,601)
http://www.selleckchem.com/products/nvp-tnks656.html

$$$$
LJI308.cdx
csChFnd80/03062013462D

 27 30  0  0  0  0  0  0  0  0999 V2000
    0.7000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7976    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1951    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1976    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8976    4.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1976    6.0580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7976    6.0580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0976    4.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8951    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2951    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9951    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2951    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8951    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    7.2662    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8951    7.2662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2927    4.8455    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.3903    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0903    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4903    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1903    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4903    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0903    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  3  8  1  0  0  0  0
  7  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  7  1  0  0  0  0
  8 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18  8  1  0  0  0  0
 12 19  1  0  0  0  0
 11 20  1  0  0  0  0
 10 21  1  0  0  0  0
 16 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 22  1  0  0  0  0
M  END
>  <Mol_ID> (1,602)
3111

>  <Formula> (1,602)
C21H18F2N2O2

>  <MolWeight> (1,602)
368.3766264

>  <Cat> (1,602)
S7871

>  <Name> (1,602)
LJI308

>  <Synonyms> (1,602)
N/A

>  <Target> (1,602)
S6 Kinase

>  <Form> (1,602)
Free Base

>  <CAS> (1,602)
1627709-94-7

>  <URL> (1,602)
http://www.selleckchem.com/products/lji308.html

$$$$
Radotinib (IY-5511).cdx
csChFnd80/03062013462D

 39 43  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4655    5.0306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4023    6.0710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7023    7.2834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.3329    6.9923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7946    5.9246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9699    0.7024    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.5534    0.7024    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 19 20  1  0  0  0  0
 16 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 24  1  0  0  0  0
 28 30  1  0  0  0  0
 26 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 30  1  0  0  0  0
 33 36  1  0  0  0  0
 31 37  1  0  0  0  0
 31 38  1  0  0  0  0
 31 39  1  0  0  0  0
M  END
>  <Mol_ID> (1,603)
3113

>  <Formula> (1,603)
C27H21F3N8O

>  <MolWeight> (1,603)
530.5038496

>  <Cat> (1,603)
S8134

>  <Name> (1,603)
Radotinib

>  <Synonyms> (1,603)
IY-5511

>  <Target> (1,603)
Bcr-Abl

>  <Form> (1,603)
Free Base

>  <CAS> (1,603)
926037-48-1

>  <URL> (1,603)
http://www.selleckchem.com/products/radotinib.html

$$$$
PX-12.cdx
csChFnd80/03062013462D

 11 11  0  0  0  0  0  0  0  0999 V2000
    0.0000    1.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.4326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3315    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    1.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3315    2.2652    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5544    1.1326    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2544    2.3451    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.6544    2.3451    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.3544    3.5575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3544    1.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7544    3.5575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  1  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <Mol_ID> (1,604)
3115

>  <Formula> (1,604)
C7H12N2S2

>  <MolWeight> (1,604)
188.31358

>  <Cat> (1,604)
S7947

>  <Name> (1,604)
PX-12

>  <Synonyms> (1,604)
N/A

>  <Target> (1,604)
Thioredoxin

>  <Form> (1,604)
Free Base

>  <CAS> (1,604)
141400-58-0

>  <URL> (1,604)
http://www.selleckchem.com/products/px-12.html

$$$$
SGC707.cdx
csChFnd80/03062013462D

 22 24  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4033    1.5306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3401    2.5710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6401    3.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2707    3.4923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 17  1  0  0  0  0
M  END
>  <Mol_ID> (1,605)
3118

>  <Formula> (1,605)
C16H18N4O2

>  <MolWeight> (1,605)
298.33972

>  <Cat> (1,605)
S7832

>  <Name> (1,605)
SGC707

>  <Synonyms> (1,605)
N/A

>  <Target> (1,605)
Histone Methyltransferase

>  <Form> (1,605)
Free Base

>  <CAS> (1,605)
1687736-54-4

>  <URL> (1,605)
http://www.selleckchem.com/products/sgc707.html

$$$$
GNF-7.cdx
csChFnd80/03062013462D

 40 44  0  0  0  0  0  0  0  0999 V2000
    2.4249    7.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    7.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    9.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    7.7000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    9.8000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    9.1000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 15 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 20  2  0  0  0  0
  9 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 21  1  0  0  0  0
 26 27  1  0  0  0  0
 23 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 30 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 30  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 37 40  1  0  0  0  0
M  END
>  <Mol_ID> (1,606)
3119

>  <Formula> (1,606)
C28H24F3N7O2

>  <MolWeight> (1,606)
547.5310696

>  <Cat> (1,606)
S8140

>  <Name> (1,606)
GNF-7

>  <Synonyms> (1,606)
N/A

>  <Target> (1,606)
Bcr-Abl

>  <Form> (1,606)
Free Base

>  <CAS> (1,606)
839706-07-9

>  <URL> (1,606)
http://www.selleckchem.com/products/gnf-7.html

$$$$
NSC59984.cdx
csChFnd80/03062013462D

 19 20  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6334    0.7077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0028    0.4166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7028    1.6290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7660    2.6694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0951    1.7754    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   12.6646    3.0543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9180    0.6427    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 12  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
M  END
>  <Mol_ID> (1,607)
3120

>  <Formula> (1,607)
C12H15N3O4

>  <MolWeight> (1,607)
265.2652

>  <Cat> (1,607)
S8106

>  <Name> (1,607)
NSC59984

>  <Synonyms> (1,607)
N/A

>  <Target> (1,607)
p53

>  <Form> (1,607)
Free Base

>  <CAS> (1,607)
803647-40-7

>  <URL> (1,607)
http://www.selleckchem.com/products/nsc59984.html

$$$$
Cucurbitacin B.cdx
csChFnd80/03062013462D

 43 46  0  0  0  0  0  0  0  0999 V2000
    1.2124    3.3124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.3124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.3124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    4.0124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746    4.0124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746    5.4124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6061    3.5798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4290    4.7124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6061    5.8451    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0387    7.1765    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.1124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4081    7.4676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4713    8.5080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3449    6.4272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8407    8.7991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7072    7.6092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7143    6.7183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6511    5.6779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0205    5.9690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9573    4.9286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3267    5.2196    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5247    3.5971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8290    4.7124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9889    6.0641    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4210    2.6201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.7124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.7124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4210    6.8048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6611    4.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0134    4.3256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
 17 18  1  0  0  0  0
  2 19  2  0  0  0  0
  1 20  1  1  0  0  0
 14 21  2  0  0  0  0
 18 22  1  0  0  0  0
 18 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  2  0  0  0  0
 18 26  1  1  0  0  0
 24 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 16 33  1  6  0  0  0
 17 34  1  6  0  0  0
 11 35  1  6  0  0  0
  5 36  1  6  0  0  0
 10 37  1  1  0  0  0
  9 38  1  1  0  0  0
 12 39  1  1  0  0  0
 28 40  1  0  0  0  0
 28 41  1  0  0  0  0
  3 42  1  0  0  0  0
  3 43  1  0  0  0  0
M  END
>  <Mol_ID> (1,608)
3121

>  <Formula> (1,608)
C32H46O8

>  <MolWeight> (1,608)
558.70284

>  <Cat> (1,608)
S8165

>  <Name> (1,608)
Cucurbitacin B

>  <Synonyms> (1,608)
N/A

>  <Target> (1,608)
Microtubule Associated

>  <Form> (1,608)
Free Base

>  <CAS> (1,608)
6199-67-3

>  <URL> (1,608)
http://www.selleckchem.com/products/cucurbitacin-b.html

$$$$
KD025 (SLx-2119).cdx
csChFnd80/03062013462D

 34 38  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6061    6.5674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4290    7.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6061    8.8326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 14 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 15  1  0  0  0  0
  8 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 21  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
M  END
>  <Mol_ID> (1,609)
3125

>  <Formula> (1,609)
C26H24N6O2

>  <MolWeight> (1,609)
452.50776

>  <Cat> (1,609)
S7936

>  <Name> (1,609)
KD025 (SLx-2119)

>  <Synonyms> (1,609)
N/A

>  <Target> (1,609)
ROCK

>  <Form> (1,609)
Free Base

>  <CAS> (1,609)
911417-87-3

>  <URL> (1,609)
http://www.selleckchem.com/products/kd025-(slx-2119).html

$$$$
Mirin.cdx
csChFnd80/03062013462D

 15 16  0  0  0  0  0  0  0  0999 V2000
    0.8229    1.9830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2229    1.9830    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6555    3.3145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5229    4.1374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3903    3.3145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5229    5.5374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8504    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9870    3.7471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0274    2.8103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7363    1.4409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7767    0.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1082    0.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3993    2.3062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3589    3.2430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1486    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  4  6  2  0  0  0  0
  1  7  2  0  0  0  0
  3  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 12 15  1  0  0  0  0
M  END
>  <Mol_ID> (1,610)
3127

>  <Formula> (1,610)
C10H8N2O2S

>  <MolWeight> (1,610)
220.24772

>  <Cat> (1,610)
S8096

>  <Name> (1,610)
Mirin

>  <Synonyms> (1,610)
N/A

>  <Target> (1,610)
ATM/ATR

>  <Form> (1,610)
Free Base

>  <CAS> (1,610)
1198097-97-0

>  <URL> (1,610)
http://www.selleckchem.com/products/mirin.html

$$$$
GSK2879552.cdx
csChFnd80/03062013462D

 29 30  0  0  0  0  0  0  0  0999 V2000
    4.4018    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4018    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6142    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8266    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8266    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6142    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0391    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4391    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7391    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6515    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8597    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0680    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0680    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2804    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4928    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.4928    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2804    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7010    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9093    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1217    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3341    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3341    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1217    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9093    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5424    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7506    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.5424    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7222   22.0755    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   22.0755    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  7  5  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  7  1  0  0  0  0
  8 10  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 19  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
M  END
>  <Mol_ID> (1,611)
3128

>  <Formula> (1,611)
C23H30Cl2N2O2

>  <MolWeight> (1,611)
437.4025

>  <Cat> (1,611)
S7796

>  <Name> (1,611)
GSK2879552 2HCl

>  <Synonyms> (1,611)
N/A

>  <Target> (1,611)
Histone Demethylase

>  <Form> (1,611)
Dihydrochloride

>  <CAS> (1,611)
1401966-69-5

>  <URL> (1,611)
http://www.selleckchem.com/products/gsk2879552-2hcl.html

$$$$
SCH58261.cdx
csChFnd80/03062013462D

 26 30  0  0  0  0  0  0  0  0999 V2000
    6.3765    3.4552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3765    2.0552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5889    1.3552    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8014    2.0552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8014    3.4552    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5889    4.1552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0450    3.8878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2221    2.7552    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0450    1.6226    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8418    4.3920    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2723    5.6709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8800    5.5246    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9723    6.8834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6124    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2430    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3062    1.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3647    7.0297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6557    8.3991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4433    9.0991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4029    8.1623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0138    1.3552    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7388    2.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8020    3.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4326    3.1212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    0.7493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  2  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12  6  2  0  0  0  0
 11 13  1  0  0  0  0
  6  5  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 13 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 13  2  0  0  0  0
  4 21  1  0  0  0  0
 16 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 16  1  0  0  0  0
M  END
>  <Mol_ID> (1,612)
3129

>  <Formula> (1,612)
C18H15N7O

>  <MolWeight> (1,612)
345.358

>  <Cat> (1,612)
S8104

>  <Name> (1,612)
SCH58261

>  <Synonyms> (1,612)
N/A

>  <Target> (1,612)
Adenosine Receptor

>  <Form> (1,612)
Free Base

>  <CAS> (1,612)
160098-96-4

>  <URL> (1,612)
http://www.selleckchem.com/products/sch58261.html

$$$$
STA-21.cdx
csChFnd80/03062013462D

 23 26  0  0  0  0  0  0  0  0999 V2000
    1.2124    6.3000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14  8  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
  3 19  2  0  0  0  0
 11 20  2  0  0  0  0
 14 21  2  0  0  0  0
 18 22  1  0  0  0  0
  1 23  1  0  0  0  0
M  END
>  <Mol_ID> (1,613)
3131

>  <Formula> (1,613)
C19H14O4

>  <MolWeight> (1,613)
306.31206

>  <Cat> (1,613)
S7951

>  <Name> (1,613)
STA-21

>  <Synonyms> (1,613)
N/A

>  <Target> (1,613)
STAT

>  <Form> (1,613)
Free Base

>  <CAS> (1,613)
111540-00-2

>  <URL> (1,613)
http://www.selleckchem.com/products/sta-21.html

$$$$
MS023.cdx
csChFnd80/03062013462D

 21 22  0  0  0  0  0  0  0  0999 V2000
    4.8960    2.2214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3239    0.9365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3675    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5828    0.7017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2883    2.0749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2232    3.1152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5915    2.8256    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5805    3.8146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0249    1.4958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9314    3.4526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9204    4.4416    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1967    3.4326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9006    4.6506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1984    5.8663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7970    5.8664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0931    4.6474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7951    3.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0977    7.0777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6994    7.0777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.2890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    5.8666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  1  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
  1 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
M  END
>  <Mol_ID> (1,614)
3134

>  <Formula> (1,614)
C17H25N3O

>  <MolWeight> (1,614)
287.3999

>  <Cat> (1,614)
S8112

>  <Name> (1,614)
MS023

>  <Synonyms> (1,614)
N/A

>  <Target> (1,614)
Histone Methyltransferase

>  <Form> (1,614)
Free Base

>  <CAS> (1,614)
1831110-54-3

>  <URL> (1,614)
http://www.selleckchem.com/products/ms023.html

$$$$
CC-223.cdx
csChFnd80/03062013462D

 29 32  0  0  0  0  0  0  0  0999 V2000
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9119    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4870    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  8  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
 16 21  2  0  0  0  0
 22 17  1  1  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 22  1  0  0  0  0
 25 28  1  6  0  0  0
 28 29  1  0  0  0  0
M  END
>  <Mol_ID> (1,615)
3135

>  <Formula> (1,615)
C21H27N5O3

>  <MolWeight> (1,615)
397.47078

>  <Cat> (1,615)
S7886

>  <Name> (1,615)
CC-223

>  <Synonyms> (1,615)
N/A

>  <Target> (1,615)
mTOR

>  <Form> (1,615)
Free Base

>  <CAS> (1,615)
1228013-30-6

>  <URL> (1,615)
http://www.selleckchem.com/products/cc-223.html

$$$$
Chaetocin.cdx
csChFnd80/03062013462D

 48 57  0  0  0  0  0  0  0  0999 V2000
    9.5827    2.8281    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1501    6.3047    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.3795    1.6770    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2373    2.4241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4368    3.9293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3416    7.4479    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4774    6.7297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3096    5.1791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7384    2.0988    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5236    0.5658    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2085    1.0298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0416    3.1523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7678    3.4678    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0045    7.0245    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2037    8.5798    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4994    8.1383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9896    5.6299    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.9080    1.3957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9821    0.3538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8210    2.4805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9666    4.1332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0428    3.1488    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.8015    7.7406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7662    4.9475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5391    5.8837    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.1111    2.0555    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7864    1.0820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1344    3.4204    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7685    2.2844    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5838    7.0622    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8227    9.2616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5672    5.6579    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7450    3.4265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8895    6.7669    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.4917    4.1695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2787    7.8368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2195    4.9048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2630    0.4128    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4567    8.7112    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.2647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6863    6.0063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9172    6.7297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9172    8.1383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6863    8.8617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3062    1.3340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5286    2.0082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9954    5.5289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8803    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  1  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  1  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 38  1  6  0  0  0
  4 11  2  0  0  0  0
  4 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 39  1  6  0  0  0
  7 16  2  0  0  0  0
  8 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 13  1  0  0  0  0
 10 11  1  0  0  0  0
 11 19  1  0  0  0  0
 12 20  2  0  0  0  0
 13 21  1  0  0  0  0
 13 22  1  1  0  0  0
 14 23  1  0  0  0  0
 14 17  1  0  0  0  0
 15 16  1  0  0  0  0
 17 24  1  0  0  0  0
 17 25  1  1  0  0  0
 18 26  1  0  0  0  0
 19 27  2  0  0  0  0
 20 27  1  0  0  0  0
 21 28  1  0  0  0  0
 22 29  1  0  0  0  0
 23 30  1  0  0  0  0
 23 31  2  0  0  0  0
 24 32  1  0  0  0  0
 24 33  2  0  0  0  0
 25 34  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  1  0  0  0
 28 35  1  0  0  0  0
 30 36  1  0  0  0  0
 30 32  1  0  0  0  0
 30 34  1  1  0  0  0
 32 37  1  0  0  0  0
 36 40  1  0  0  0  0
  7 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 16  1  0  0  0  0
 26 45  1  0  0  0  0
 45 46  1  0  0  0  0
 21 47  2  0  0  0  0
 18 48  2  0  0  0  0
M  END
>  <Mol_ID> (1,616)
3136

>  <Formula> (1,616)
C30H28N6O6S4

>  <MolWeight> (1,616)
696.83992

>  <Cat> (1,616)
S8068

>  <Name> (1,616)
Chaetocin

>  <Synonyms> (1,616)
N/A

>  <Target> (1,616)
Histone Methyltransferase

>  <Form> (1,616)
Free Base

>  <CAS> (1,616)
28097-03-2

>  <URL> (1,616)
http://www.selleckchem.com/products/chaetocin.html

$$$$
AZD3965.cdx
csChFnd80/03062013462D

 35 38  0  0  0  0  0  0  0  0999 V2000
    1.2124    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9688    2.3674    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9688    4.6326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4014    5.9641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4646    7.0045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7708    6.2552    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1917    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8917    2.2876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3223    1.0086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3627    0.0718    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5751    0.7718    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2840    2.1412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9528    0.7175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2208    3.1816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7882    4.5131    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.5902    2.8906    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.1576    4.2220    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.8112    5.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0237    6.0184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7326    7.3878    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3402    7.5341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6694    8.4282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2309    8.6948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  2  0  0  0  0
  1  8  1  0  0  0  0
  2  9  2  0  0  0  0
  3 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
  4 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15  5  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 14 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 20  1  0  0  0  0
 21 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 18 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 18  1  0  0  0  0
 32 34  1  6  0  0  0
 32 35  1  0  0  0  0
M  END
>  <Mol_ID> (1,617)
3140

>  <Formula> (1,617)
C21H24F3N5O5S

>  <MolWeight> (1,617)
515.5059696

>  <Cat> (1,617)
S7339

>  <Name> (1,617)
AZD3965

>  <Synonyms> (1,617)
N/A

>  <Target> (1,617)
Others

>  <Form> (1,617)
Free Base

>  <CAS> (1,617)
1448671-31-5

>  <URL> (1,617)
http://www.selleckchem.com/products/azd3965.html

$$$$
LJH685.cdx
csChFnd80/03062013462D

 28 31  0  0  0  0  0  0  0  0999 V2000
    0.7000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7976    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1951    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1976    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8976    4.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1976    6.0580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7976    6.0580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0976    4.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8951    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2951    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9951    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2951    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8951    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    7.2662    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8951    7.2662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2927    4.8455    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.3903    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0903    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4903    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1903    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4903    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0903    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5854    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  3  8  1  0  0  0  0
  7  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  7  1  0  0  0  0
  8 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18  8  1  0  0  0  0
 12 19  1  0  0  0  0
 11 20  1  0  0  0  0
 10 21  1  0  0  0  0
 16 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 22  1  0  0  0  0
 25 28  1  0  0  0  0
M  END
>  <Mol_ID> (1,618)
3142

>  <Formula> (1,618)
C22H21F2N3O

>  <MolWeight> (1,618)
381.4184464

>  <Cat> (1,618)
S7870

>  <Name> (1,618)
LJH685

>  <Synonyms> (1,618)
N/A

>  <Target> (1,618)
S6 Kinase

>  <Form> (1,618)
Free Base

>  <CAS> (1,618)
1627710-50-2

>  <URL> (1,618)
http://www.selleckchem.com/products/ljh685.html

$$$$
GSK2141795.cdx
csChFnd80/03062013462D

 28 30  0  0  0  0  0  0  0  0999 V2000
    8.1323    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1323    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3447    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5572    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5572    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3447    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3447    8.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.7696    7.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.3447    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1323    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9199    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1323    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3447    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7074    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4950    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7074    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3486    4.1923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9792    4.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2792    3.2710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2160    2.2306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4098    5.7624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1098    6.9748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1730    8.0152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8941    7.4458    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0404    6.0534    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.1167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5021    7.1211    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.8869    3.1246    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  3  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  1  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 15  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 21  1  0  0  0  0
 25 26  1  0  0  0  0
 22 27  1  0  0  0  0
 19 28  1  0  0  0  0
M  END
>  <Mol_ID> (1,619)
3143

>  <Formula> (1,619)
C18H16Cl2F2N4O2

>  <MolWeight> (1,619)
429.2480464

>  <Cat> (1,619)
S7492

>  <Name> (1,619)
Uprosertib (GSK2141795)

>  <Synonyms> (1,619)
GSK795

>  <Target> (1,619)
Akt

>  <Form> (1,619)
Free Base

>  <CAS> (1,619)
1047634-65-0

>  <URL> (1,619)
http://www.selleckchem.com/products/gsk2141795.html

$$$$
ON123300.cdx
csChFnd80/03062013462D

 32 36  0  0  0  0  0  0  0  0999 V2000
    2.4249   11.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   11.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    9.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   11.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    9.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9296    7.5771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3622    6.2456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7622    6.2456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1948    7.5771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6980   13.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
  8 12  2  0  0  0  0
  7 13  1  0  0  0  0
  2 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 21  1  0  0  0  0
 24 27  1  0  0  0  0
 13 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 13  1  0  0  0  0
 11 32  3  0  0  0  0
M  END
>  <Mol_ID> (1,620)
3146

>  <Formula> (1,620)
C24H27N7O

>  <MolWeight> (1,620)
429.51748

>  <Cat> (1,620)
S8161

>  <Name> (1,620)
ON123300

>  <Synonyms> (1,620)
N/A

>  <Target> (1,620)
CDK

>  <Form> (1,620)
Free Base

>  <CAS> (1,620)
1357470-29-1

>  <URL> (1,620)
http://www.selleckchem.com/products/on123300.html

$$$$
Bay K 8644.cdx
csChFnd80/03062013462D

 25 26  0  0  0  0  0  0  0  0999 V2000
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9497    6.1124    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.9497    3.6876    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.6497    4.9000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  7  1  0  0  0  0
  8 13  1  0  0  0  0
  9 16  1  0  0  0  0
 11 17  1  0  0  0  0
 12 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  1  0  0  0  0
  4 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
M  END
>  <Mol_ID> (1,621)
3148

>  <Formula> (1,621)
C16H15F3N2O4

>  <MolWeight> (1,621)
356.2965096

>  <Cat> (1,621)
S7924

>  <Name> (1,621)
Bay K 8644

>  <Synonyms> (1,621)
N/A

>  <Target> (1,621)
Calcium Channel

>  <Form> (1,621)
Free Base

>  <CAS> (1,621)
71145-03-4

>  <URL> (1,621)
http://www.selleckchem.com/products/bay-k-8644.html

$$$$
VPS34-IN1.cdx
csChFnd80/03062013462D

 30 33  0  0  0  0  0  0  0  0999 V2000
    0.0000    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    9.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.1249   11.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7249   11.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9995   10.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3995   10.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
  7 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19  7  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 17 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 13 26  1  0  0  0  0
 21 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 21  1  0  0  0  0
 24 29  1  0  0  0  0
 24 30  1  0  0  0  0
M  END
>  <Mol_ID> (1,622)
3149

>  <Formula> (1,622)
C21H24ClN7O

>  <MolWeight> (1,622)
425.91456

>  <Cat> (1,622)
S7980

>  <Name> (1,622)
VPS34-IN1

>  <Synonyms> (1,622)
Vps34-IN-1

>  <Target> (1,622)
PI3K

>  <Form> (1,622)
Free Base

>  <CAS> (1,622)
1383716-33-3

>  <URL> (1,622)
http://www.selleckchem.com/products/vps34-in1.html

$$$$
AZ6102.cdx
csChFnd80/03062013462D

 32 36  0  0  0  0  0  0  0  0999 V2000
    5.7917    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4290    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4290    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6414    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8539    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8539    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6414    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6414    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0663    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0663    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2787    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.4912    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.4912    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.2787    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    9.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    7.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229   10.2326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    7.9674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668   11.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3903    6.6359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2787    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7036    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  8  1  0  0  0  0
 13 14  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 15  1  0  0  0  0
  7 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25  7  2  0  0  0  0
 23 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 24  1  0  0  0  0
 22 29  2  0  0  0  0
 28 30  1  0  0  0  0
 17 31  1  1  0  0  0
 19 32  1  1  0  0  0
M  END
>  <Mol_ID> (1,623)
3150

>  <Formula> (1,623)
C25H28N6O

>  <MolWeight> (1,623)
428.52942

>  <Cat> (1,623)
S7767

>  <Name> (1,623)
AZ6102

>  <Synonyms> (1,623)
AZ-6102

>  <Target> (1,623)
PPAR

>  <Form> (1,623)
Free Base

>  <CAS> (1,623)
1645286-75-4

>  <URL> (1,623)
http://www.selleckchem.com/products/az6102.html

$$$$
Kenpaullone.cdx
csChFnd80/03062013462D

 20 23  0  0  0  0  0  0  0  0999 V2000
    8.6482    2.6365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4357    3.3365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2233    2.6365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2233    1.2365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4357    0.5365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6482    1.2365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8710    2.9989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1085    1.8247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9896    0.7367    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4284    4.3271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1141    4.8092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9176    4.0821    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7401    2.6934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7151    1.6888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3825    2.3514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9750    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3326    0.3421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9781    6.2026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8606    3.3365    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  4  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  8  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 14  1  0  0  0  0
 11 19  2  0  0  0  0
  1 20  1  0  0  0  0
M  END
>  <Mol_ID> (1,624)
3151

>  <Formula> (1,624)
C16H11BrN2O

>  <MolWeight> (1,624)
327.17534

>  <Cat> (1,624)
S7917

>  <Name> (1,624)
Kenpaullone

>  <Synonyms> (1,624)
N/A

>  <Target> (1,624)
CDK

>  <Form> (1,624)
Free Base

>  <CAS> (1,624)
142273-20-9

>  <URL> (1,624)
http://www.selleckchem.com/products/kenpaullone.html

$$$$
NSC348884.cdx
csChFnd80/03062013462D

 48 55  0  0  0  0  0  0  0  0999 V2000
    6.7406    7.1917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9531    7.8917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1655    7.1917    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3779    7.8917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5282    7.8917    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3779    9.2917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1655    5.7917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1554    4.8017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9364    3.4190    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1838    2.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1738    3.7733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5382    5.0207    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5462    1.4311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8985    1.0687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8884    2.0587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5261    3.4110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2407    1.6963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5105   10.1146    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0779   11.4461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6779   11.4461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2453   10.1146    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7779   12.6585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0779   13.8709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6779   13.8709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9779   12.6585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7779   15.0834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3157    7.1917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5282    9.2917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3157    5.7917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1831    4.9688    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6157    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0157    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4484    4.9688    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9157    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6157    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0157    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7157    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7157    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3157    9.9917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1694   11.3840    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000   11.6751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000   10.4627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0368    9.4223    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000   12.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000   12.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   11.6751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000   10.4627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0024   14.0958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12  8  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
 15 17  1  0  0  0  0
  6 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21  6  2  0  0  0  0
 19 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 20  1  0  0  0  0
 23 26  1  0  0  0  0
  5 27  1  0  0  0  0
  5 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 29  1  0  0  0  0
 31 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 32  1  0  0  0  0
 36 38  1  0  0  0  0
 28 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 39  2  0  0  0  0
 41 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 42  1  0  0  0  0
 45 48  1  0  0  0  0
M  END
>  <Mol_ID> (1,625)
3152

>  <Formula> (1,625)
C38H40N10

>  <MolWeight> (1,625)
636.7912

>  <Cat> (1,625)
S8149

>  <Name> (1,625)
NSC348884

>  <Synonyms> (1,625)
N/A

>  <Target> (1,625)
p53

>  <Form> (1,625)
Free Base

>  <CAS> (1,625)
81624-55-7

>  <URL> (1,625)
http://www.selleckchem.com/products/nsc348884.html

$$$$
WZB117.cdx
csChFnd80/03062013462D

 27 29  0  0  0  0  0  0  0  0999 V2000
    1.2124    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 14  1  0  0  0  0
 11 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 11  1  0  0  0  0
 22 26  1  0  0  0  0
 19 27  1  0  0  0  0
M  END
>  <Mol_ID> (1,626)
3154

>  <Formula> (1,626)
C20H13FO6

>  <MolWeight> (1,626)
368.3120232

>  <Cat> (1,626)
S7927

>  <Name> (1,626)
WZB117

>  <Synonyms> (1,626)
N/A

>  <Target> (1,626)
GLUT1

>  <Form> (1,626)
Free Base

>  <CAS> (1,626)
1223397-11-2

>  <URL> (1,626)
http://www.selleckchem.com/products/wzb117.html

$$$$
MLN2480.cdx
csChFnd80/03062013462D

 32 34  0  0  0  0  0  0  0  0999 V2000
    1.2124    8.7435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.3435    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.6435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.3435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.7435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.4435    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.4435    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.6435    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.2435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.5435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.5435    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.1435    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    2.4435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.4435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5712    1.0512    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9406    0.7601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    1.9726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7038    3.0130    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0329    2.1189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8558    0.9863    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6024    3.3979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2482    1.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0711    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4634    0.1463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0328    1.4253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2099    2.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8176    2.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7794    3.8369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4252    1.5716    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   12.1717    3.9832    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.9565    4.9695    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.3488    5.1159    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  4  8  1  0  0  0  0
  3  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  1  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 14  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 22  1  0  0  0  0
 26 28  1  0  0  0  0
 25 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 28 32  1  0  0  0  0
M  END
>  <Mol_ID> (1,627)
3155

>  <Formula> (1,627)
C17H12Cl2F3N7O2S

>  <MolWeight> (1,627)
506.2890896

>  <Cat> (1,627)
S7121

>  <Name> (1,627)
MLN2480

>  <Synonyms> (1,627)
BIIB-024

>  <Target> (1,627)
Raf

>  <Form> (1,627)
Free Base

>  <CAS> (1,627)
1096708-71-2

>  <URL> (1,627)
http://www.selleckchem.com/products/mln2480.html

$$$$
Acalabrutinib.cdx
csChFnd80/03062013462D

 35 39  0  0  0  0  0  0  0  0999 V2000
    2.2264    8.9414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2264    7.5414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4388    6.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6512    7.5414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6512    8.9414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4388    9.6414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4388   11.0414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2264   11.7414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6512   11.7414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6512   13.1414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8637   13.8414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8637   15.2414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6512   15.9414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4388   15.2414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4388   13.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4388    5.4414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3062    4.6185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7388    3.2870    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1388    3.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5714    4.6185    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    4.9096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.8692    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4326    2.5377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8020    2.2466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5042    6.2410    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9617    2.1544    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5291    0.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6617    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7943    0.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3617    2.1544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1846    3.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6152    4.5660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5769    3.1407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9676    2.9960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3583    2.8513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
  3 16  1  0  0  0  0
 16 17  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 16  1  0  0  0  0
 17 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 18  1  0  0  0  0
 21 25  1  0  0  0  0
 17 18  1  0  0  0  0
 26 19  1  1  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 26  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  3  0  0  0  0
 34 35  1  0  0  0  0
M  END
>  <Mol_ID> (1,628)
3157

>  <Formula> (1,628)
C26H23N7O2

>  <MolWeight> (1,628)
465.50652

>  <Cat> (1,628)
S8116

>  <Name> (1,628)
Acalabrutinib (ACP-196)

>  <Synonyms> (1,628)
N/A

>  <Target> (1,628)
BTK

>  <Form> (1,628)
Free Base

>  <CAS> (1,628)
1420477-60-6

>  <URL> (1,628)
http://www.selleckchem.com/products/acalabrutinib.html

$$$$
LTX-315.cdx
csChFnd80/03062013462D

105112  0  0  0  0  0  0  0  0999 V2000
    1.2124    6.5689    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.2689    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    6.5689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.2689    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.1689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.5689    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2746    7.2689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.5689    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.6689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.1689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.6689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.2689    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9119    6.5689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    8.6689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7177    9.6669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0053   11.0371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7910   11.7340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7531   10.7945    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3258    9.5170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2159   11.7402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2123   13.1402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9981   13.8371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7874   13.1340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    5.1689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    7.2689    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    6.5689    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3368    5.1689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    7.2689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    8.6689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    6.5689    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    7.2689    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.9741    8.6689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    6.5689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    5.1689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    7.2689    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    6.5689    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.6114    5.1689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    7.2689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    8.6689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.0363    6.5689    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.2487    7.2689    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   24.2487    8.6689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4611    6.5689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2588    9.6588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4611    5.1689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.6736    7.2689    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.8860    6.5689    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   27.8860    5.1689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0985    7.2689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0985    8.6689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.3109    6.5689    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   31.5233    7.2689    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   31.5233    8.6689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.7358    6.5689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.7358    5.1689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.9482    7.2689    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.3689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   10.7689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   11.4689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   12.8689    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   32.7358    9.3689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.7358   10.7689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.9482   11.4689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.9482   12.8689    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.4689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.0689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.3689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.9689    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.3267    4.1789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1077    2.7962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3551    2.1606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3451    3.1505    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7095    4.3979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9336    2.0337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0069    0.6356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2543    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4284    0.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    9.3689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617   10.7689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492   11.4689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492   12.8689    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    4.4689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    3.0689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    2.3689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    0.9689    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.4778   11.0416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2304   11.6772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2404   10.6872    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.8760    9.4398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6519   11.8041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5786   13.2022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3312   13.8378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1571   13.0753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6736    4.4689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0985    4.4689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2736    4.4689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5736    3.2564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2736    2.0440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6736    2.0440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3736    3.2564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3985    3.2564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0985    2.0440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.4985    2.0440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.1985    3.2564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.4985    4.4689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  6 10  1  6  0  0  0
  2 11  1  1  0  0  0
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  1  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 15  2  0  0  0  0
 16 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 17  1  0  0  0  0
 13 24  2  0  0  0  0
 13 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  6  0  0  0
 26 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  1  0  0  0
 31 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  6  0  0  0
 36 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  1  0  0  0
 41 43  1  0  0  0  0
 42 44  1  0  0  0  0
 43 45  2  0  0  0  0
 43 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  6  0  0  0
 47 49  1  0  0  0  0
 49 50  2  0  0  0  0
 49 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  1  0  0  0
 52 54  1  0  0  0  0
 54 55  2  0  0  0  0
 54 56  1  0  0  0  0
 11 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 53 61  1  0  0  0  0
 61 62  1  0  0  0  0
 62 63  1  0  0  0  0
 63 64  1  0  0  0  0
 10 65  1  0  0  0  0
 65 66  1  0  0  0  0
 66 67  1  0  0  0  0
 67 68  1  0  0  0  0
 27 69  1  0  0  0  0
 69 70  1  0  0  0  0
 70 71  2  0  0  0  0
 71 72  1  0  0  0  0
 72 73  1  0  0  0  0
 73 69  2  0  0  0  0
 70 74  1  0  0  0  0
 74 75  2  0  0  0  0
 75 76  1  0  0  0  0
 76 77  2  0  0  0  0
 77 71  1  0  0  0  0
 32 78  1  0  0  0  0
 78 79  1  0  0  0  0
 79 80  1  0  0  0  0
 80 81  1  0  0  0  0
 37 82  1  0  0  0  0
 82 83  1  0  0  0  0
 83 84  1  0  0  0  0
 84 85  1  0  0  0  0
 44 86  1  0  0  0  0
 86 87  2  0  0  0  0
 87 88  1  0  0  0  0
 88 89  1  0  0  0  0
 89 44  2  0  0  0  0
 86 90  1  0  0  0  0
 90 91  2  0  0  0  0
 91 92  1  0  0  0  0
 92 93  2  0  0  0  0
 93 87  1  0  0  0  0
 48 94  1  0  0  0  0
 48 95  1  0  0  0  0
 94 96  2  0  0  0  0
 96 97  1  0  0  0  0
 97 98  2  0  0  0  0
 98 99  1  0  0  0  0
 99100  2  0  0  0  0
100 94  1  0  0  0  0
 95101  2  0  0  0  0
101102  1  0  0  0  0
102103  2  0  0  0  0
103104  1  0  0  0  0
104105  2  0  0  0  0
105 95  1  0  0  0  0
M  END
>  <Mol_ID> (1,629)
3158

>  <Formula> (1,629)
C78H106N18O9

>  <MolWeight> (1,629)
1439.79144

>  <Cat> (1,629)
S8199

>  <Name> (1,629)
LTX-315

>  <Synonyms> (1,629)
Oncopore

>  <Target> (1,629)
Others

>  <Form> (1,629)
Free Base

>  <CAS> (1,629)
1345407-05-7

>  <URL> (1,629)
http://www.selleckchem.com/products/ltx-315.html

$$$$
GSK591 (EPZ015866, GSK3203591).cdx
csChFnd80/03062013462D

 28 31  0  0  0  0  0  0  0  0999 V2000
    4.1395    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1395    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3520    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5644    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5644    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3520    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9271    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7146    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7768    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9893    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7768    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2017    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4141    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.6266    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4141    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8390    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.8390    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0514    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2639    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2639    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0514    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4763    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6887    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6887    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4763    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3623    2.4623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.1101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    0.7477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  1  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 16  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 20  1  0  0  0  0
  8 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28  8  1  0  0  0  0
M  END
>  <Mol_ID> (1,630)
3159

>  <Formula> (1,630)
C22H28N4O2

>  <MolWeight> (1,630)
380.48332

>  <Cat> (1,630)
S8111

>  <Name> (1,630)
GSK591 (EPZ015866,GSK3203591)

>  <Synonyms> (1,630)
EPZ015866, GSK3203591

>  <Target> (1,630)
Histone Methyltransferase

>  <Form> (1,630)
Free Base

>  <CAS> (1,630)
1616391-87-7

>  <URL> (1,630)
http://www.selleckchem.com/products/gsk591-epz015866-gsk3203591.html

$$$$
AG-120 (Ivosidenib).cdx
csChFnd80/03062013462D

 41 45  0  0  0  0  0  0  0  0999 V2000
    0.6354    6.4329    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9778    6.0354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9932    6.9993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6948    8.3312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3238    8.7580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3084    7.7941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3037    4.6789    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3904    3.6178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1263    2.4206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4876    2.7476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5770    4.1771    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6813    9.3177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.7326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7853    4.8747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7853    6.2879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9777    4.1863    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1935    4.8883    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9777    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7737    2.1019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7742    0.7010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9872    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1997    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1997    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5660    0.0034    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.3979    4.1929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1935    6.7983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4034    7.4983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4034    8.8983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1910    9.5983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9785    8.8983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9785    7.4983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6116    6.8007    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.6081    4.8916    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3979    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8153    4.1946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1780    2.8428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5303    3.2052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1679    4.5575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8779    3.5663    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.8914    1.8576    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.6676   10.3041    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11  7  1  0  0  0  0
  4 12  1  0  0  0  0
  8 13  2  0  0  0  0
 11 14  1  6  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 17 16  1  1  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 18  1  0  0  0  0
 20 24  1  0  0  0  0
 17 25  1  0  0  0  0
 17 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 26  1  0  0  0  0
 27 32  1  0  0  0  0
 25 33  1  0  0  0  0
 25 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 35  1  0  0  0  0
 37 39  1  0  0  0  0
 37 40  1  0  0  0  0
 12 41  3  0  0  0  0
M  END
>  <Mol_ID> (1,631)
3160

>  <Formula> (1,631)
C28H22ClF3N6O3

>  <MolWeight> (1,631)
582.9608896

>  <Cat> (1,631)
S8206

>  <Synonyms> (1,631)
N/A

>  <Target> (1,631)
Dehydrogenase

>  <Form> (1,631)
Free Base

>  <CAS> (1,631)
1448347-49-6

>  <URL> (1,631)
http://www.selleckchem.com/products/ag-120-Ivosidenib.html

$$$$
Bitopertin (RG1678; RO-4917838).cdx
csChFnd80/03062013462D

 36 38  0  0  0  0  0  0  0  0999 V2000
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    8.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3368    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    6.3000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    8.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    7.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.7244    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5244    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14  9  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 16  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  1  0  0  0
 24 26  1  0  0  0  0
 19 27  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
 26 31  1  0  0  0  0
 26 32  1  0  0  0  0
 26 33  1  0  0  0  0
 27 34  2  0  0  0  0
 27 35  2  0  0  0  0
 27 36  1  0  0  0  0
M  END
>  <Mol_ID> (1,632)
3161

>  <Formula> (1,632)
C21H20F7N3O4S

>  <MolWeight> (1,632)
543.4550224

>  <Cat> (1,632)
S8219

>  <Name> (1,632)
Bitopertin (RG1678,RO-4917838)

>  <Synonyms> (1,632)
RG1678, RO-4917838

>  <Target> (1,632)
GlyT

>  <Form> (1,632)
Free Base

>  <CAS> (1,632)
845614-11-1

>  <URL> (1,632)
http://www.selleckchem.com/products/bitopertin-rg1678-ro-4917838.html

$$$$
Halofuginone.cdx
csChFnd80/03062013462D

 24 26  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9119    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  2 12  1  0  0  0  0
 10 13  2  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 18 16  1  6  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 18  1  0  0  0  0
 23 24  1  1  0  0  0
M  END
>  <Mol_ID> (1,633)
3162

>  <Formula> (1,633)
C16H17BrClN3O3

>  <MolWeight> (1,633)
414.68148

>  <Cat> (1,633)
S8144

>  <Name> (1,633)
Halofuginone

>  <Synonyms> (1,633)
N/A

>  <Target> (1,633)
Others

>  <Form> (1,633)
Free Base

>  <CAS> (1,633)
55837-20-2

>  <URL> (1,633)
http://www.selleckchem.com/products/halofuginone.html

$$$$
HLCL-61.cdx
csChFnd80/03062013462D

 27 29  0  0  0  0  0  0  0  0999 V2000
    0.1575    4.9929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1260    7.2159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4095    6.6567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5670    5.2656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4410    4.4337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6838    7.2364    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6289    6.2035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9387    4.9855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0289    6.2147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7386    5.0079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9963    3.7596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6483    3.7787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6963    2.5471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0896    2.5471    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7979    1.3204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1764    1.3204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8858    2.4825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2822    2.4736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9762    1.2577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2703    0.0487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8740    0.0578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1858    3.6950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8883    4.9118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9640    8.6081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9161    9.5365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4067    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  9  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
 18 23  1  0  0  0  0
 23 24  1  0  0  0  0
  7 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
>  <Mol_ID> (1,634)
3164

>  <Formula> (1,634)
C23H25ClN2O

>  <MolWeight> (1,634)
380.9104

>  <Cat> (1,634)
S8209

>  <Name> (1,634)
HLCL-61 hydrochloride

>  <Synonyms> (1,634)
HLCL61

>  <Target> (1,634)
Histone Methyltransferase

>  <Form> (1,634)
Hydrochloride

>  <CAS> (1,634)
1158279-20-9

>  <URL> (1,634)
http://www.selleckchem.com/products/hlcl-61-hydrochloride.html

$$$$
I-BRD9 (GSK602).cdx
csChFnd80/03062013462D

 33 36  0  0  0  0  0  0  0  0999 V2000
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1812    5.8674    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1812    8.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4041    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.1041    8.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1041    5.7876    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5041    5.7876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2041    4.5751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6041    4.5751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3041    5.7876    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.6041    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2041    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2941    6.7775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2941    4.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  7  2  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15  9  1  0  0  0  0
 10 16  2  0  0  0  0
 11 17  1  0  0  0  0
 17 18  1  0  0  0  0
 14 19  1  0  0  0  0
  4 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 19 24  2  0  0  0  0
 19 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 26  1  0  0  0  0
 29 32  2  0  0  0  0
 29 33  2  0  0  0  0
M  END
>  <Mol_ID> (1,635)
3165

>  <Formula> (1,635)
C22H22F3N3O3S2

>  <MolWeight> (1,635)
497.5535896

>  <Cat> (1,635)
S7835

>  <Name> (1,635)
I-BRD9 (GSK602)

>  <Synonyms> (1,635)
GSK602

>  <Target> (1,635)
Epigenetic Reader Domain

>  <Form> (1,635)
Free Base

>  <CAS> (1,635)
1714146-59-4

>  <URL> (1,635)
http://www.selleckchem.com/products/i-brd9-gsk602.html

$$$$
SMER28.cdx
csChFnd80/03062013462D

 15 16  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
M  END
>  <Mol_ID> (1,636)
3167

>  <Formula> (1,636)
C11H10BrN3

>  <MolWeight> (1,636)
264.1212

>  <Cat> (1,636)
S8240

>  <Name> (1,636)
SMER28

>  <Synonyms> (1,636)
N/A

>  <Target> (1,636)
Autophagy

>  <Form> (1,636)
Free Base

>  <CAS> (1,636)
307538-42-7

>  <URL> (1,636)
http://www.selleckchem.com/products/smer28.html

$$$$
RSL3.cdx
csChFnd80/03062013462D

 31 34  0  0  0  0  0  0  0  0999 V2000
    2.2638    6.8269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3518    5.9458    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5260    6.7083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1636    8.0606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7655    8.1339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8845    9.2219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5017    9.0029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.6959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8810    6.6079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8783    6.3460    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8682    7.3359    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5059    8.6882    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1536    9.0506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4958    9.6782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2406    4.9937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2507    4.0037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6130    2.6514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9653    2.2891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9552    3.2790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5929    4.6313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1335   11.0305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8481    9.3158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8885   10.2526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2205    6.9736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2609    7.9104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5828    5.6213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5924    7.4777    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.3276    0.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2872    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6591    0.5042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.4409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  1  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  1  1  0  0  0  0
  3 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  4  1  0  0  0  0
 12 14  1  6  0  0  0
 10 15  1  1  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 14 21  2  0  0  0  0
 14 22  1  0  0  0  0
 22 23  1  0  0  0  0
 11 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  1  0  0  0  0
 28 29  2  0  0  0  0
 18 28  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
>  <Mol_ID> (1,637)
3168

>  <Formula> (1,637)
C23H21ClN2O5

>  <MolWeight> (1,637)
440.87624

>  <Cat> (1,637)
S8155

>  <Name> (1,637)
RSL3

>  <Synonyms> (1,637)
N/A

>  <Target> (1,637)
Ferroptosis

>  <Form> (1,637)
Free Base

>  <CAS> (1,637)
1219810-16-8

>  <URL> (1,637)
http://www.selleckchem.com/products/rsl3.html

$$$$
ML264.cdx
csChFnd80/03062013462D

 25 26  0  0  0  0  0  0  0  0999 V2000
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    3.5000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1240    4.8523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1140    3.1377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 14 18  2  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 16  1  0  0  0  0
 21 24  2  0  0  0  0
 21 25  2  0  0  0  0
M  END
>  <Mol_ID> (1,638)
3170

>  <Formula> (1,638)
C17H21ClN2O4S

>  <MolWeight> (1,638)
384.87764

>  <Cat> (1,638)
S8196

>  <Name> (1,638)
ML264

>  <Synonyms> (1,638)
CID-51003603

>  <Target> (1,638)
Others

>  <Form> (1,638)
Free Base

>  <CAS> (1,638)
1550008-55-3

>  <URL> (1,638)
http://www.selleckchem.com/products/ml264.html

$$$$
PD0166285.cdx
csChFnd80/03062013462D

 35 38  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14  9  1  0  0  0  0
 14 15  2  0  0  0  0
 13 16  1  0  0  0  0
 11 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 12  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 22  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 32 35  1  0  0  0  0
M  END
>  <Mol_ID> (1,639)
3171

>  <Formula> (1,639)
C26H27Cl2N5O2

>  <MolWeight> (1,639)
512.43088

>  <Cat> (1,639)
S8148

>  <Name> (1,639)
PD0166285

>  <Synonyms> (1,639)
N/A

>  <Target> (1,639)
Wee1

>  <Form> (1,639)
Free Base

>  <CAS> (1,639)
185039-89-8

>  <URL> (1,639)
http://www.selleckchem.com/products/pd0166285.html

$$$$
CB1954.cdx
csChFnd80/03062013462D

 18 19  0  0  0  0  0  0  0  0999 V2000
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.3373    7.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9373    7.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  6 10  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
  3 14  1  0  0  0  0
 10 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 10  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
M  END
>  <Mol_ID> (1,640)
3172

>  <Formula> (1,640)
C9H8N4O5

>  <MolWeight> (1,640)
252.18362

>  <Cat> (1,640)
S7829

>  <Name> (1,640)
CB1954

>  <Synonyms> (1,640)
Tretazicar

>  <Target> (1,640)
Others

>  <Form> (1,640)
Free Base

>  <CAS> (1,640)
21919-05-1

>  <URL> (1,640)
http://www.selleckchem.com/products/cb1954.html

$$$$
SGI-7079.cdx
csChFnd80/03062013462D

 34 38  0  0  0  0  0  0  0  0999 V2000
    2.1148    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1148    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3272    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5397    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5397    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3272    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7625    2.4623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8810    0.2002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3272    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2608    3.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5397    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5397    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3272    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1148    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1148    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7521    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9645    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1770    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7521    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9645    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1770    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3894    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3894    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1770    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9645    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1770    4.2000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.6018    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8143    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0267    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0267    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8143    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6018    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2391    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  2  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
 10 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 10  1  0  0  0  0
 13 17  1  0  0  0  0
 17 18  1  0  0  0  0
  4 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 21  1  0  0  0  0
 25 27  1  0  0  0  0
 24 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 28  1  0  0  0  0
 31 34  1  0  0  0  0
 18 19  3  0  0  0  0
M  END
>  <Mol_ID> (1,641)
3175

>  <Formula> (1,641)
C26H26FN7

>  <MolWeight> (1,641)
455.5299432

>  <Cat> (1,641)
S7847

>  <Name> (1,641)
SGI-7079

>  <Synonyms> (1,641)
N/A

>  <Target> (1,641)
VEGFR

>  <Form> (1,641)
Free Base

>  <CAS> (1,641)
1239875-86-5

>  <URL> (1,641)
http://www.selleckchem.com/products/sgi-7079.html

$$$$
Pluripotin (SC1).cdx
csChFnd80/03062013462D

 40 44  0  0  0  0  0  0  0  0999 V2000
    4.6406    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4904    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4904    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7028    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7028    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9152    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1277    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1277    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9152    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7028    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4904    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3401    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5525    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7650    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5525    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7650    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9774    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1898    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1898    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9774    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4023    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6147    3.5000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   20.4023    5.6000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   21.6147    4.9000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    3.4923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    3.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.5710    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    1.5306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1306    5.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6457    0.1612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  2  0  0  0  0
  9 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 20 21  1  0  0  0  0
 17 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 24  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
 12 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 12  1  0  0  0  0
 36 39  1  0  0  0  0
 38 40  1  0  0  0  0
M  END
>  <Mol_ID> (1,642)
3178

>  <Formula> (1,642)
C27H25F3N8O2

>  <MolWeight> (1,642)
550.5350096

>  <Cat> (1,642)
S7752

>  <Name> (1,642)
Pluripotin (SC1)

>  <Synonyms> (1,642)
N/A

>  <Target> (1,642)
ERK

>  <Form> (1,642)
Free Base

>  <CAS> (1,642)
839707-37-8

>  <URL> (1,642)
http://www.selleckchem.com/products/pluripotin-sc1.html

$$$$
AG-221 (Enasidenib).cdx
csChFnd80/03062013462D

 33 35  0  0  0  0  0  0  0  0999 V2000
    7.2746    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9744    0.0477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4475    0.5477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    9.8000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    7.7000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    9.1000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  7  1  0  0  0  0
 10 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 19 21  1  0  0  0  0
 12 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 21 28  1  0  0  0  0
 21 29  1  0  0  0  0
 21 30  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
M  END
>  <Mol_ID> (1,643)
3179

>  <Formula> (1,643)
C19H17F6N7O

>  <MolWeight> (1,643)
473.3749992

>  <Cat> (1,643)
S8205

>  <Name> (1,643)
AG-221 (Enasidenib)

>  <Synonyms> (1,643)
N/A

>  <Target> (1,643)
Dehydrogenase

>  <Form> (1,643)
Free Base

>  <CAS> (1,643)
1446502-11-9

>  <URL> (1,643)
http://www.selleckchem.com/products/ag-221-enasidenib.html

$$$$
SB366791.cdx
csChFnd80/03062013462D

 20 21  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 15 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (1,644)
3180

>  <Formula> (1,644)
C16H14ClNO2

>  <MolWeight> (1,644)
287.74086

>  <Cat> (1,644)
S8238

>  <Name> (1,644)
SB366791 (SB-366791)

>  <Synonyms> (1,644)
N/A

>  <Target> (1,644)
TRPV

>  <Form> (1,644)
Free Base

>  <CAS> (1,644)
472981-92-3

>  <URL> (1,644)
http://www.selleckchem.com/products/sb366791.html

$$$$
PRI-724.cdx
csChFnd80/03062013462D

 42 47  0  0  0  0  0  0  0  0999 V2000
    0.0000   10.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   10.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   11.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    8.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    9.0951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    8.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    9.0951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    7.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    8.3951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6826    9.0951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826   10.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702   11.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578   10.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    6.2951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    8.3951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8909   11.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    7.6951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    6.2976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1033    9.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3115    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7364    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7364    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5240    9.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9446    6.2976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 10  1  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 13  1  0  0  0  0
 14 21  2  0  0  0  0
 12 22  1  1  0  0  0
 19 23  2  0  0  0  0
 18 24  1  0  0  0  0
 20 25  1  1  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 26  1  0  0  0  0
 29 32  1  0  0  0  0
 24 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 33  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 38  1  0  0  0  0
M  END
>  <Mol_ID> (1,645)
3181

>  <Formula> (1,645)
C33H32N4O4

>  <MolWeight> (1,645)
548.63158

>  <Cat> (1,645)
S8262

>  <Name> (1,645)
PRI-724

>  <Synonyms> (1,645)
N/A

>  <Target> (1,645)
Wnt/beta-catenin

>  <Form> (1,645)
Free Base

>  <CAS> (1,645)
847591-62-2

>  <URL> (1,645)
http://www.selleckchem.com/products/pri-724.html

$$$$
4-Hydroxytamoxifen (4-HT, Afimoxifene).cdx
csChFnd80/03062013462D

 29 31  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   10.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  2  3  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 11 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 11  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 15 29  1  0  0  0  0
M  CFW   9 B_NG_STER 3
M  END
>  <Mol_ID> (1,646)
3182

>  <Formula> (1,646)
C26H29NO2

>  <MolWeight> (1,646)
387.51396

>  <Cat> (1,646)
S7827

>  <Name> (1,646)
4-Hydroxytamoxifen

>  <Synonyms> (1,646)
Afimoxifene

>  <Target> (1,646)
Estrogen/progestogen Receptor

>  <Form> (1,646)
Free Base

>  <CAS> (1,646)
68392-35-8

>  <URL> (1,646)
http://www.selleckchem.com/products/4-hydroxytamoxifen-4-ht-afimoxifene.html

$$$$
PLX7904.cdx
csChFnd80/03062013462D

 36 40  0  0  0  0  0  0  0  0999 V2000
    2.6124    5.2380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    3.8380    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8249    3.1380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    3.8380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    5.2380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8249    5.9380    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    5.9380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2497    3.1380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2497    1.7380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4622    1.0380    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6746    1.7380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6746    3.1380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4622    3.8380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0061    1.3054    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8290    2.4380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0061    3.5706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4387    4.9021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5019    5.9425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8081    5.1932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7449    4.1528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1143    4.4439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5469    5.7753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6102    6.8157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2407    6.5247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3123    2.8213    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.3040    7.5651    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.0511    3.4035    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.4205    3.6945    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   16.0582    5.0468    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7728    4.0569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7828    2.3422    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7929    1.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1351    1.9799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1552    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    7.1505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.9380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  8  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 12  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 19  1  0  0  0  0
 20 25  1  0  0  0  0
 24 26  1  0  0  0  0
 21 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  2  0  0  0  0
 28 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 32 34  1  0  0  0  0
  7 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36  7  1  0  0  0  0
M  END
>  <Mol_ID> (1,647)
3183

>  <Formula> (1,647)
C24H22F2N6O3S

>  <MolWeight> (1,647)
512.5316864

>  <Cat> (1,647)
S7964

>  <Name> (1,647)
PLX7904

>  <Synonyms> (1,647)
PB04

>  <Target> (1,647)
Raf

>  <Form> (1,647)
Free Base

>  <CAS> (1,647)
1393465-84-3

>  <URL> (1,647)
http://www.selleckchem.com/products/plx7904.html

$$$$
C-DIM12.cdx
csChFnd80/03062013462D

 26 30  0  0  0  0  0  0  0  0999 V2000
    4.0178    5.8834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0178    4.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2302    3.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4426    4.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4426    5.8834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2302    6.5834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2302    7.9834    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.2302    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4426    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0178    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7388    2.2528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8020    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5020    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8714    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5890    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9584    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6584    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7216    2.2528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3062    3.5843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    3.8754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4326    1.5035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0278    1.5035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4604    2.8350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5236    3.8754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1542    3.5843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  2  0  0  0  0
  9 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18  9  1  0  0  0  0
 11 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 12  1  0  0  0  0
 17 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 18  1  0  0  0  0
M  END
>  <Mol_ID> (1,648)
3184

>  <Formula> (1,648)
C23H17ClN2

>  <MolWeight> (1,648)
356.84748

>  <Cat> (1,648)
S8097

>  <Name> (1,648)
C-DIM12

>  <Synonyms> (1,648)
N/A

>  <Target> (1,648)
Immunology & Inflammation

>  <Form> (1,648)
Free Base

>  <CAS> (1,648)
178946-89-9

>  <URL> (1,648)
http://www.selleckchem.com/products/c-dim12.html

$$$$
SCR7.cdx
csChFnd80/03062013462D

 24 27  0  0  0  0  0  0  0  0999 V2000
    0.0000    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.0976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.8976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.0976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    4.1976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    6.2927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    2.1000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12  7  2  0  0  0  0
  8 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 10 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 11  1  0  0  0  0
 22 23  2  0  0  0  0
 20 24  2  0  0  0  0
M  END
>  <Mol_ID> (1,649)
3186

>  <Formula> (1,649)
C18H12N4OS

>  <MolWeight> (1,649)
332.37908

>  <Cat> (1,649)
S7742

>  <Name> (1,649)
SCR7

>  <Synonyms> (1,649)
N/A

>  <Target> (1,649)
DNA/RNA Synthesis

>  <Form> (1,649)
Free Base

>  <CAS> (1,649)
14892-97-8

>  <URL> (1,649)
http://www.selleckchem.com/products/scr7.html

$$$$
SBI-0640756.cdx
csChFnd80/03062013462D

 29 32  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.7000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 10  2  0  0  0  0
 13 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 15 20  1  0  0  0  0
 11 21  2  0  0  0  0
  9 22  2  0  0  0  0
 20 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 20  1  0  0  0  0
  6 28  1  0  0  0  0
 18 29  1  0  0  0  0
M  END
>  <Mol_ID> (1,650)
3189

>  <Formula> (1,650)
C23H14ClFN2O2

>  <MolWeight> (1,650)
404.8208632

>  <Cat> (1,650)
S8181

>  <Name> (1,650)
SBI-0640756

>  <Synonyms> (1,650)
N/A

>  <Target> (1,650)
Others

>  <Form> (1,650)
Free Base

>  <CAS> (1,650)
N/A

>  <URL> (1,650)
http://www.selleckchem.com/products/sbi-0640756.html

$$$$
BI-78D3.cdx
csChFnd80/03062013462D

 25 28  0  0  0  0  0  0  0  0999 V2000
    8.1618    5.4145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1618    4.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3742    3.3145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5867    4.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5867    5.4145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3742    6.1145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7991    3.3145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0115    4.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0115    5.4145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7991    6.1145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9494    6.1145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8030    7.5069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4336    7.7979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7336    6.5855    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6704    5.5451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8434    8.4436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3793    4.1757    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0479    3.7431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9152    4.5660    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7826    3.7431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2152    2.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6152    2.4116    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3923    1.2790    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.9618    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4253    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 11  1  0  0  0  0
 12 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 18  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
M  END
>  <Mol_ID> (1,651)
3191

>  <Formula> (1,651)
C13H9N5O5S2

>  <MolWeight> (1,651)
379.37106

>  <Cat> (1,651)
S8201

>  <Name> (1,651)
BI-78D3

>  <Synonyms> (1,651)
N/A

>  <Target> (1,651)
JNK

>  <Form> (1,651)
Free Base

>  <CAS> (1,651)
883065-90-5

>  <URL> (1,651)
http://www.selleckchem.com/products/bi-78d3.html

$$$$
FCCP.cdx
csChFnd80/03062013462D

 18 18  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   11.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   11.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
  7 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 11 12  3  0  0  0  0
 13 14  3  0  0  0  0
M  END
>  <Mol_ID> (1,652)
3192

>  <Formula> (1,652)
C10H5F3N4O

>  <MolWeight> (1,652)
254.1681096

>  <Cat> (1,652)
S8276

>  <Name> (1,652)
FCCP

>  <Synonyms> (1,652)
Trifluoromethoxy carbonylcyanide phenylhydrazone

>  <Target> (1,652)
ATPase

>  <Form> (1,652)
Free Base

>  <CAS> (1,652)
370-86-5

>  <URL> (1,652)
http://www.selleckchem.com/products/fccp.html

$$$$
Sivelestat (ONO-5046).cdx
csChFnd80/03062013462D

 30 31  0  0  0  0  0  0  0  0999 V2000
    5.6000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    2.4249    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    3.8249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    1.0249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    2.4249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6000    6.0622    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    4.8497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0000    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7000    7.2746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1000    7.2746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0000    8.4871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
  3 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 18  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
M  END
>  <Mol_ID> (1,653)
3193

>  <Formula> (1,653)
C20H22N2O7S

>  <MolWeight> (1,653)
434.46288

>  <Cat> (1,653)
S8136

>  <Name> (1,653)
Sivelestat (ONO-5046)

>  <Synonyms> (1,653)
ONO5046, LY544349, EI546

>  <Target> (1,653)
Serine Protease

>  <Form> (1,653)
Free Base

>  <CAS> (1,653)
127373-66-4

>  <URL> (1,653)
http://www.selleckchem.com/products/sivelestat-ono-5046.html

$$$$
PF-8380.cdx
csChFnd80/03062013462D

 32 35  0  0  0  0  0  0  0  0999 V2000
    3.6373   16.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   14.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   14.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   14.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   16.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   16.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937   14.2674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166   15.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937   16.5326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   14.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   14.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   11.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   10.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.6166   15.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 14  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 24  1  0  0  0  0
 28 30  1  0  0  0  0
 26 31  1  0  0  0  0
  8 32  2  0  0  0  0
M  END
>  <Mol_ID> (1,654)
3195

>  <Formula> (1,654)
C22H21Cl2N3O5

>  <MolWeight> (1,654)
478.32524

>  <Cat> (1,654)
S8218

>  <Name> (1,654)
PF-8380

>  <Synonyms> (1,654)
N/A

>  <Target> (1,654)
PDE

>  <Form> (1,654)
Free Base

>  <CAS> (1,654)
1144035-53-9

>  <URL> (1,654)
http://www.selleckchem.com/products/pf-8380.html

$$$$
IC261.cdx
csChFnd80/03062013462D

 23 25  0  0  0  0  0  0  0  0999 V2000
    2.8000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    4.8497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1923    6.2085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4834    7.5779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2710    8.2779    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2306    7.3411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2327    5.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5642    5.7044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8553    7.0738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8149    8.0105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8612    7.6322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  2  9  1  0  0  0  0
  9 10  1  0  0  0  0
  5 11  1  0  0  0  0
  4 12  1  0  0  0  0
 12 13  1  0  0  0  0
 11 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 14  1  0  0  0  0
 15 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 16  1  0  0  0  0
 18 23  2  0  0  0  0
M  END
>  <Mol_ID> (1,655)
3198

>  <Formula> (1,655)
C18H17NO4

>  <MolWeight> (1,655)
311.33188

>  <Cat> (1,655)
S8237

>  <Name> (1,655)
IC261

>  <Synonyms> (1,655)
SU-5607

>  <Target> (1,655)
Casein Kinase

>  <Form> (1,655)
Free Base

>  <CAS> (1,655)
186611-52-9

>  <URL> (1,655)
http://www.selleckchem.com/products/ic261.html

$$$$
MI-136.cdx
csChFnd80/03062013462D

 33 37  0  0  0  0  0  0  0  0999 V2000
    0.0000   14.4364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   13.0364    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   12.3364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   13.0364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   14.4364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   15.1364    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564   12.6038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792   13.7364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564   14.8690    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   10.9364    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   10.2364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.8364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.1364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.8364    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   10.2364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   10.9364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9792   13.7364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6792   14.9488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0792   14.9488    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.9792   16.1613    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.3792   16.1613    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.1364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.7364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.0364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.6364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.9364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.6364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.0364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3533    2.5670    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7456    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3150    3.6996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4432    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1432    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  3 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 11  1  0  0  0  0
  8 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 14 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 27  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  3  0  0  0  0
M  END
>  <Mol_ID> (1,656)
3200

>  <Formula> (1,656)
C23H21F3N6S

>  <MolWeight> (1,656)
470.5132496

>  <Cat> (1,656)
S7815

>  <Name> (1,656)
MI-136

>  <Synonyms> (1,656)
N/A

>  <Target> (1,656)
Androgen Receptor

>  <Form> (1,656)
Free Base

>  <CAS> (1,656)
1628316-74-4

>  <URL> (1,656)
http://www.selleckchem.com/products/mi-136.html

$$$$
A-366.cdx
csChFnd80/03062013462D

 24 27  0  0  0  0  0  0  0  0999 V2000
    8.2779    3.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4904    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7028    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7028    3.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4904    4.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    4.4834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    3.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    1.6834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    1.6834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    2.2528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0343    1.9508    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.8572    3.0834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0343    4.2160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2817    4.8516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6461    6.0990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3987    5.4634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2572    3.0834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  2  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 13  1  0  0  0  0
  4 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20  5  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 20  1  0  0  0  0
 19 24  1  0  0  0  0
M  END
>  <Mol_ID> (1,657)
3202

>  <Formula> (1,657)
C19H27N3O2

>  <MolWeight> (1,657)
329.43658

>  <Cat> (1,657)
S7572

>  <Name> (1,657)
A-366

>  <Synonyms> (1,657)
N/A

>  <Target> (1,657)
Histone Methyltransferase

>  <Form> (1,657)
Free Base

>  <CAS> (1,657)
1527503-11-2

>  <URL> (1,657)
http://www.selleckchem.com/products/a-366.html

$$$$
Tyloxapol.cdx
csChFnd80/03062013462D

 65 62  0  0  0  0  0  0  0  0999 V2000
    2.4249    6.8950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.4950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.7950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.4950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.8950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.7950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.7950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.4950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.7950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.4950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.8950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.8950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.7950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    5.4950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.7950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    5.4950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    6.8950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    7.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.8950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.9950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   10.3950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2373    8.9950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    8.9950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   11.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   12.4950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   10.3950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   11.7950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    8.9950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870   10.3950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0870    8.9950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8870    8.9950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   11.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   12.4950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   10.3950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   11.7950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    8.9950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368   10.3950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7368    8.9950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9368    8.9950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244   11.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244   12.4950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119   10.3950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119   11.7950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.3950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.3950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    3.3950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.6950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.6950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.6950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.2950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.2950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    1.2950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.2950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.2950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1123    0.0000    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
    7.8023    0.0350    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
   12.6673    0.1050    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
   10.8123    3.7100    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
   14.3473    2.2750    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
  6 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 13 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
 31 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 34 37  1  0  0  0  0
 20 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 38 41  1  0  0  0  0
 39 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 42 45  1  0  0  0  0
  3 46  1  0  0  0  0
 10 47  1  0  0  0  0
 17 48  1  0  0  0  0
 46 49  1  0  0  0  0
 47 50  1  0  0  0  0
 48 51  1  0  0  0  0
 49 52  1  0  0  0  0
 50 53  1  0  0  0  0
 51 54  1  0  0  0  0
 52 55  1  0  0  0  0
 53 56  1  0  0  0  0
 54 57  1  0  0  0  0
 55 58  1  0  0  0  0
 56 59  1  0  0  0  0
 57 60  1  0  0  0  0
A   61
m
A   62
m
A   63
m
A   64
n
A   65
m=6-8;n<=5
M  END
>  <Mol_ID> (1,658)
3205

>  <Formula> (1,658)
C51H80O6R5

>  <MolWeight> (1,658)
789.1773

>  <Cat> (1,658)
S4578

>  <Name> (1,658)
Tyloxapol

>  <Synonyms> (1,658)
Triton WR1339

>  <Target> (1,658)
Others

>  <Form> (1,658)
Free Base

>  <CAS> (1,658)
25301-02-4

>  <URL> (1,658)
http://www.selleckchem.com/products/tyloxapol.html

$$$$
AMG337.cdx
csChFnd80/03062013462D

 34 38  0  0  0  0  0  0  0  0999 V2000
    1.9676   13.6423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2845   12.3051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6100   11.8698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9566   10.5514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2821   10.1161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6164    8.8203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9549    8.4097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9797    9.3635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6660   10.7280    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3276   11.1386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6421   14.0776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2733    7.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6163    6.6368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6254    7.5953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3181    8.9530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2564    6.0845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9439    5.2914    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5365    3.9459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2694    4.8560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2608    3.4944    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2599    2.0944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5911    1.6609    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4147    2.7930    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0488    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8237    3.4753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8350    2.0959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0466    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0466    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6155    4.1728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4595    5.5448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0885    5.8365    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3878    4.6246    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3239    3.5836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.4813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15  8  1  0  0  0  0
 12 16  2  0  0  0  0
 13 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  6  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 18  2  0  0  0  0
 20 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 21  1  0  0  0  0
 27 28  1  0  0  0  0
 25 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 29  2  0  0  0  0
 32 34  1  0  0  0  0
M  END
>  <Mol_ID> (1,659)
3209

>  <Formula> (1,659)
C23H22FN7O3

>  <MolWeight> (1,659)
463.4642832

>  <Cat> (1,659)
S8167

>  <Name> (1,659)
AMG 337

>  <Synonyms> (1,659)
N/A

>  <Target> (1,659)
c-Met

>  <Form> (1,659)
Free Base

>  <CAS> (1,659)
1173699-31-4

>  <URL> (1,659)
http://www.selleckchem.com/products/amg-337.html

$$$$
SKF96365.cdx
csChFnd80/03062013462D

 28 29  0  0  0  0  0  0  0  0999 V2000
    1.1326    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3451    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5575    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5575    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3451    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3451    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5575    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3451    6.3000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.1326    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5575    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7699    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326    8.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9824    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1948    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4072    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6197    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8321    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8321    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6197    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4072    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0445    9.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2570    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2652    9.2229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8326   10.5544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4326   10.5544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.2229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1913    9.2820    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 10 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 13 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 13  1  0  0  0  0
M  END
>  <Mol_ID> (1,660)
3211

>  <Formula> (1,660)
C22H27ClN2O3

>  <MolWeight> (1,660)
402.91438

>  <Cat> (1,660)
S7999

>  <Name> (1,660)
SKF96365

>  <Synonyms> (1,660)
N/A

>  <Target> (1,660)
Calcium Channel

>  <Form> (1,660)
Hydrochloride

>  <CAS> (1,660)
130495-35-1

>  <URL> (1,660)
http://www.selleckchem.com/products/skf96365.html

$$$$
NQDI-1.cdx
csChFnd80/03062013462D

 24 27  0  0  0  0  0  0  0  0999 V2000
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  2  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  5  1  0  0  0  0
  6 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 15  1  0  0  0  0
 17 18  2  0  0  0  0
  3 19  2  0  0  0  0
 15 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (1,661)
3216

>  <Formula> (1,661)
C19H13NO4

>  <MolWeight> (1,661)
319.31082

>  <Cat> (1,661)
S8289

>  <Name> (1,661)
NQDI-1

>  <Synonyms> (1,661)
N/A

>  <Target> (1,661)
Caspase

>  <Form> (1,661)
Free Base

>  <CAS> (1,661)
175026-96-7

>  <URL> (1,661)
http://www.selleckchem.com/products/nqdi-1.html

$$$$
S4582 Eflornithine  hydrochloride  hydrate.cdx
csChFnd80/03062013462D

 14 11  0  0  0  0  0  0  0  0999 V2000
    4.8497    4.2794    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6373    4.9794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1497    3.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5497    5.4918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5794    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.8545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7497    3.0670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9497    5.4918    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.7043    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2794    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0256    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6923    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (1,662)
3220

>  <Formula> (1,662)
C6H15ClF2N2O3

>  <MolWeight> (1,662)
236.6447064

>  <Cat> (1,662)
S4582

>  <Name> (1,662)
Eflornithine hydrochloride hydrate

>  <Synonyms> (1,662)
Difluoromethylornithine hydrochloride hydrate

>  <Target> (1,662)
Decarboxylase

>  <Form> (1,662)
hydrochloride hydrate

>  <CAS> (1,662)
96020-91-6

>  <URL> (1,662)
http://www.selleckchem.com/products/eflornithine-hydrochloride-hydrate.html

$$$$
S4605 Folic acid.cdx
csChFnd80/03062013462D

 32 34  0  0  0  0  0  0  0  0999 V2000
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    8.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    9.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4871   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    9.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119   11.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   11.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 10  2  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 24 22  1  1  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  2  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
M  END
>  <Mol_ID> (1,663)
3221

>  <Formula> (1,663)
C19H19N7O6

>  <MolWeight> (1,663)
441.39746

>  <Cat> (1,663)
S4605

>  <Name> (1,663)
Folic acid

>  <Synonyms> (1,663)
Folacin, Vitamin B9, Vitamin M, Pteroylglutamic acid, Folate

>  <Target> (1,663)
Vitamin

>  <Form> (1,663)
Free Base

>  <CAS> (1,663)
59-30-3

>  <URL> (1,663)
http://www.selleckchem.com/products/folic-acid.html

$$$$
Kobe0065.cdx
csChFnd80/03062013462D

 29 30  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.9000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    8.4870    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   13.3368    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.7000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   14.5492    4.2000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    6.3000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    5.6000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 19 20  1  0  0  0  0
 17 23  1  0  0  0  0
 15 24  1  0  0  0  0
 23 27  1  0  0  0  0
 23 28  1  0  0  0  0
 23 29  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
M  END
>  <Mol_ID> (1,664)
3222

>  <Formula> (1,664)
C15H11ClF3N5O4S

>  <MolWeight> (1,664)
449.7921496

>  <Cat> (1,664)
S8303

>  <Name> (1,664)
Kobe0065

>  <Synonyms> (1,664)
N/A

>  <Target> (1,664)
Rho

>  <Form> (1,664)
Free Base

>  <CAS> (1,664)
436133-68-5

>  <URL> (1,664)
http://www.selleckchem.com/products/kobe0065.html

$$$$
MK-886 (L-663,536).cdx
csChFnd80/03062013462D

 32 34  0  0  0  0  0  0  0  0999 V2000
    2.4249    7.3257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.9257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.2257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.9257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.3257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.0257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1812    5.4931    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    6.6257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1812    7.7583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.0257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.3257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.4257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6138    9.0898    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.4041    6.6257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1041    7.8381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5041    7.8381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2041    9.0506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7518    8.2005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2869    9.2262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2041    6.6257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6138    4.1616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6771    3.1212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3077    3.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3709    2.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8035    1.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1729    0.7493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1097    1.7897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8667    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.6771   10.1302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1097   11.4617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3077    9.8391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7403   11.1706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  1 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
  9 13  1  0  0  0  0
  8 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
  7 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 22  1  0  0  0  0
 25 28  1  0  0  0  0
 13 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
M  END
>  <Mol_ID> (1,665)
3223

>  <Formula> (1,665)
C27H34ClNO2S

>  <MolWeight> (1,665)
472.08236

>  <Cat> (1,665)
S8236

>  <Name> (1,665)
MK-886 (L-663,536)

>  <Synonyms> (1,665)
L-663536

>  <Target> (1,665)
Lipoxygenase

>  <Form> (1,665)
Free Base

>  <CAS> (1,665)
118414-82-7

>  <URL> (1,665)
http://www.selleckchem.com/products/mk-886-l-663-536.html

$$$$
Olmutinib (HM61713, BI 1482694).cdx
csChFnd80/03062013462D

 35 39  0  0  0  0  0  0  0  0999 V2000
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4558    4.4674    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.2787    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4558    6.7326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 13  1  0  0  0  0
 11 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 19  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 26 29  2  0  0  0  0
  7 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34  7  1  0  0  0  0
 32 35  1  0  0  0  0
M  END
>  <Mol_ID> (1,666)
3224

>  <Formula> (1,666)
C26H26N6O2S

>  <MolWeight> (1,666)
486.58864

>  <Cat> (1,666)
S8294

>  <Name> (1,666)
Olmutinib (HM61713, BI 1482694)

>  <Synonyms> (1,666)
BI 1482694, HM61713, HM71224

>  <Target> (1,666)
EGFR

>  <Form> (1,666)
Free Base

>  <CAS> (1,666)
1353550-13-6

>  <URL> (1,666)
http://www.selleckchem.com/products/olmutinib-hm61713-bi-1482694.html

$$$$
IQ-1.cdx
csChFnd80/03062013462D

 27 29  0  0  0  0  0  0  0  0999 V2000
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 11  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 18  1  0  0  0  0
 15 23  1  0  0  0  0
 15 24  1  0  0  0  0
  2 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
M  END
>  <Mol_ID> (1,667)
3228

>  <Formula> (1,667)
C21H22N4O2

>  <MolWeight> (1,667)
362.42498

>  <Cat> (1,667)
S8248

>  <Name> (1,667)
IQ-1

>  <Synonyms> (1,667)
N/A

>  <Target> (1,667)
Wnt/beta-catenin

>  <Form> (1,667)
Free Base

>  <CAS> (1,667)
331001-62-8

>  <URL> (1,667)
http://www.selleckchem.com/products/iq-1.html

$$$$
5-Iodotubercidin.cdx
csChFnd80/03062013462D

 20 22  0  0  0  0  0  0  0  0999 V2000
    1.2566    6.3643    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2566    4.9643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4686    4.2618    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6831    4.9643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6831    6.3643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4686    7.0642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0137    4.5314    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8375    5.6642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0137    6.7971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4686    8.4642    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9442    0.9250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2989    0.9250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0137    1.7463    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1190    2.4487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2145    1.7463    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2989    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9442    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2145    2.8692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4444    8.1241    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
 11 12  1  1  0  0  0
 13 12  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 11  1  1  0  0  0
 12 16  1  0  0  0  0
 11 17  1  0  0  0  0
 15 18  1  0  0  0  0
  7 13  1  0  0  0  0
 18 19  1  0  0  0  0
  9 20  1  0  0  0  0
M  CFW  11 BOND_GSTEREO 5
M  END
>  <Mol_ID> (1,668)
3229

>  <Formula> (1,668)
C11H13IN4O4

>  <MolWeight> (1,668)
392.14979

>  <Cat> (1,668)
S8314

>  <Name> (1,668)
5-Iodotubercidin

>  <Synonyms> (1,668)
NSC 113939, 5-ITu

>  <Target> (1,668)
Adenosine Receptor

>  <Form> (1,668)
Free Base

>  <CAS> (1,668)
24386-93-4

>  <URL> (1,668)
http://www.selleckchem.com/products/5-iodotubercidin.html

$$$$
S4675 Tiagabine.cdx
csChFnd80/03062013462D

 25 27  0  0  0  0  0  0  0  0999 V2000
    3.4345    4.1842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6469    4.8842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2220    4.8842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4345    2.7842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7912    6.2521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9489    4.3051    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0859    6.2481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9370    4.3040    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.6469    2.0842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1567    6.5608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7449    7.1824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8722    5.3574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6998    6.5568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1332    7.1772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.3442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8551    2.7818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0634    2.0842    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3031    2.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0636    0.7157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5532    2.0004    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2668    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4882    0.6842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7931    2.6400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0013    1.9425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7931    4.0352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  1  2  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
 10 12  2  0  0  0  0
 13 15  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  6  0  0  0
 21 22  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
M  END
>  <Mol_ID> (1,669)
3231

>  <Formula> (1,669)
C20H25NO2S2

>  <MolWeight> (1,669)
375.548

>  <Cat> (1,669)
S4675

>  <Name> (1,669)
Tiagabine

>  <Synonyms> (1,669)
Gabitril, NO050328, NO328, TGB

>  <Target> (1,669)
GABA Receptor

>  <Form> (1,669)
Free Base

>  <CAS> (1,669)
115103-54-3

>  <URL> (1,669)
http://www.selleckchem.com/products/tiagabine.html

$$$$
S4695 D panthenol.cdx
csChFnd80/03062013462D

 14 13  0  0  0  0  0  0  0  0999 V2000
    3.3124    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3124    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7373    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8876    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5870    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  5 10  1  0  0  0  0
  7 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
>  <Mol_ID> (1,670)
3235

>  <Formula> (1,670)
C9H19NO4

>  <MolWeight> (1,670)
205.25146

>  <Cat> (1,670)
S4695

>  <Name> (1,670)
D panthenol

>  <Synonyms> (1,670)
Dexpanthenol, D-Panthenol, Pantothenol, Ilopan, D-Pantothenyl alcohol

>  <Target> (1,670)
Vitamin

>  <Form> (1,670)
Free Base

>  <CAS> (1,670)
81-13-0

>  <URL> (1,670)
http://www.selleckchem.com/products/d-panthenol.html

$$$$
S4690 Vitamin E.cdx
csChFnd80/03062013462D

 31 32  0  0  0  0  0  0  0  0999 V2000
    3.6403    2.1021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6379    3.5021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8540    1.4042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4303    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8491    4.2042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4230    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0658    2.1073    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2161    2.0968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4303    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0628    3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.4968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4230    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2782    1.4073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0036    1.3968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4916    2.1079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6854    1.4186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9256    2.1347    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1058    1.4533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9256    3.5716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3525    2.1731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5292    1.4937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7776    2.2144    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.9535    1.5355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7776    3.6562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2022    2.2565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3779    1.5777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6268    2.2987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8024    1.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6268    3.7408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0592    3.1007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 10  1  0  0  0  0
  8 14  1  0  0  0  0
  8 11  2  0  0  0  0
 11 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  6  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  6  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
  7 31  1  1  0  0  0
M  END
>  <Mol_ID> (1,671)
3237

>  <Formula> (1,671)
C29H50O2

>  <MolWeight> (1,671)
430.7061

>  <Cat> (1,671)
S4686

>  <Name> (1,671)
Vitamin E

>  <Synonyms> (1,671)
	Alpha-Tocopherol, D-alpha-Tocopherol, 5,7,8-Trimethyltocol|(+)-alpha-Tocopherol

>  <Target> (1,671)
COX,VEGFR

>  <Form> (1,671)
Free Base

>  <CAS> (1,671)
21590

>  <URL> (1,671)
http://www.selleckchem.com/products/vitamin-e.html

$$$$
CCF642.cdx
csChFnd80/03062013462D

 24 26  0  0  0  0  0  0  0  0999 V2000
    2.8000    1.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    1.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    2.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    3.6765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    3.6765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.4641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    2.4641    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1229    1.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4544    1.7641    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.4544    3.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1229    3.5967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6903    4.9282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6903    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.5870    3.9870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8660    3.4176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1570    2.0482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5494    1.9018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1188    3.1808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0784    4.1176    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.4882    3.4719    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   14.8506    4.8242    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4782    2.4819    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  8  1  0  0  0  0
 12 13  2  0  0  0  0
  9 14  2  0  0  0  0
 11 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 16  1  0  0  0  0
 19 21  1  0  0  0  0
  7 24  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
M  END
>  <Mol_ID> (1,672)
3239

>  <Formula> (1,672)
C15H10N2O4S3

>  <MolWeight> (1,672)
378.4459

>  <Cat> (1,672)
S8281

>  <Name> (1,672)
CCF642

>  <Synonyms> (1,672)
AC1LYELL

>  <Target> (1,672)
Thioredoxin

>  <Form> (1,672)
Free Base

>  <CAS> (1,672)
346640-08-2

>  <URL> (1,672)
http://www.selleckchem.com/products/ccf642.html

$$$$
MK-4827(Niraparib) tosylate.cdx
csChFnd80/03062013462D

 35 38  0  0  0  0  0  0  0  0999 V2000
    0.0000    7.8703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.4703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.7703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.4703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.8703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.5703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    6.0377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    7.1703    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    8.3030    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.9655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042   10.6631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207   10.6631    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9744    7.1703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6744    5.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0744    5.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7744    7.1703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0744    8.3828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6744    8.3828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1695    7.1703    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8695    5.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2695    5.9579    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9695    7.1703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2695    8.3828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8695    8.3828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1470    0.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3552    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5676    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7801    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7801    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5676    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3552    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9883    2.7976    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.6859    1.5893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2907    4.0058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1965    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  5  2  0  0  0  0
  6 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  8 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 19 16  1  6  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 19  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 26  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
 32 35  2  0  0  0  0
M  END
>  <Mol_ID> (1,673)
3243

>  <Formula> (1,673)
C26H28N4O4S

>  <MolWeight> (1,673)
492.58992

>  <Cat> (1,673)
S7625

>  <Name> (1,673)
MK-4827(Niraparib) tosylate

>  <Synonyms> (1,673)
Niraparib tosylate, MK 4827 tosylate

>  <Target> (1,673)
PARP

>  <Form> (1,673)
4-?methylbenzen

>  <CAS> (1,673)
1038915-73-9

>  <URL> (1,673)
http://www.selleckchem.com/products/mk-4827-niraparib-tosylate.html

$$$$
ITSA-1 (ITSA1).cdx
csChFnd80/03062013462D

 19 21  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.0777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.9777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.6777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.0777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.7777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    3.2451    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    4.3777    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    5.5104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1890    1.9136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5584    1.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2522    0.8732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9910    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3604    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2972    1.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8646    2.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4952    2.6630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0625    3.9944    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.6666    0.7493    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 11  1  0  0  0  0
 17 18  1  0  0  0  0
 15 19  1  0  0  0  0
M  END
>  <Mol_ID> (1,674)
3245

>  <Formula> (1,674)
C13H7Cl2N3O

>  <MolWeight> (1,674)
292.12018

>  <Cat> (1,674)
S8323

>  <Name> (1,674)
ITSA-1 (ITSA1)

>  <Synonyms> (1,674)
N/A

>  <Target> (1,674)
HDAC

>  <Form> (1,674)
Free Base

>  <CAS> (1,674)
200626-61-5

>  <URL> (1,674)
http://www.selleckchem.com/products/itsa-1-itsa1.html

$$$$
LY3023414.cdx
csChFnd80/03062013462D

 30 33  0  0  0  0  0  0  0  0999 V2000
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9523    3.0368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3829    4.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9906    4.1694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3217    2.7457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0829    5.5282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0538    5.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4864    6.5413    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5496    7.5817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8558    6.8324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1802    7.2906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 20  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  2  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  1  0  0  0
 28 30  1  0  0  0  0
M  END
>  <Mol_ID> (1,675)
3247

>  <Formula> (1,675)
C23H26N4O3

>  <MolWeight> (1,675)
406.47754

>  <Cat> (1,675)
S8322

>  <Name> (1,675)
LY3023414

>  <Synonyms> (1,675)
GTPL8918

>  <Target> (1,675)
Akt

>  <Form> (1,675)
Free Base

>  <CAS> (1,675)
1386874-06-1

>  <URL> (1,675)
http://www.selleckchem.com/products/ly3023414.html

$$$$
Fatostatin.cdx
csChFnd80/03062013462D

 22 23  0  0  0  0  0  0  0  0999 V2000
    0.7000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8497    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0229    3.7171    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.3544    4.1497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3544    5.5497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0229    5.9824    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4870    6.3726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7660    5.8032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8986    6.6261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7522    8.0184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4733    8.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3407    7.7650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8849    8.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5007    1.3069    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  3 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 10  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 18 21  1  0  0  0  0
M  END
>  <Mol_ID> (1,676)
3249

>  <Formula> (1,676)
C18H19BrN2S

>  <MolWeight> (1,676)
375.32586

>  <Cat> (1,676)
S8284

>  <Name> (1,676)
Fatostatin

>  <Synonyms> (1,676)
Fatostatin A

>  <Target> (1,676)
Others

>  <Form> (1,676)
hydrobromide

>  <CAS> (1,676)
298197-04-3

>  <URL> (1,676)
http://www.selleckchem.com/products/fatostatin.html

$$$$
Selonsertib (GS-4997).cdx
csChFnd80/03062013462D

 33 37  0  0  0  0  0  0  0  0999 V2000
    6.0995    3.6985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0995    2.2985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3119    1.5985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5243    2.2985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5243    3.6985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3119    4.3985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8870    4.3985    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7368    4.3985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8870    1.5985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7368    1.5985    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.9492    3.6985    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7368    5.7985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1617    4.3985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3741    3.6985    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5865    4.3985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5865    5.7985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3741    6.4985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1617    5.7985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7990    3.6985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9453    2.3062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.3147    2.0151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0147    3.2275    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.0779    4.2680    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7407    5.7909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3713    6.0819    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6713    4.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6081    3.8291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2790    4.7232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9049    1.3694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5734    1.8020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1960    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.2926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1463    3.9003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  5  8  1  0  0  0  0
  2  9  1  0  0  0  0
  4 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 15 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 19  2  0  0  0  0
  7 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27  7  1  0  0  0  0
 26 28  1  0  0  0  0
 20 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 28 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 28  1  0  0  0  0
M  END
>  <Mol_ID> (1,677)
3250

>  <Formula> (1,677)
C24H24FN7O

>  <MolWeight> (1,677)
445.4920632

>  <Cat> (1,677)
S8292

>  <Name> (1,677)
Selonsertib (GS-4997)

>  <Synonyms> (1,677)
N/A

>  <Target> (1,677)
Caspase

>  <Form> (1,677)
Free Base

>  <CAS> (1,677)
1448428-04-3

>  <URL> (1,677)
http://www.selleckchem.com/products/selonsertib-gs-4997.html

$$$$
S4706 Eugenol.cdx
csChFnd80/03062013462D

 12 12  0  0  0  0  0  0  0  0999 V2000
    6.0462    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8285    1.3992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0422    3.4874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2587    1.3998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6382    2.0873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8312    4.1834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2546    4.1874    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2587    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6334    3.4880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4258    1.3873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2140    2.0869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  9  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
M  END
>  <Mol_ID> (1,678)
3251

>  <Formula> (1,678)
C10H12O2

>  <MolWeight> (1,678)
164.20108

>  <Cat> (1,678)
S4706

>  <Name> (1,678)
Eugenol

>  <Synonyms> (1,678)
4-Allyl-2-methoxyphenol, 4-Allylguaiacol, Eugenic acid, Allylguaiacol

>  <Target> (1,678)
Others

>  <Form> (1,678)
Free Base

>  <CAS> (1,678)
97-53-0

>  <URL> (1,678)
http://www.selleckchem.com/products/eugenol.html

$$$$
ÐÂ½¨ CS ChemDraw Drawing.cdx
csChFnd80/03062013462D

 32 35  0  0  0  0  0  0  0  0999 V2000
    9.6999    5.1071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6999    6.5146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4875    7.2146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2796    6.5172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2796    5.1282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4858    4.4318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9081    4.4096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0548    4.4210    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0538    3.0077    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4188    2.7043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1209    3.9204    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.1910    4.9675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9863    1.4286    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.3779    1.2796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2027    2.4102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9446    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8364    5.1245    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.1388    3.9162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5383    6.3402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6244    5.8242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3925    5.1130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1776    5.8143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1776    7.2245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4027    7.9318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6304    7.2231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4027    9.3199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6325   10.0299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8594    9.3216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8594    7.9036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2015   10.0134    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2015   11.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.3197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  7  2  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
  8 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 20  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 25  1  0  0  0  0
 26 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
M  END
>  <Mol_ID> (1,679)
3253

>  <Formula> (1,679)
C23H22N4O3S2

>  <MolWeight> (1,679)
466.57578

>  <Cat> (1,679)
S8299

>  <Name> (1,679)
HA15

>  <Synonyms> (1,679)
N/A

>  <Target> (1,679)
Others

>  <Form> (1,679)
Free Base

>  <CAS> (1,679)
1609402-14-3

>  <URL> (1,679)
http://www.selleckchem.com/products/ha15.html

$$$$
Epoxomicin.cdx
csChFnd80/03062013462D

 39 39  0  0  0  0  0  0  0  0999 V2000
    9.6995    2.9127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4028    3.2566    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.2127    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7899    0.8180    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5211    0.2263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9367    0.0150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.3127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.2127    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.1608    2.7855    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.0607    3.8580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5818    5.1736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2031    5.4167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7524    1.5167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9494    0.3699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2691    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1471    1.3947    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.4159    0.8030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5094    2.7470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4817    6.2460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.9127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.9127    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.2127    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622    0.8127    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2746    0.1127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.8127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.1127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.3127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.2127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.3127    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.9127    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    2.2127    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    0.8127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.1127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.9127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.8127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.0127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.0127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.4127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.3127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  1  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  6  0  0  0
  1  7  2  0  0  0  0
  1  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  6  0  0  0
 16 13  1  1  0  0  0
  9 13  1  0  0  0  0
 11 19  1  0  0  0  0
  9  2  1  1  0  0  0
 22 21  1  6  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 23 26  1  6  0  0  0
 20 27  2  0  0  0  0
 29 30  1  0  0  0  0
 30 28  1  6  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 31 34  1  6  0  0  0
 28 35  2  0  0  0  0
 21 28  1  0  0  0  0
 29 36  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 29 37  1  0  0  0  0
  8 20  1  0  0  0  0
M  END
>  <Mol_ID> (1,680)
3254

>  <Formula> (1,680)
C28H50N4O7

>  <MolWeight> (1,680)
554.7192

>  <Cat> (1,680)
S7038

>  <Name> (1,680)
Epoxomicin (BU-4061T)

>  <Synonyms> (1,680)
N/A

>  <Target> (1,680)
Proteasome

>  <Form> (1,680)
Free Base

>  <CAS> (1,680)
134381-21-8

>  <URL> (1,680)
http://www.selleckchem.com/products/epoxomicin-bu-4061t.html

$$$$

csChFnd80/03062013462D

  1  0  0  0  0  0  0  0  0  0999 V2000
   37.5250  -34.7750    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
A    1
No structure
M  END
>  <Mol_ID> (1,681)
3255

>  <Formula> (1,681)
R

>  <Cat> (1,681)
S7377

>  <Name> (1,681)
Aprotinin

>  <Synonyms> (1,681)
N/A

>  <Target> (1,681)
Serine Protease

>  <CAS> (1,681)
9087-70-1

>  <URL> (1,681)
http://www.selleckchem.com/products/aprotinin.html

$$$$
PRIMA-1.cdx
csChFnd80/03062013462D

 13 14  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    1.5876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8647    1.2252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  3  1  0  0  0  0
  5  9  2  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
 10 13  1  0  0  0  0
M  END
>  <Mol_ID> (1,682)
3258

>  <Formula> (1,682)
C9H15NO3

>  <MolWeight> (1,682)
185.2203

>  <Cat> (1,682)
S7723

>  <Name> (1,682)
PRIMA-1

>  <Synonyms> (1,682)
2,2-Bis(hydroxymethyl)-3-quinuclidinone

>  <Target> (1,682)
p53

>  <Form> (1,682)
Free Base

>  <CAS> (1,682)
5608-24-2

>  <URL> (1,682)
http://www.selleckchem.com/products/prima-1.html

$$$$
ÐÂ½¨ CS ChemDraw Drawing.cdx
csChFnd80/03062013462D

 33 36  0  0  0  0  0  0  0  0999 V2000
    3.3058    3.3058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3058    1.9058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5182    1.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7307    1.9058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7307    3.3058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5182    4.0058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9431    1.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1555    1.9058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1555    3.3058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9431    4.0058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0976    1.2082    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.3638    4.0034    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5720    3.3058    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7802    4.0034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9927    3.3034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2051    4.0034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2051    5.4034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9927    6.1034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7802    5.4034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4175    6.1034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4175    7.5034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2051    8.2034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9927    7.5034    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5720    6.1009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4133    3.3058    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    2.4165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4165    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
    0.8893    0.5107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7951    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1109    4.5140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7157    2.0976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4157    0.8851    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
   16.6215    2.6082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  2 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 18  1  0  0  0  0
 19 24  1  0  0  0  0
 16 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 28  2  0  0  0  0
 11 29  2  0  0  0  0
 25 30  2  0  0  0  0
 25 31  1  0  0  0  0
 25 33  2  0  0  0  0
 26 27  1  0  0  0  0
 31 32  1  0  0  0  0
M  END
>  <Mol_ID> (1,683)
3262

>  <Formula> (1,683)
C19H11N3Na2O7S2

>  <MolWeight> (1,683)
503.41608

>  <Cat> (1,683)
S8182

>  <Name> (1,683)
NSC87877

>  <Synonyms> (1,683)
N/A

>  <Target> (1,683)
Others

>  <Form> (1,683)
sodium salt

>  <CAS> (1,683)
56932-43-5

>  <URL> (1,683)
http://www.selleckchem.com/products/nsc87877.html

$$$$
Melphalan.cdx
csChFnd80/03062013462D

 19 19  0  0  0  0  0  0  0  0999 V2000
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.7000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9119    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  8 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
  4 14  1  0  0  0  0
 15 14  1  6  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  2  0  0  0  0
M  END
>  <Mol_ID> (1,684)
3263

>  <Formula> (1,684)
C13H18Cl2N2O2

>  <MolWeight> (1,684)
305.20022

>  <Cat> (1,684)
S8266

>  <Name> (1,684)
Melphalan

>  <Synonyms> (1,684)
Alkeran, Sarcolysin, L-PAM

>  <Target> (1,684)
Others

>  <Form> (1,684)
Free Base

>  <CAS> (1,684)
148-82-3

>  <URL> (1,684)
http://www.selleckchem.com/products/melphalan.html

$$$$
MK-4101.cdx
csChFnd80/03062013462D

 35 40  0  0  0  0  0  0  0  0999 V2000
   11.0386    5.1185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3700    4.6859    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1929    5.8185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3700    6.9511    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0386    6.5185    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5881    5.8185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8012    3.3590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9099    4.2985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2881    4.6061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6881    4.6061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3881    5.8185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6881    7.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2881    7.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5905    8.2392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7987    8.9367    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.3823    7.5416    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.8929    9.4474    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.6309    4.8679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4983    4.0450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6446    2.6527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9236    2.0832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0562    2.9061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0772    3.9841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2514    3.2217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5159    1.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1845    2.2652    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3616    1.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1845    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5159    0.4326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9664    1.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9765    2.1226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9865    1.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9765    0.1427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1191    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.1461    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  1  2  0  0  0  0
  3  6  1  0  0  0  0
  2  7  1  0  0  0  0
  1  8  1  0  0  0  0
  6  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  6  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
  8 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22  8  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24  8  1  0  0  0  0
 20 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 25  2  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 30  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
M  END
>  <Mol_ID> (1,685)
3265

>  <Formula> (1,685)
C24H24F5N5O

>  <MolWeight> (1,685)
493.472276

>  <Cat> (1,685)
S8200

>  <Name> (1,685)
MK-4101

>  <Synonyms> (1,685)
N/A

>  <Target> (1,685)
Hedgehog/Smoothened

>  <Form> (1,685)
Free Base

>  <CAS> (1,685)
935273-79-3

>  <URL> (1,685)
http://www.selleckchem.com/products/mk-4101.html

$$$$
VO-Ohpic.cdx
csChFnd80/03062013462D

 27 27  0  0  0  0  0  0  0  0999 V2000
    4.4584    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4584    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6709    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8833    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8833    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6709    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0957    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3082    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0957    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3082    3.5000    0.0000 V   0  0  0  0  0  0  0  0  0  0  0  0
    8.0957    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0957    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3082    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5206    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7330    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7330    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9455    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1579    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1579    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9455    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5206    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9455    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4440    5.4379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5206    2.8000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7222   22.4547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   22.4547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8611   12.7324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  1  0  0  0  0
  4 11  1  0  0  0  0
 11 10  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 10 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 16  1  0  0  0  0
 14 21  2  0  0  0  0
 17 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
M  END
>  <Mol_ID> (1,686)
3266

>  <Formula> (1,686)
C12H15N2O11V

>  <MolWeight> (1,686)
414.1958

>  <Cat> (1,686)
S8174

>  <Name> (1,686)
VO-Ohpic trihydrate

>  <Synonyms> (1,686)
N/A

>  <Target> (1,686)
Others

>  <Form> (1,686)
trihydrate

>  <CAS> (1,686)
476310-60-8

>  <URL> (1,686)
http://www.selleckchem.com/products/vo-ohpic.html

$$$$
S4712 Diethylmaleate.cdx
csChFnd80/03062013462D

 12 11  0  0  0  0  0  0  0  0999 V2000
    6.3000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (1,687)
3269

>  <Formula> (1,687)
C8H12O4

>  <MolWeight> (1,687)
172.17848

>  <Cat> (1,687)
S4712

>  <Name> (1,687)
Diethylmaleate

>  <Target> (1,687)
Others

>  <Form> (1,687)
Free Base

>  <CAS> (1,687)
141-05-9

>  <URL> (1,687)
http://www.selleckchem.com/products/diethylmaleate.html

$$$$
BI-9564.cdx
csChFnd80/03062013462D

 26 28  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  4  1  0  0  0  0
  7 11  2  0  0  0  0
  8 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 16 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 15 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
>  <Mol_ID> (1,688)
3270

>  <Formula> (1,688)
C20H23N3O3

>  <MolWeight> (1,688)
353.41492

>  <Cat> (1,688)
S8113

>  <Name> (1,688)
BI-9564

>  <Synonyms> (1,688)
N/A

>  <Target> (1,688)
Epigenetic Reader Domain

>  <Form> (1,688)
Free Base

>  <CAS> (1,688)
1883429-22-8

>  <URL> (1,688)
http://www.selleckchem.com/products/bi-9564.html

$$$$
EAI045.cdx
csChFnd80/03062013462D

 27 30  0  0  0  0  0  0  0  0999 V2000
    4.6406    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    4.2000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.4282    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3445    4.3306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2812    5.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5812    6.5834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2118    6.2923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    6.2923    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    6.5834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    4.3306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6355    2.9612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6812    5.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3812    6.5834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6812    7.7958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2812    7.7958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  1  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  2  0  0  0  0
 11 13  1  0  0  0  0
 10 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 10  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 13  2  0  0  0  0
 14 22  2  0  0  0  0
 15 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 16  1  0  0  0  0
  4 27  1  0  0  0  0
M  END
>  <Mol_ID> (1,689)
3271

>  <Formula> (1,689)
C19H14FN3O3S

>  <MolWeight> (1,689)
383.3961632

>  <Cat> (1,689)
S8242

>  <Name> (1,689)
EAI045

>  <Synonyms> (1,689)
N/A

>  <Target> (1,689)
EGFR

>  <Form> (1,689)
Free Base

>  <CAS> (1,689)
1942114-09-1

>  <URL> (1,689)
http://www.selleckchem.com/products/eai045.html

$$$$
ATI-2341.cdx
csChFnd80/03062013462D

158159  0  0  0  0  0  0  0  0999 V2000
    3.6351   10.5014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   58.2483   28.2370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.8479   31.6315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.5412   34.6778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.4671   35.5782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.8543   35.1595    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   35.0994   36.5364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.9297   34.2583    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   36.4126   37.0181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.4880   36.1170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.6577   38.3950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.9708   38.8768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.0449   37.9764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.7998   36.5995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.3580   38.4581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.7451   31.4362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0880   35.9922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.8205   30.5350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.9924   32.8137    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   28.7629   35.5084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.9170   33.7149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.1540   35.0965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.3212   37.3670    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   33.3034   33.2949    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.8751   29.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7997   29.9963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.1869   29.5776    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   30.4341   30.9551    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   36.0426   27.8463    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   34.9665   28.7462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.2622   28.6764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.6541   28.2658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.5801   29.1662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0798   25.8549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.1585   24.9626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.3249   27.2318    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   28.6381   27.7135    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.5797   32.6855    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.6584   31.7932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2495   28.1330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4214   30.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4887   29.5151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8477   11.2011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0593   10.5016    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8482   12.6024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2727   11.2026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0596    9.1016    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2724   12.6026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0608   13.3022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4857   13.3037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2129    6.3060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2712    8.4021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2133    4.9060    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4838    9.1018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4216    6.9990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2708    7.0007    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    7.0063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4837    6.3004    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6332    6.2995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0574    6.2997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8458    6.9992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4833    4.8991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2707    4.1994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6948    4.1996    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6952    2.7996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9082    4.9006    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9068    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9110    0.7068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1194    2.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3323    2.0995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3326    0.6995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1239    0.0065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5442    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9087    6.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6971    7.0015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1213    7.0017    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1217    8.4031    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1833    6.3032    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9718    7.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3329    6.3022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7592    6.3030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5462    7.0033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1232   11.2036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3343    9.1028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9098   10.5026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3348   10.5041    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5459    8.4033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9101    9.1026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6479   10.9859    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6969   11.2029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1981   12.8492    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.8849   12.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8177   13.2639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2721   11.9487    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.4432   14.2261    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.0343   10.5658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5853   12.4305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7564   14.7078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8304   13.8074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0022   16.0860    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.3133   16.5672    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.0933   19.2565    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   16.9222   16.9791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1592   18.3607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3310   20.6394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5524   17.9493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8642   18.4318    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.4804   18.8378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.1093   19.8088    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.9396   17.5307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2520   18.0110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.9169   27.1117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4225   20.2905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5998   26.6232    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.4978   19.3893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9923   26.2105    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.6574   21.6499    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.1581   28.4819    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.9753   22.1397    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.7539   24.8297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5834   22.5503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8212   23.9332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2084   23.5145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5208   23.9949    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   23.1344   24.4149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.5995   23.1026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7666   25.3731    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.3625   21.7210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0506   21.2385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4378   20.8198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.6906   32.8762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.3795   32.3950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   38.0838   32.4648    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   36.7706   31.9831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.1484   31.5698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.9025   30.1916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   40.4615   32.0516    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   41.5369   31.1504    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   42.2568   35.2918    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   40.6985   33.4331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.0117   33.9149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.5699   35.7735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.9280   30.7384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.0857   33.0145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   45.2411   31.2202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   46.3071   30.3244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   47.6283   30.8015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   48.6943   29.9057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   50.0155   30.3828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   51.0828   29.4863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   52.4019   29.9628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   53.4739   29.0743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   54.7951   29.5514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   55.8611   28.6557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   57.1823   29.1327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   59.5687   28.7127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   60.6415   27.8256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5504   13.2115    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  2  0  0  0  0
  6  4  1  0  0  0  0
  7  6  1  0  0  0  0
  6  8  1  6  0  0  0
  9  7  1  0  0  0  0
 10  9  2  0  0  0  0
 11  9  1  0  0  0  0
 14 10  1  0  0  0  0
 12 11  2  0  0  0  0
 13 12  1  0  0  0  0
 14 13  2  0  0  0  0
 15 13  1  0  0  0  0
 18 16  2  0  0  0  0
 19 16  1  0  0  0  0
 22 17  1  0  0  0  0
 20 17  2  0  0  0  0
 23 17  1  0  0  0  0
 19 21  1  6  0  0  0
 24 19  1  0  0  0  0
 22 21  1  0  0  0  0
 26 25  2  0  0  0  0
 27 25  1  0  0  0  0
 28 27  1  0  0  0  0
 27 31  1  1  0  0  0
 30 29  1  0  0  0  0
 32 30  1  0  0  0  0
 33 31  1  0  0  0  0
 33 32  1  0  0  0  0
 35 34  2  0  0  0  0
 36 34  1  0  0  0  0
 37 36  1  0  0  0  0
 36 40  1  6  0  0  0
 39 38  1  0  0  0  0
 41 39  1  0  0  0  0
 42 40  1  0  0  0  0
 42 41  1  0  0  0  0
 44 43  1  6  0  0  0
 45 43  2  0  0  0  0
 46 44  1  0  0  0  0
 47 44  1  0  0  0  0
 48 46  1  0  0  0  0
 49 48  1  0  0  0  0
 50 48  1  0  0  0  0
 53 51  2  0  0  0  0
 55 51  1  0  0  0  0
 57 51  1  0  0  0  0
 56 52  1  0  0  0  0
 54 52  2  0  0  0  0
 59 55  1  0  0  0  0
 56 60  1  1  0  0  0
 58 56  1  0  0  0  0
 61 59  1  0  0  0  0
 61 60  1  0  0  0  0
 47 52  1  0  0  0  0
 63 62  2  0  0  0  0
 64 62  1  1  0  0  0
 65 64  1  0  0  0  0
 66 64  1  0  0  0  0
 67 65  1  0  0  0  0
 68 67  2  0  0  0  0
 69 67  1  0  0  0  0
 72 68  1  0  0  0  0
 70 69  2  0  0  0  0
 71 70  1  0  0  0  0
 72 71  2  0  0  0  0
 73 71  1  0  0  0  0
 58 62  1  0  0  0  0
 75 74  2  0  0  0  0
 76 74  1  0  0  0  0
 77 76  1  0  0  0  0
 76 80  1  1  0  0  0
 79 78  1  0  0  0  0
 81 79  1  0  0  0  0
 82 80  1  0  0  0  0
 82 81  1  0  0  0  0
 66 74  1  0  0  0  0
 85 83  1  0  0  0  0
 86 83  1  6  0  0  0
 86 84  1  0  0  0  0
 87 84  2  0  0  0  0
 88 85  2  0  0  0  0
 90 85  1  0  0  0  0
 89 86  1  0  0  0  0
 77 84  1  0  0  0  0
 92 91  1  0  0  0  0
 94 91  1  0  0  0  0
 95 91  1  0  0  0  0
 93 92  2  0  0  0  0
 94 96  1  1  0  0  0
 97 94  1  0  0  0  0
 89 92  1  0  0  0  0
 99 98  2  0  0  0  0
100 98  1  0  0  0  0
101100  1  0  0  0  0
100103  1  6  0  0  0
104102  1  0  0  0  0
105102  1  0  0  0  0
104103  1  0  0  0  0
 95 98  1  0  0  0  0
107106  1  0  0  0  0
108106  2  0  0  0  0
109107  1  0  0  0  0
107110  1  1  0  0  0
111110  1  0  0  0  0
101106  1  0  0  0  0
114112  2  0  0  0  0
116112  1  0  0  0  0
118112  1  0  0  0  0
117113  1  0  0  0  0
115113  2  0  0  0  0
120116  1  0  0  0  0
117121  1  6  0  0  0
119117  1  0  0  0  0
122120  1  0  0  0  0
122121  1  0  0  0  0
109113  1  0  0  0  0
124123  1  0  0  0  0
125123  2  0  0  0  0
124126  1  1  0  0  0
127124  1  0  0  0  0
128126  1  0  0  0  0
129128  1  0  0  0  0
130128  1  0  0  0  0
119123  1  0  0  0  0
 34127  1  0  0  0  0
 25 37  1  0  0  0  0
 16 28  1  0  0  0  0
  4 24  1  0  0  0  0
132131  2  0  0  0  0
134131  1  0  0  0  0
134133  1  0  0  0  0
  8131  1  0  0  0  0
136135  2  0  0  0  0
137135  1  0  0  0  0
138137  1  0  0  0  0
137140  1  6  0  0  0
141139  1  0  0  0  0
142139  1  0  0  0  0
141140  1  0  0  0  0
133135  1  0  0  0  0
  3138  1  0  0  0  0
  3143  1  0  0  0  0
  3144  2  0  0  0  0
143145  1  0  0  0  0
145146  1  0  0  0  0
146147  1  0  0  0  0
147148  1  0  0  0  0
148149  1  0  0  0  0
149150  1  0  0  0  0
150151  1  0  0  0  0
151152  1  0  0  0  0
152153  1  0  0  0  0
153154  1  0  0  0  0
154155  1  0  0  0  0
  2155  1  0  0  0  0
  2156  1  0  0  0  0
156157  1  0  0  0  0
  1 43  1  0  0  0  0
 91158  1  6  0  0  0
M  END
>  <Mol_ID> (1,690)
3272

>  <Formula> (1,690)
C104H178N26O25S2

>  <MolWeight> (1,690)
2256.81532

>  <Cat> (1,690)
S8309

>  <Name> (1,690)
ATI-2341

>  <Synonyms> (1,690)
N/A

>  <Target> (1,690)
CXCR

>  <Form> (1,690)
Free Base

>  <CAS> (1,690)
1337878-62-2

>  <URL> (1,690)
http://www.selleckchem.com/products/ati-2341.html

$$$$
KYA1797K.cdx
csChFnd80/03062013462D

 28 30  0  0  0  0  0  0  0  0999 V2000
   10.5201    6.3914    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.7675    7.0270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5485    8.4098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1657    8.6288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5301    7.3814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5384    9.3997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8907    9.0374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8807   10.0273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2330    9.6650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2229   10.6549    0.0000 K   0  0  0  0  0  0  0  0  0  0  0  0
   14.5183   11.3796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5301    9.8762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0149    6.3914    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.1474    7.1624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5779    5.8834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2085    5.5923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3411    3.6306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    4.6710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  2  0  0  0  0
  4 12  2  0  0  0  0
  2 13  2  0  0  0  0
  5 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 15  2  0  0  0  0
 17 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 20  1  0  0  0  0
 23 26  1  0  0  0  0
  9 10  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
M  END
>  <Mol_ID> (1,691)
3275

>  <Formula> (1,691)
C17H11KN2O6S2

>  <MolWeight> (1,691)
442.50734

>  <Cat> (1,691)
S8327

>  <Name> (1,691)
KYA1797K

>  <Synonyms> (1,691)
N/A

>  <Target> (1,691)
Wnt/beta-catenin

>  <Form> (1,691)
potassium salt

>  <CAS> (1,691)
1956356-56-1

>  <URL> (1,691)
http://www.selleckchem.com/products/kya1797k.html

$$$$
AZD8835.cdx
csChFnd80/03062013462D

 34 37  0  0  0  0  0  0  0  0999 V2000
   11.5287    2.1187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5287    0.7187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7411    0.0187    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.9536    0.7187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9536    2.1187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7411    2.8187    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3163    2.8187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1699    4.2110    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8005    4.5021    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1005    3.2896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0373    2.2492    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2103    5.1478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9192    6.5172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7082    3.1433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8853    4.2759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4930    4.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9235    2.8506    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7464    1.7180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1388    1.8643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5312    2.7043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7083    3.8369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9618    1.4253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5694    1.2790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1660    0.0187    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.1660    2.8187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4450    2.2492    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.3818    3.2896    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.6818    4.5021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3123    4.2110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2512    5.7810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6435    5.9274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4283    6.9137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6135    7.1333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11  7  2  0  0  0  0
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
 10 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 14  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
  4 25  1  0  0  0  0
  5 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 26  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
M  END
>  <Mol_ID> (1,692)
3276

>  <Formula> (1,692)
C22H31N9O3

>  <MolWeight> (1,692)
469.54004

>  <Cat> (1,692)
S7966

>  <Name> (1,692)
AZD8835

>  <Synonyms> (1,692)
N/A

>  <Target> (1,692)
PI3K

>  <Form> (1,692)
Free Base

>  <CAS> (1,692)
1620576-64-8

>  <URL> (1,692)
http://www.selleckchem.com/products/azd8835.html

$$$$
BAY-61-3606.cdx
csChFnd80/03062013462D

 31 32  0  0  0  0  0  0  0  0999 V2000
   16.9421    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7296    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7296    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9421    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1545    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1545    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5172    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5172    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3048    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9421    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1545    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1545    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.3670    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5794    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5794    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3670    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.0759    8.3694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.6835    8.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1141    7.2368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7918    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0043    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2167    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2167    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0043    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7918    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4291    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.6416    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4291    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.6416    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7222   27.1075    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   27.1075    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  2  7  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 11 16  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 12 19  1  0  0  0  0
 13 17  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 20 25  2  0  0  0  0
 26 27  1  0  0  0  0
 23 26  1  0  0  0  0
 28 29  1  0  0  0  0
 22 28  1  0  0  0  0
 15 20  1  0  0  0  0
 10 11  1  0  0  0  0
  1 10  1  0  0  0  0
M  END
>  <Mol_ID> (1,693)
3278

>  <Formula> (1,693)
C20H20Cl2N6O3

>  <MolWeight> (1,693)
463.3172

>  <Cat> (1,693)
S7006

>  <Name> (1,693)
BAY-61-3606

>  <Synonyms> (1,693)
N/A

>  <Target> (1,693)
Syk

>  <Form> (1,693)
dihydrochloride

>  <CAS> (1,693)
648903-57-5

>  <URL> (1,693)
http://www.selleckchem.com/products/bay-61-3606.html

$$$$
RK-33.cdx
csChFnd80/03062013462D

 32 36  0  0  0  0  0  0  0  0999 V2000
    2.4249    3.7935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.3935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.6935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.3935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.7935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.4935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.4935    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.6935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2307    2.4646    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5415    1.9725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4140    3.0669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6438    4.2357    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2939    3.8630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8528    0.6076    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1141    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3755    0.6073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6872    1.9722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8136    3.0669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9978    2.4640    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9146    3.8615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5035    4.2617    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.0011    4.7445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1718    1.7013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3842    2.4013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5966    1.7013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8091    2.4013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8091    3.8013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5966    4.5013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3842    3.8013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0215    4.5013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2339    3.8013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.7935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  9  1  0  0  0  0
 10 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 11  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 18  2  0  0  0  0
 20 22  2  0  0  0  0
 19 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 24  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
  7 32  1  0  0  0  0
M  END
>  <Mol_ID> (1,694)
3279

>  <Formula> (1,694)
C23H20N6O3

>  <MolWeight> (1,694)
428.4433

>  <Cat> (1,694)
S8246

>  <Name> (1,694)
RK-33

>  <Synonyms> (1,694)
N/A

>  <Target> (1,694)
DNA/RNA Synthesis

>  <Form> (1,694)
Free Base

>  <CAS> (1,694)
1070773-09-9

>  <URL> (1,694)
http://www.selleckchem.com/products/rk-33.html

$$$$
LOXO-101.cdx
csChFnd80/03062013462D

 36 39  0  0  0  0  0  0  0  0999 V2000
    5.1544    6.4200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1544    5.0200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3668    4.3200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5792    5.0200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5792    6.4200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3668    7.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9107    4.5874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7336    5.7200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9107    6.8526    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9419    4.3200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3433    3.2559    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7127    2.9648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1454    1.6333    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6495    4.0052    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0419    3.8589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6113    5.1378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5709    6.0746    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.3584    5.3746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6630    4.8894    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7262    3.8490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4262    2.6366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7956    2.9276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3719    6.2588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4123    7.1956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1212    8.5650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7897    8.9976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7493    8.0608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0404    6.6914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1616    9.5018    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7547    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.7172    7.4669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2340    1.3951    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.2340    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2340    2.7903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8389    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6292    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  0  0  0  0
  4  5  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  6  5  1  0  0  0  0
  4  3  1  0  0  0  0
  1  2  1  0  0  0  0
  2 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 14  1  0  0  0  0
 10 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 10  1  0  0  0  0
 19 23  1  6  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
 25 29  1  0  0  0  0
 28 30  1  0  0  0  0
 17 31  1  1  0  0  0
 32 33  2  0  0  0  0
 32 34  2  0  0  0  0
 32 35  1  0  0  0  0
 32 36  1  0  0  0  0
M  END
>  <Mol_ID> (1,695)
3281

>  <Formula> (1,695)
C21H24F2N6O6S

>  <MolWeight> (1,695)
526.5136664

>  <Cat> (1,695)
S7960

>  <Name> (1,695)
LOXO-101(sulfate)

>  <Synonyms> (1,695)
N/A

>  <Target> (1,695)
Trk receptor

>  <Form> (1,695)
sulfate

>  <CAS> (1,695)
1223405-08-0

>  <URL> (1,695)
http://www.selleckchem.com/products/loxo-101.html

$$$$
CeMMEC13.cdx
csChFnd80/03062013462D

 25 28  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  1  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 16 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 17  1  0  0  0  0
  9 24  2  0  0  0  0
 10 25  1  0  0  0  0
M  END
>  <Mol_ID> (1,696)
3282

>  <Formula> (1,696)
C19H16N2O4

>  <MolWeight> (1,696)
336.34134

>  <Cat> (1,696)
S8329

>  <Name> (1,696)
CeMMEC13

>  <Synonyms> (1,696)
N/A

>  <Target> (1,696)
Others

>  <Form> (1,696)
Free Base

>  <CAS> (1,696)
1790895-25-8

>  <URL> (1,696)
http://www.selleckchem.com/products/cemmec13.html

$$$$
RHPS4.cdx
csChFnd80/03062013462D

 32 35  0  0  0  0  0  0  0  0999 V2000
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    8.4871    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    8.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3349    4.5150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5473    5.2150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7597    4.5150    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.4597    5.7274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0597    3.3026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9722    3.8150    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 10  2  0  0  0  0
 15 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
  1 22  1  0  0  0  0
 19 23  1  0  0  0  0
  7 24  1  0  0  0  0
 17 25  1  0  0  0  0
 12 26  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  2  0  0  0  0
 29 32  1  0  0  0  0
M  END
>  <Mol_ID> (1,697)
3283

>  <Formula> (1,697)
C23H20F2N2O4S

>  <MolWeight> (1,697)
458.4777064

>  <Cat> (1,697)
S8118

>  <Name> (1,697)
RHPS 4 methosulfate

>  <Synonyms> (1,697)
NSC714187

>  <Target> (1,697)
Telomerase

>  <Form> (1,697)
methyl sulfate

>  <CAS> (1,697)
390362-78-4

>  <URL> (1,697)
http://www.selleckchem.com/products/rhps4-nsc714187.html

$$$$
BMS-911543.cdx
csChFnd80/03062013462D

 32 37  0  0  0  0  0  0  0  0999 V2000
    6.8547    3.4495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8547    2.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0671    1.3495    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2795    2.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2795    3.4495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0671    4.1495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5232    3.8822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7003    2.7495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5232    1.6169    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0921    0.2901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7274    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3051    2.7495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6076    3.9578    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6076    1.5413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.9578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3051    5.1660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5176    5.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3051    6.5660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.6578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.2578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3199    4.3863    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7505    5.6653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3582    5.5190    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4246    6.5557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4878    1.3520    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6960    2.0495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9750    1.4801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9117    2.5205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2117    3.7330    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8423    3.4419    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.2992    2.3747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7792    5.0075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  2  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 16  1  0  0  0  0
 15 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 15  1  0  0  0  0
  5 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23  6  1  0  0  0  0
 23 24  1  0  0  0  0
  4 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 26  2  0  0  0  0
 28 31  1  0  0  0  0
 29 32  1  0  0  0  0
M  END
>  <Mol_ID> (1,698)
3288

>  <Formula> (1,698)
C23H28N8O

>  <MolWeight> (1,698)
432.52142

>  <Cat> (1,698)
S7144

>  <Name> (1,698)
BMS-911543

>  <Synonyms> (1,698)
N/A

>  <Target> (1,698)
JAK

>  <Form> (1,698)
Free Base

>  <CAS> (1,698)
1271022-90-2

>  <URL> (1,698)
http://www.selleckchem.com/products/bms-911543.html

$$$$
LLY507.cdx
csChFnd80/03062013462D

 43 48  0  0  0  0  0  0  0  0999 V2000
    4.7699    6.7870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7699    5.3870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9824    4.6870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1948    5.3870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1948    6.7870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9824    7.4870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5575    7.4870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4072    7.4870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3451    6.7870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5575    8.8870    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3451    9.5870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3451   10.9870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326   11.6870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326   13.0870    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2652   13.9099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8326   15.2414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4326   15.2414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   13.9099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6182    8.1870    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9824    3.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7699    2.5870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7699    1.1870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9824    0.4870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1948    1.1870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1948    2.5870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4072    3.2870    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6197    2.5870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8321    3.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8321    4.6870    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6197    5.3870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4072    4.6870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0445    5.3870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2570    4.6870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2570    3.2870    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5570    1.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9570    1.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3896    2.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8938    0.0922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2632    0.3833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6958    1.7148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7590    2.7552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7341    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 14  1  0  0  0  0
  8 19  3  0  0  0  0
  3 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 20  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 26  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 34  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 38  1  0  0  0  0
 36 43  1  0  0  0  0
M  END
>  <Mol_ID> (1,699)
3289

>  <Formula> (1,699)
C36H42N6O

>  <MolWeight> (1,699)
574.75828

>  <Cat> (1,699)
S7575

>  <Name> (1,699)
LLY-507

>  <Synonyms> (1,699)
N/A

>  <Target> (1,699)
Histone Methyltransferase

>  <Form> (1,699)
Free Base

>  <CAS> (1,699)
1793053-37-8

>  <URL> (1,699)
http://www.selleckchem.com/products/lly-507.html

$$$$
Deguelin.cdx
csChFnd80/03062013462D

 31 35  0  0  0  0  0  0  0  0999 V2000
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.7000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14  9  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 12  1  0  0  0  0
  6 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22  1  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
  7 25  2  0  0  0  0
 17 26  1  0  0  0  0
 16 27  1  0  0  0  0
 27 28  1  0  0  0  0
 26 29  1  0  0  0  0
  9 30  1  1  0  0  0
  8 31  1  1  0  0  0
M  END
>  <Mol_ID> (1,700)
3290

>  <Formula> (1,700)
C23H22O6

>  <MolWeight> (1,700)
394.41718

>  <Cat> (1,700)
S8132

>  <Name> (1,700)
Deguelin

>  <Synonyms> (1,700)
(-)-Deguelin, (-)-cis-Deguelin

>  <Target> (1,700)
Akt

>  <Form> (1,700)
Free Base

>  <CAS> (1,700)
522-17-8

>  <URL> (1,700)
http://www.selleckchem.com/products/deguelin.html

$$$$
S4702 Sarcosine.cdx
csChFnd80/03062013462D

  6  5  0  0  0  0  0  0  0  0999 V2000
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
M  END
>  <Mol_ID> (1,701)
3292

>  <Formula> (1,701)
C3H7NO2

>  <MolWeight> (1,701)
89.09318

>  <Cat> (1,701)
S4702

>  <Name> (1,701)
Sarcosine

>  <Synonyms> (1,701)
N-methylglycine, Sarcosinic acid, Methylaminoacetic acid, Methylglycine

>  <Target> (1,701)
NMDAR

>  <Form> (1,701)
Free Base

>  <CAS> (1,701)
107-97-1

>  <URL> (1,701)
http://www.selleckchem.com/products/sarcosine.html

$$$$
S4709 Latanoprost.cdx
csChFnd80/03062013462D

 31 32  0  0  0  0  0  0  0  0999 V2000
    3.2373    7.3057    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4598    6.1253    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3483    8.4038    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6356    7.3743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0772    6.4739    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9670    4.8204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9892    7.8969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7173    9.7543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3356    6.1619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3507    4.6072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7356    6.1619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8579    3.3023    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4356    7.3743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2415    3.0891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9814    2.2106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8356    7.3743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7487    1.7842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5356    8.5868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1324    1.5710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9356    8.5868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6267    0.2769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9916    2.6541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6356    9.7992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6356    7.3743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0794    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4215    2.4482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0356    9.7992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9835    1.1396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7356    8.5868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7356   11.0116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  7  1  0  0  0  0
  3  8  1  6  0  0  0
  4  9  1  0  0  0  0
  5 10  1  6  0  0  0
  5  7  1  0  0  0  0
  6 11  1  0  0  0  0
  9 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  6  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  2  0  0  0  0
 21 24  1  0  0  0  0
 21 25  2  0  0  0  0
 22 26  2  0  0  0  0
 23 27  1  0  0  0  0
 24 28  1  0  0  0  0
 26 29  1  0  0  0  0
 27 29  2  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
M  END
>  <Mol_ID> (1,702)
3295

>  <Formula> (1,702)
C26H40O5

>  <MolWeight> (1,702)
432.5928

>  <Cat> (1,702)
S4709

>  <Name> (1,702)
Latanoprost

>  <Synonyms> (1,702)
Xalatan, PhXA41, PHXA-41

>  <Target> (1,702)
GPR

>  <Form> (1,702)
Free Base

>  <CAS> (1,702)
130209-82-4

>  <URL> (1,702)
http://www.selleckchem.com/products/latanoprost.html

$$$$
Voreloxin  SNS-595.cdx
csChFnd80/03062013462D

 29 31  0  0  0  0  0  0  0  0999 V2000
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7699    6.4229    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.3373    7.7544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9373    7.7544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5047    6.4229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7660    3.6306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7028    4.6710    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0028    5.8834    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6334    5.5923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5722    7.1624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0951    4.5246    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9646    7.3087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9180    5.6573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7831    1.2138    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  2  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  2  0  0  0  0
  7 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 13  2  0  0  0  0
  5 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 18  1  0  0  0  0
 11 23  2  0  0  0  0
 11 24  1  0  0  0  0
 21 25  1  6  0  0  0
 20 26  1  1  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
M  END
>  <Mol_ID> (1,703)
3297

>  <Formula> (1,703)
C18H20ClN5O4S

>  <MolWeight> (1,703)
437.9005

>  <Cat> (1,703)
S7518

>  <Name> (1,703)
Voreloxin (SNS-595) hydrochloride

>  <Synonyms> (1,703)
N/A

>  <Target> (1,703)
Topoisomerase

>  <Form> (1,703)
hydrochloride

>  <CAS> (1,703)
175519-16-1

>  <URL> (1,703)
http://www.selleckchem.com/products/voreloxin-sns-595.html

$$$$
BAW2881 (NVP-BAW2881).cdx
csChFnd80/03062013462D

 31 34  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.1000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    0.7000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 15 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 22  1  0  0  0  0
 24 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
M  END
>  <Mol_ID> (1,704)
3298

>  <Formula> (1,704)
C22H15F3N4O2

>  <MolWeight> (1,704)
424.3753096

>  <Cat> (1,704)
S8189

>  <Name> (1,704)
BAW2881 (NVP-BAW2881)

>  <Synonyms> (1,704)
N/A

>  <Target> (1,704)
VEGFR

>  <Form> (1,704)
Free Base

>  <CAS> (1,704)
861875-60-7

>  <URL> (1,704)
http://www.selleckchem.com/products/baw2881-nvp-baw2881.html

$$$$
GGTI 298.cdx
csChFnd80/03062013462D

 41 42  0  0  0  0  0  0  0  0999 V2000
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    7.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    8.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    7.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.7442    1.5670    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.9608    2.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1733    1.5694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9608    3.6694    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.7442    2.9719    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.3857    2.2694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1733    0.1694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7 14  2  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
 10 17  2  0  0  0  0
 10 18  1  0  0  0  0
 11 19  2  0  0  0  0
 20 13  1  0  0  0  0
 16 21  1  0  0  0  0
 18 22  2  0  0  0  0
 20 23  1  6  0  0  0
 20 24  1  0  0  0  0
 21 25  1  0  0  0  0
 23 26  1  0  0  0  0
 23 27  2  0  0  0  0
 24 28  1  0  0  0  0
 25 29  1  0  0  0  0
 25 30  1  1  0  0  0
 26 31  1  0  0  0  0
 28 32  1  0  0  0  0
 28 33  1  0  0  0  0
 29 34  1  0  0  0  0
  9 15  2  0  0  0  0
 12 17  1  0  0  0  0
 19 22  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 36 39  1  0  0  0  0
 37 40  1  0  0  0  0
 37 41  2  0  0  0  0
M  END
>  <Mol_ID> (1,705)
3301

>  <Formula> (1,705)
C29H34F3N3O5S

>  <MolWeight> (1,705)
593.6575696

>  <Cat> (1,705)
S7466

>  <Name> (1,705)
GGTI 298 TFA salt

>  <Synonyms> (1,705)
N/A

>  <Target> (1,705)
Transferase

>  <Form> (1,705)
trifluoroacetat

>  <CAS> (1,705)
1217457-86-7

>  <URL> (1,705)
http://www.selleckchem.com/products/ggti-298.html

$$$$
Alantolactone.cdx
csChFnd80/03062013462D

 19 21  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1812    1.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1812    3.9326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4041    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6138    0.3359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9961    4.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9961    0.7077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  9 13  1  1  0  0  0
  5 14  1  1  0  0  0
  3 15  1  1  0  0  0
 12 16  2  0  0  0  0
 11 17  2  0  0  0  0
  9 18  1  6  0  0  0
  8 19  1  6  0  0  0
M  END
>  <Mol_ID> (1,706)
3303

>  <Formula> (1,706)
C15H20O2

>  <MolWeight> (1,706)
232.3181

>  <Cat> (1,706)
S8318

>  <Name> (1,706)
Alantolactone

>  <Synonyms> (1,706)
helenin, helenine, Eupatal

>  <Target> (1,706)
Others

>  <Form> (1,706)
Free Base

>  <CAS> (1,706)
546-43-0

>  <URL> (1,706)
http://www.selleckchem.com/products/alantolactone.html

$$$$
ML390.cdx
csChFnd80/03062013462D

 29 31  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.7617    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 16 14  1  6  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 16  1  0  0  0  0
 17 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 18  1  0  0  0  0
  7 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
M  END
>  <Mol_ID> (1,707)
3304

>  <Formula> (1,707)
C21H21F3N2O3

>  <MolWeight> (1,707)
406.3982496

>  <Cat> (1,707)
S8382

>  <Name> (1,707)
ML390

>  <Synonyms> (1,707)
N/A

>  <Target> (1,707)
Dehydrogenase

>  <Form> (1,707)
Free Base

>  <URL> (1,707)
http://www.selleckchem.com/products/ml390.html

$$$$
AS101.cdx
csChFnd80/03062013462D

  9  8  0  0  0  0  0  0  0  0999 V2000
    5.5257    1.2853    0.0000 Te  0  5  0  0  0  0  0  0  0  0  0  0
    6.3548    2.4248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3476    0.1675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9790    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.1375    1.2898    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.9099    2.6182    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.6774    1.9658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6731    0.6181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2354    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  7  8  1  0  0  0  0
M  END
>  <Mol_ID> (1,708)
3306

>  <Formula> (1,708)
C2H8Cl3NO2Te

>  <MolWeight> (1,708)
312.04942

>  <Cat> (1,708)
S8301

>  <Name> (1,708)
AS101

>  <Synonyms> (1,708)
N/A

>  <Target> (1,708)
Others

>  <Form> (1,708)
Coordination Co

>  <CAS> (1,708)
106566-58-9

>  <URL> (1,708)
http://www.selleckchem.com/products/as101.html

$$$$
OICR-9429.cdx
csChFnd80/03062013462D

 40 44  0  0  0  0  0  0  0  0999 V2000
    0.0000   11.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   11.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   14.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   14.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   16.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   16.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   16.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   14.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    8.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    9.1000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  7  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 15  1  0  0  0  0
  9 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26  9  1  0  0  0  0
 16 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 28 30  2  0  0  0  0
 30 31  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 28  1  0  0  0  0
 34 35  1  0  0  0  0
 32 31  1  0  0  0  0
 32 36  2  0  0  0  0
 35 37  1  0  0  0  0
 35 38  1  0  0  0  0
 35 39  1  0  0  0  0
 19 40  1  0  0  0  0
M  END
>  <Mol_ID> (1,709)
3307

>  <Formula> (1,709)
C29H32F3N5O3

>  <MolWeight> (1,709)
555.5912896

>  <Cat> (1,709)
S7833

>  <Name> (1,709)
OICR-9429

>  <Synonyms> (1,709)
N/A

>  <Target> (1,709)
Histone Methyltransferase

>  <Form> (1,709)
Free Base

>  <CAS> (1,709)
1801787-56-3

>  <URL> (1,709)
http://www.selleckchem.com/products/oicr-9429.html

$$$$
BDA-366.cdx
csChFnd80/03062013462D

 31 34  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6995    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.8870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1870    1.9124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 10 15  2  0  0  0  0
  7 16  2  0  0  0  0
 14 17  1  0  0  0  0
 11 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 24 27  1  0  0  0  0
 20 22  1  1  0  0  0
 18 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 29 31  1  6  0  0  0
M  END
>  <Mol_ID> (1,710)
3308

>  <Formula> (1,710)
C24H29N3O4

>  <MolWeight> (1,710)
423.50476

>  <Cat> (1,710)
S7849

>  <Name> (1,710)
BDA-366

>  <Synonyms> (1,710)
N/A

>  <Target> (1,710)
Bcl-2

>  <Form> (1,710)
Free Base

>  <CAS> (1,710)
1909226-00-1

>  <URL> (1,710)
http://www.selleckchem.com/products/bda-366.html

$$$$
untitled.cdx
csChFnd80/03062013462D

 47 52  0  0  0  0  0  0  0  0999 V2000
    6.0545    6.2664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0510    7.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8369    8.3634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6253    7.6590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6305    6.2590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8438    5.5634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4222    5.5614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4222    4.1648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4171    8.3566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2686    5.5694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2076    7.6582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.3554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2076    6.2624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4661    7.6747    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2558    8.3670    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2558    9.7621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4648   10.4651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4614   11.8651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2456   12.5621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0365   11.8591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0400   10.4591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2456   13.9572    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.4765    6.2723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6847    5.5748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2939    2.0922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5081    1.3951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7188    2.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7154    3.4981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5012    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.2888    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5012    5.5903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.2905    6.2932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2939    7.6932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5081    8.3903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.7205    7.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7154    6.2873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5081    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5081    9.7854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2998   10.4830    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0916    9.7854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8802   10.4777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6695    9.7747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6743    8.3723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8881    7.6795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0978    8.3806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0857    1.3946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2998   11.8781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  4  9  1  0  0  0  0
  1 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  6  0  0  0
 15  2  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
 19 22  1  0  0  0  0
 10 23  1  0  0  0  0
 23 14  1  0  0  0  0
 23 24  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 25  1  0  0  0  0
 31 29  1  1  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 31  1  0  0  0  0
 26 37  1  0  0  0  0
 34 38  1  6  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 40  1  0  0  0  0
 25 46  2  0  0  0  0
 39 47  1  0  0  0  0
 43 14  1  0  0  0  0
M  END
>  <Mol_ID> (1,711)
3309

>  <Formula> (1,711)
C38H47ClN4O4

>  <MolWeight> (1,711)
659.25718

>  <Cat> (1,711)
S7875

>  <Name> (1,711)
NVP-CGM097

>  <Synonyms> (1,711)
CGM-097, CGM 097, CGM 097, NVP CGM097

>  <Target> (1,711)
E3 Ligase

>  <Form> (1,711)
Free Base

>  <CAS> (1,711)
1313363-54-0

>  <URL> (1,711)
http://www.selleckchem.com/products/nvp-cgm097.html

$$$$
BFH772.cdx
csChFnd80/03062013462D

 32 35  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.1000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    0.7000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 16 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
 25 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
M  END
>  <Mol_ID> (1,712)
3310

>  <Formula> (1,712)
C23H16F3N3O3

>  <MolWeight> (1,712)
439.3866496

>  <Cat> (1,712)
S8188

>  <Name> (1,712)
BFH772

>  <Synonyms> (1,712)
BFH 772, BFH-772

>  <Target> (1,712)
VEGFR

>  <Form> (1,712)
Free Base

>  <CAS> (1,712)
890128-81-1

>  <URL> (1,712)
http://www.selleckchem.com/products/bfh772.html

$$$$
CPI-1205.cdx
csChFnd80/03062013462D

 37 40  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.5920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.1920    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    1.4920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.5920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.2920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.2896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    5.6847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    1.4944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.1920    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    1.4944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7450    1.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6818    2.6630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9818    3.8754    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6123    3.5843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1776    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5470    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4838    1.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0512    2.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5492    5.1499    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7292    6.2786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9367    5.2958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7596    4.1631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1519    4.3095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7214    5.5884    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.8985    6.7211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5061    6.5747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1089    5.7343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9289    4.6056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7490    3.4769    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.8002    3.7855    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.0576    5.4256    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    0.0993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5756    4.5178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  1  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 13  2  0  0  0  0
 14 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 15  1  0  0  0  0
 16 22  1  0  0  0  0
 22 23  1  6  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 24  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
 12 35  2  0  0  0  0
  3 36  2  0  0  0  0
 17 37  1  0  0  0  0
M  END
>  <Mol_ID> (1,713)
3311

>  <Formula> (1,713)
C27H33F3N4O3

>  <MolWeight> (1,713)
518.5711296

>  <Cat> (1,713)
S8353

>  <Name> (1,713)
CPI-1205

>  <Synonyms> (1,713)
CPI 1205, CPI1205

>  <Target> (1,713)
Histone Methyltransferase

>  <Form> (1,713)
Free Base

>  <CAS> (1,713)
1621862-70-1

>  <URL> (1,713)
http://www.selleckchem.com/products/cpi-1205.html

$$$$
AZD9496.cdx
csChFnd80/03062013462D

 32 35  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.7630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.6630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.3630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.7630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.4630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    2.9304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    4.0630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    5.1957    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3258    1.6515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7181    1.5051    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5410    2.6377    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9716    3.9167    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7945    5.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2875    0.2262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9333    2.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5028    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6799    0.0798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8951    1.0661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1868    4.9030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0097    6.0356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4403    7.3146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0479    7.4609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2250    6.3283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8327    6.4746    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.7562    3.6240    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.2632    8.4472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6555    8.3009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4784    9.4335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8707    9.2871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9090   10.7124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2028    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  8  1  0  0  0  0
 13 14  1  1  0  0  0
 11 15  1  6  0  0  0
 12 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 14 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 14  1  0  0  0  0
 24 25  1  0  0  0  0
 20 26  1  0  0  0  0
 22 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 17 32  1  0  0  0  0
M  END
>  <Mol_ID> (1,714)
3314

>  <Formula> (1,714)
C25H25F3N2O2

>  <MolWeight> (1,714)
442.4734096

>  <Cat> (1,714)
S8372

>  <Name> (1,714)
AZD9496

>  <Synonyms> (1,714)
N/A

>  <Target> (1,714)
Estrogen/progestogen Receptor

>  <Form> (1,714)
Free Base

>  <CAS> (1,714)
1639042-08-2

>  <URL> (1,714)
http://www.selleckchem.com/products/azd9496.html

$$$$
NT157.cdx
csChFnd80/03062013462D

 24 25  0  0  0  0  0  0  0  0999 V2000
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.6000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 19 21  1  0  0  0  0
 18 22  1  0  0  0  0
 17 23  1  0  0  0  0
  3 24  1  0  0  0  0
M  END
>  <Mol_ID> (1,715)
3316

>  <Formula> (1,715)
C16H14BrNO5S

>  <MolWeight> (1,715)
412.25506

>  <Cat> (1,715)
S8228

>  <Name> (1,715)
NT157

>  <Synonyms> (1,715)
N/A

>  <Target> (1,715)
IGF-1R

>  <Form> (1,715)
Free Base

>  <CAS> (1,715)
1384426-12-3

>  <URL> (1,715)
http://www.selleckchem.com/products/nt157.html

$$$$
HPI-4 (Ciliobrevin A).cdx
csChFnd80/03062013462D

 24 26  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.8000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  6  1  0  0  0  0
 10 11  2  0  0  0  0
  8 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  2  0  0  0  0
 15 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 15  1  0  0  0  0
 19 22  1  0  0  0  0
 17 23  1  0  0  0  0
 14 24  3  0  0  0  0
M  END
>  <Mol_ID> (1,716)
3322

>  <Formula> (1,716)
C17H9Cl2N3O2

>  <MolWeight> (1,716)
358.17826

>  <Cat> (1,716)
S8249

>  <Name> (1,716)
HPI-4 (Ciliobrevin A)

>  <Synonyms> (1,716)
Hedgehog Pathway Inhibitor 4

>  <Target> (1,716)
Hedgehog/Smoothened

>  <Form> (1,716)
Free Base

>  <CAS> (1,716)
302803-72-1

>  <URL> (1,716)
http://www.selleckchem.com/products/hpi-4-ciliobrevin-a.html

$$$$
ARRY-380 (ONT-380, Irbinitinib).cdx
csChFnd80/03062013462D

 36 41  0  0  0  0  0  0  0  0999 V2000
    6.0329    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0329    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2454    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4578    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4578    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2454    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6703    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8827    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8827    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6703    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6703    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8827    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0951    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3076    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3076    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0951    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8827    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0951    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5200    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7324    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7324    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9449    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1573    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1573    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9449    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2359    2.8306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.6283    2.6843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1977    3.9632    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8205    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6081    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    2.6694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3923    1.6290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0923    0.4166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4617    0.7077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4024    0.6391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 16 18  1  0  0  0  0
 15 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 20  1  0  0  0  0
 22 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
  1 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 30  1  0  0  0  0
 32 35  1  0  0  0  0
 32 36  1  0  0  0  0
M  END
>  <Mol_ID> (1,717)
3323

>  <Formula> (1,717)
C26H24N8O2

>  <MolWeight> (1,717)
480.52116

>  <Cat> (1,717)
S8362

>  <Name> (1,717)
ARRY-380 (ONT-380)

>  <Synonyms> (1,717)
Tucatinib

>  <Target> (1,717)
HER2

>  <Form> (1,717)
Free Base

>  <CAS> (1,717)
937263-43-9

>  <URL> (1,717)
http://www.selleckchem.com/products/arry-380-ont-380.html

$$$$
CPI-455.cdx
csChFnd80/03062013462D

 22 23  0  0  0  0  0  0  0  0999 V2000
    2.1958    5.3355    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1958    3.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4082    3.2355    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6206    3.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6206    5.3355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4082    6.0355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8643    5.7681    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0414    4.6355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8643    3.5028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4317    2.1714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4082    7.4355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8331    6.0355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0455    5.3355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8331    7.4355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8331    3.2355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8331    1.8355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0455    1.1355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2579    1.8355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2579    3.2355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0455    3.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8665    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  2  2  0  0  0  0
  9 10  1  0  0  0  0
  6 11  2  0  0  0  0
  5 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
  4 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 10 21  3  0  0  0  0
M  END
>  <Mol_ID> (1,718)
3324

>  <Formula> (1,718)
C16H15ClN4O

>  <MolWeight> (1,718)
314.7695

>  <Cat> (1,718)
S8287

>  <Name> (1,718)
CPI-455 HCl

>  <Synonyms> (1,718)
N/A

>  <Target> (1,718)
Histone Demethylase

>  <Form> (1,718)
hydrochloride

>  <CAS> (1,718)
1628208-23-0(free base)

>  <URL> (1,718)
http://www.selleckchem.com/products/cpi-455.html

$$$$
LY2801653 (Merestinib).cdx
csChFnd80/03062013462D

 41 46  0  0  0  0  0  0  0  0999 V2000
   10.9119   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6683    8.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4912    9.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.6683   10.9326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5531   12.5923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1837   12.8834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4837   11.6710    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4205   10.6306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1009   12.2641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  1 10  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 10 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 10  2  0  0  0  0
  9 22  1  0  0  0  0
 13 23  1  0  0  0  0
 15 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 26 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 26  1  0  0  0  0
 32 33  2  0  0  0  0
 30 34  1  0  0  0  0
 31 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 35  1  0  0  0  0
 38 41  1  0  0  0  0
M  END
>  <Mol_ID> (1,719)
3325

>  <Formula> (1,719)
C30H22F2N6O3

>  <MolWeight> (1,719)
552.5308864

>  <Cat> (1,719)
S7014

>  <Name> (1,719)
LY2801653 (Merestinib)

>  <Synonyms> (1,719)
N/A

>  <Target> (1,719)
c-Met

>  <Form> (1,719)
Free Base

>  <CAS> (1,719)
1206799-15-6

>  <URL> (1,719)
http://www.selleckchem.com/products/ly2801653-merestinib.html

$$$$
GDC-0084.cdx
csChFnd80/03062013462D

 28 32  0  0  0  0  0  0  0  0999 V2000
    4.9467    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9467    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1591    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3716    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3716    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1591    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6152    4.6326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7923    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6152    2.3674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    3.3537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8306    2.0747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6535    0.9421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0458    1.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1591    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3716    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3716    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1591    9.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9467    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9467    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5840    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5840    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7965    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0089    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0089    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7965    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7623    4.7060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2213    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  2  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  9  1  0  0  0  0
  6 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 14  1  0  0  0  0
  4 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 20  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 23 28  1  0  0  0  0
M  END
>  <Mol_ID> (1,720)
3326

>  <Formula> (1,720)
C18H22N8O2

>  <MolWeight> (1,720)
382.41968

>  <Cat> (1,720)
S8163

>  <Name> (1,720)
GDC-0084

>  <Synonyms> (1,720)
N/A

>  <Target> (1,720)
PI3K

>  <Form> (1,720)
Free Base

>  <CAS> (1,720)
1382979-44-3

>  <URL> (1,720)
http://www.selleckchem.com/products/gdc-0084.html

$$$$
MX69.cdx
csChFnd80/03062013462D

 34 38  0  0  0  0  0  0  0  0999 V2000
    0.1876   10.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1876    9.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    9.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124   10.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000   11.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    6.9927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    6.2927    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.8249    6.9927    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.8249    8.3927    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.1564    6.5601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9793    7.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1564    8.8253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000   12.5927    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   12.5927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000   12.5927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000   13.9927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124   14.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8249   13.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373   14.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373   16.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8249   16.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124   16.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2497   16.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2497   13.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8249    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8249    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8207    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4042    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  4  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 10  1  0  0  0  0
  6 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 18  1  0  0  0  0
 21 24  1  0  0  0  0
 20 25  1  0  0  0  0
  8 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 26  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
M  END
>  <Mol_ID> (1,721)
3327

>  <Formula> (1,721)
C27H26N2O4S

>  <MolWeight> (1,721)
474.57134

>  <Cat> (1,721)
S8403

>  <Name> (1,721)
MX69

>  <Synonyms> (1,721)
N/A

>  <Target> (1,721)
Mdm2

>  <Form> (1,721)
Free Base

>  <CAS> (1,721)
1005264-47-0

>  <URL> (1,721)
http://www.selleckchem.com/products/mx69.html

$$$$
NS-398 (NS398).cdx
csChFnd80/03062013462D

 21 22  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7249    8.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1249    5.7876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  3  8  1  0  0  0  0
  5 11  1  0  0  0  0
 11 12  1  0  0  0  0
  7 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 12  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
M  END
>  <Mol_ID> (1,722)
3329

>  <Formula> (1,722)
C13H18N2O5S

>  <MolWeight> (1,722)
314.35742

>  <Cat> (1,722)
S8433

>  <Name> (1,722)
NS-398 (NS398)

>  <Synonyms> (1,722)
N-(2-cyclohexyloxy-4-nitrophenyl)methane sulfonamide

>  <Target> (1,722)
COX

>  <Form> (1,722)
Free Base

>  <CAS> (1,722)
123653-11-2

>  <URL> (1,722)
http://www.selleckchem.com/products/ns-398-ns398.html

$$$$
Etomoxir (Na salt).cdx
csChFnd80/03062013462D

 21 22  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.4725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.3725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.4725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.1725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1725    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.3725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.3725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.3725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.3725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    1.0725    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.2367    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7155    1.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8580    2.3880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4792    2.6311    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0004    3.9467    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
   13.7579    3.4605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 14  1  6  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 15  1  0  0  0  0
 15 18  1  1  0  0  0
 18 19  1  0  0  0  0
 18 21  2  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (1,723)
3332

>  <Formula> (1,723)
C15H18ClNaO4

>  <MolWeight> (1,723)
320.74379

>  <Cat> (1,723)
S8244

>  <Name> (1,723)
Etomoxir (Na salt)

>  <Synonyms> (1,723)
N/A

>  <Target> (1,723)
Transferase

>  <Form> (1,723)
sodium salt

>  <CAS> (1,723)
828934-41-4

>  <URL> (1,723)
http://www.selleckchem.com/products/etomoxir-na-salt.html

$$$$
CC-115.cdx
csChFnd80/03062013462D

 25 28  0  0  0  0  0  0  0  0999 V2000
    3.4282    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4904    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4904    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7028    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9152    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9152    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7028    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7028    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4904    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1277    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    6.2923    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    6.5834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    4.3306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  4  8  1  0  0  0  0
  3  9  1  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  8  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 13  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 17 21  2  0  0  0  0
  7 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25  7  1  0  0  0  0
M  END
>  <Mol_ID> (1,724)
3333

>  <Formula> (1,724)
C16H16N8O

>  <MolWeight> (1,724)
336.35124

>  <Cat> (1,724)
S7891

>  <Name> (1,724)
CC-115

>  <Synonyms> (1,724)
N/A

>  <Target> (1,724)
DNA-PK

>  <Form> (1,724)
Free Base

>  <CAS> (1,724)
1228013-15-7

>  <URL> (1,724)
http://www.selleckchem.com/products/cc-115.html

$$$$
XMD16-5.cdx
csChFnd80/03062013462D

 31 35  0  0  0  0  0  0  0  0999 V2000
    0.0000    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   11.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   11.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9443    9.6271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3092    9.9386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9166   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3092   12.4614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9443   12.7729    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0979    8.7819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4939    8.8865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1014   10.1479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3127   11.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6328    8.2622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1821   13.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  3  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 12  1  0  0  0  0
 16 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 17  1  0  0  0  0
 15 24  1  0  0  0  0
 18 25  2  0  0  0  0
  8 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30  8  1  0  0  0  0
 28 31  1  0  0  0  0
M  END
>  <Mol_ID> (1,725)
3335

>  <Formula> (1,725)
C23H24N6O2

>  <MolWeight> (1,725)
416.47566

>  <Cat> (1,725)
S8273

>  <Name> (1,725)
XMD16-5

>  <Synonyms> (1,725)
N/A

>  <Target> (1,725)
ACK

>  <Form> (1,725)
Free Base

>  <CAS> (1,725)
1345098-78-3

>  <URL> (1,725)
http://www.selleckchem.com/products/xmd16-5.html

$$$$
XMD8-87.cdx
csChFnd80/03062013462D

 33 37  0  0  0  0  0  0  0  0999 V2000
    2.4165    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    9.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    9.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662   11.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413   11.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3608    9.6271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7257    9.9386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3331   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7257   12.4614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3608   12.7729    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5143    8.7819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9104    8.8865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5178   10.1479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7292   11.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0492    8.2622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5985   13.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    8.3976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  3  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 12  1  0  0  0  0
 16 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 17  1  0  0  0  0
 15 24  1  0  0  0  0
 18 25  2  0  0  0  0
  8 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30  8  1  0  0  0  0
 28 31  1  0  0  0  0
  1 32  1  0  0  0  0
 32 33  1  0  0  0  0
M  END
>  <Mol_ID> (1,726)
3336

>  <Formula> (1,726)
C24H27N7O2

>  <MolWeight> (1,726)
445.51688

>  <Cat> (1,726)
S8272

>  <Name> (1,726)
XMD8-87

>  <Synonyms> (1,726)
N/A

>  <Target> (1,726)
ACK

>  <Form> (1,726)
Free Base

>  <CAS> (1,726)
1234480-46-6

>  <URL> (1,726)
http://www.selleckchem.com/products/xmd8-87.html

$$$$
LM10.cdx
csChFnd80/03062013462D

 17 19  0  0  0  0  0  0  0  0999 V2000
    2.1000    1.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    1.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.2528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    3.4653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.4653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    2.2528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4368    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7157    0.5694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5694    1.9618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6098    2.8985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9413    2.4659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9312    3.4559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3140    3.2369    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9496    4.4843    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9596    5.4742    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7122    4.8386    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2528    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  3  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 12  2  0  0  0  0
  6 17  1  0  0  0  0
M  END
>  <Mol_ID> (1,727)
3337

>  <Formula> (1,727)
C11H8FN5

>  <MolWeight> (1,727)
229.2131232

>  <Cat> (1,727)
S8368

>  <Name> (1,727)
LM10

>  <Synonyms> (1,727)
N/A

>  <Target> (1,727)
Others

>  <Form> (1,727)
Free Base

>  <CAS> (1,727)
1316695-35-8

>  <URL> (1,727)
http://www.selleckchem.com/products/lm10.html

$$$$
JNJ-42756493 (Erdafitinib).cdx
csChFnd80/03062013462D

 33 36  0  0  0  0  0  0  0  0999 V2000
    4.8205    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8205    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0329    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2454    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2454    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0329    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4578    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6703    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6703    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4578    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6081    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8827    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0951    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8827    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3076    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5200    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7324    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9449    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7324    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0951    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0951    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8827    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6703    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6703    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4578    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3076    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5200    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2454    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4617    4.1923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0923    4.4834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3923    3.2710    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    2.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 14 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 14  1  0  0  0  0
 23 25  1  0  0  0  0
 21 26  1  0  0  0  0
 26 27  1  0  0  0  0
 25 28  1  0  0  0  0
 11 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 11  2  0  0  0  0
 31 33  1  0  0  0  0
M  END
>  <Mol_ID> (1,728)
3338

>  <Formula> (1,728)
C25H30N6O2

>  <MolWeight> (1,728)
446.5447

>  <Cat> (1,728)
S8401

>  <Name> (1,728)
JNJ-42756493 (Erdafitinib)

>  <Synonyms> (1,728)
N/A

>  <Target> (1,728)
FGFR

>  <Form> (1,728)
Free Base

>  <CAS> (1,728)
1346242-81-6

>  <URL> (1,728)
http://www.selleckchem.com/products/jnj-42756493-erdafitinib.html

$$$$
Apoptozole.cdx
csChFnd80/03062013462D

 45 49  0  0  0  0  0  0  0  0999 V2000
    4.0082    7.9558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8727    7.1356    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3022    5.8031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7022    5.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1365    7.1347    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0082    9.3558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4681    7.5669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5082    6.6297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5236    4.6660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4766    4.6724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   10.0544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2271   11.4519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0157   12.1558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8022   11.4596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7983   10.0586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5897   12.1596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8903   10.9481    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.3773   12.8596    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.2903   13.3730    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.4395   12.1519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1401   10.9385    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.7401   13.3634    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.6520   12.8519    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2145    5.2665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2564    4.3265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5898    4.7570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8832    6.1248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8450    7.0640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6304    3.8204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9618    4.2532    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3395    2.4509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0847    4.8220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2591    3.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8255    2.4110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2175    2.2614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0431    3.3921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9527    3.3877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7714    2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1640    2.3970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7365    3.6746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9162    4.8091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5664    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9852    1.2630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3777    1.4072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  4  9  1  0  0  0  0
  3 10  1  0  0  0  0
  6 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15  6  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 12 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
  8 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28  8  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 10 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 10  1  0  0  0  0
  9 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41  9  1  0  0  0  0
 34 42  1  0  0  0  0
 42 43  1  0  0  0  0
 39 44  1  0  0  0  0
 44 45  1  0  0  0  0
M  END
>  <Mol_ID> (1,729)
3339

>  <Formula> (1,729)
C33H25F6N3O3

>  <MolWeight> (1,729)
625.5603192

>  <Cat> (1,729)
S8365

>  <Name> (1,729)
Apoptozole

>  <Synonyms> (1,729)
Apoptosis Activator VII

>  <Target> (1,729)
HSP

>  <Form> (1,729)
Free Base

>  <CAS> (1,729)
1054543-47-3

>  <URL> (1,729)
http://www.selleckchem.com/products/apoptozole.html

$$$$
XMU-MP-1.cdx
csChFnd80/03062013462D

 28 31  0  0  0  0  0  0  0  0999 V2000
    2.5587    9.0931    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5587    7.6886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7696    6.9896    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9882    7.6931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9882    9.0996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7699    9.8030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1056    6.8234    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4578    7.1568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0491    8.4074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4385    9.6672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0728    9.9753    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7589   11.3347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8093    5.4600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3056   10.7602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3528    6.9924    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5748    3.4988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5748    4.8850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3528    5.5905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1498    4.8959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1498    3.4822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3762    2.7741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3762    1.3952    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3762    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7903    1.3952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4474    6.1673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6740    6.8755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4370    8.2229    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11  5  1  0  0  0  0
 11 12  1  0  0  0  0
  7 13  1  0  0  0  0
 10 14  2  0  0  0  0
  2 15  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 22 25  2  0  0  0  0
 18 15  1  0  0  0  0
  8 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28  9  1  0  0  0  0
M  END
>  <Mol_ID> (1,730)
3340

>  <Formula> (1,730)
C17H16N6O3S2

>  <MolWeight> (1,730)
416.47734

>  <Cat> (1,730)
S8334

>  <Name> (1,730)
XMU-MP-1

>  <Synonyms> (1,730)
N/A

>  <Target> (1,730)
Hippo pathway

>  <Form> (1,730)
Free Base

>  <URL> (1,730)
http://www.selleckchem.com/products/xmu-mp-1.html

$$$$
Y-39983 HCl.cdx
csChFnd80/03062013462D

 24 24  0  0  0  0  0  0  0  0999 V2000
    9.6794    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6794    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8919    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1043    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1043    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8919    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6390    3.2632    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2085    1.9843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6008    2.1306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3168    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5292    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5292    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7416    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7416    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9541    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1665    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1665    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9541    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3789    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.3789    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.5914    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5914    0.7000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7222   28.4575    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   28.4575    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  3  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  6  0  0  0
 19 21  1  0  0  0  0
 19 22  1  1  0  0  0
M  END
>  <Mol_ID> (1,731)
3341

>  <Formula> (1,731)
C16H18Cl2N4O

>  <MolWeight> (1,731)
353.24632

>  <Cat> (1,731)
S7935

>  <Name> (1,731)
Y-39983 HCl

>  <Synonyms> (1,731)
Y-33075 HCl

>  <Target> (1,731)
ROCK

>  <Form> (1,731)
dihydrochloride

>  <CAS> (1,731)
173897-44-4

>  <URL> (1,731)
http://www.selleckchem.com/products/y-39983-hcl.html

$$$$
APR-246 (PRIMA-1MET).cdx
csChFnd80/03062013462D

 14 15  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    1.5876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8647    1.2252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7349    2.6082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  3  1  0  0  0  0
  5  9  2  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
 10 13  1  0  0  0  0
 12 14  1  0  0  0  0
M  END
>  <Mol_ID> (1,732)
3342

>  <Formula> (1,732)
C10H17NO3

>  <MolWeight> (1,732)
199.24688

>  <Cat> (1,732)
S7724

>  <Name> (1,732)
APR-246 (PRIMA-1MET)

>  <Synonyms> (1,732)
N/A

>  <Target> (1,732)
p53

>  <Form> (1,732)
Free Base

>  <CAS> (1,732)
5291-32-7

>  <URL> (1,732)
http://www.selleckchem.com/products/apr-246-prima-1met.html

$$$$
NSC12.cdx
csChFnd80/03062013462D

 37 40  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6061    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4290    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6061    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0387    5.9641    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.1019    7.0045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4081    6.2552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8407    7.5867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2102    7.8777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9040    8.6271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2031    8.9390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3366    9.9585    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.5346    8.3360    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.9140    9.6170    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.1469    6.8373    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.6428    9.2092    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.5624    8.2401    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9584    4.9950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 23 27  1  0  0  0  0
 22 28  1  0  0  0  0
 22 29  1  0  0  0  0
 22 30  1  0  0  0  0
  2 31  1  1  0  0  0
  5 32  1  1  0  0  0
  9 33  1  1  0  0  0
 10 34  1  6  0  0  0
 11 35  1  6  0  0  0
 17 36  1  6  0  0  0
 12 37  1  1  0  0  0
M  END
>  <Mol_ID> (1,733)
3348

>  <Formula> (1,733)
C24H34F6O3

>  <MolWeight> (1,733)
484.5153792

>  <Cat> (1,733)
S7940

>  <Name> (1,733)
NSC12

>  <Synonyms> (1,733)
NSC 172285

>  <Target> (1,733)
FGFR

>  <Form> (1,733)
Free Base

>  <CAS> (1,733)
102586-30-1

>  <URL> (1,733)
http://www.selleckchem.com/products/nsc12.html

$$$$
SRT2183.cdx
csChFnd80/03062013462D

 34 39  0  0  0  0  0  0  0  0999 V2000
    8.1864   12.2028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5864   12.2028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2864   13.4153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5864   14.6277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1864   14.6277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4864   13.4153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4864   10.9904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1864    9.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5864    9.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2864   10.9904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2864    8.5655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5864    7.3531    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6864    8.5655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2864    6.1406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5864    4.9282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2864    3.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6864    3.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3864    4.9282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6864    6.1406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1864    4.9282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3635    6.0608    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0321    5.6282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0321    4.2282    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3635    3.7956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7006    6.0608    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.8777    4.9282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7006    3.7956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2680    2.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8985    2.1730    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8581    3.1098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6457    2.4098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    1.0404    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3291    0.8941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  2  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 15 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 20  2  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 23  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 29  1  0  0  0  0
 32 34  1  6  0  0  0
M  END
>  <Mol_ID> (1,734)
3349

>  <Formula> (1,734)
C27H24N4O2S

>  <MolWeight> (1,734)
468.57006

>  <Cat> (1,734)
S8270

>  <Name> (1,734)
SRT2183

>  <Synonyms> (1,734)
N/A

>  <Target> (1,734)
Sirtuin

>  <Form> (1,734)
Free Base

>  <CAS> (1,734)
1001908-89-9

>  <URL> (1,734)
http://www.selleckchem.com/products/srt2183.html

$$$$
THZ1.cdx
csChFnd80/03062013462D

 43 45  0  0  0  0  0  0  0  0999 V2000
   19.0276   16.4703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6653   15.1180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6552   14.1280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0075   14.4904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.3699   15.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3799   16.8326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.3130   14.7556    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   22.7222   16.2050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.7121   15.2151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3498   13.8628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3397   12.8728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6920   13.2352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0544   14.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0644   15.5774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9774   11.5205    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.9673   10.5306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6050    9.1783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3196   10.8929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2941   12.7804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9871   12.2787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0604   10.8806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4127   10.5183    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.1752   11.6924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7397   12.9143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5656   12.1518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6388   10.7537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8862   10.1181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2527    8.8159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8903    7.4636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8803    6.4737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2326    6.8360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5949    8.1883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5192    5.1261    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.1716    4.7650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1851    5.7515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8105    3.4174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4629    3.0563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1018    1.7087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7542    1.3476    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.3931    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7677    2.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7222   30.5546    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   30.5546    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
  3 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 19  2  0  0  0  0
 20 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 21  1  0  0  0  0
 17 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 17  1  0  0  0  0
 30 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
M  END
>  <Mol_ID> (1,735)
3350

>  <Formula> (1,735)
C31H30Cl3N7O2

>  <MolWeight> (1,735)
638.9746

>  <Cat> (1,735)
S7549

>  <Name> (1,735)
THZ1 2HCl

>  <Synonyms> (1,735)
N/A

>  <Target> (1,735)
CDK

>  <Form> (1,735)
dihydrochloride

>  <CAS> (1,735)
1604810-83-4(free base)

>  <URL> (1,735)
http://www.selleckchem.com/products/thz1.html

$$$$
Monastrol.cdx
csChFnd80/03062013462D

 20 21  0  0  0  0  0  0  0  0999 V2000
    1.2124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8497    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  7  1  0  0  0  0
 10 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (1,736)
3354

>  <Formula> (1,736)
C14H16N2O3S

>  <MolWeight> (1,736)
292.35344

>  <Cat> (1,736)
S8439

>  <Name> (1,736)
Monastrol

>  <Synonyms> (1,736)
N/A

>  <Target> (1,736)
Kinesin

>  <Form> (1,736)
Free Base

>  <CAS> (1,736)
329689-23-8

>  <URL> (1,736)
http://www.selleckchem.com/products/monastrol.html

$$$$
LY3039478.cdx
csChFnd80/03062013462D

 33 35  0  0  0  0  0  0  0  0999 V2000
    2.4249    3.7546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.1546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.8546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    4.6421    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.5546    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    7.0670    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.0570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.6619    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.7546    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    3.0570    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0496    1.6619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    3.7546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    5.1497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    3.0570    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    3.7546    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8310    2.9659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1688    3.3786    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6802    4.6818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9802    5.8942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5959    6.1029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5696    5.1507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6230    1.5864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1177    2.3559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2844    7.4678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9466    7.8805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9203    6.9282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2318    5.5633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0802    4.6818    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.7802    5.8942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0802    7.1067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6802    7.1067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7065    1.0227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6554    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  6  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 15 14  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 15  1  0  0  0  0
 16 22  2  0  0  0  0
 17 23  1  0  0  0  0
 20 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 21  1  0  0  0  0
 18 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 19  1  0  0  0  0
 23 32  1  0  0  0  0
 32 33  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
M  END
>  <Mol_ID> (1,737)
3355

>  <Formula> (1,737)
C22H23F3N4O4

>  <MolWeight> (1,737)
464.4376296

>  <Cat> (1,737)
S7169

>  <Name> (1,737)
LY3039478

>  <Synonyms> (1,737)
N/A

>  <Target> (1,737)
Gamma-secretase

>  <Form> (1,737)
Free Base

>  <CAS> (1,737)
1421438-81-4

>  <URL> (1,737)
http://www.selleckchem.com/products/ly3039478.html

$$$$
S4741 Danshensu.cdx
csChFnd80/03062013462D

 14 14  0  0  0  0  0  0  0  0999 V2000
    7.2214    2.8258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1962    2.1080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0254    2.1230    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1962    0.7026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4175    2.1379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4071    2.8107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6182    2.1080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8293    2.8107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2214    4.2161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4071    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6182    0.7026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0254    0.7474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  5  1  1  0  0  0  0
  9  1  2  0  0  0  0
  2  6  2  0  0  0  0
  4  2  1  0  0  0  0
 12  2  1  0  0  0  0
  8  3  1  0  0  0  0
  3 13  1  6  0  0  0
 14  4  1  0  0  0  0
 10  4  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
 11  7  2  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <Mol_ID> (1,738)
3356

>  <Formula> (1,738)
C9H10O5

>  <MolWeight> (1,738)
198.1727

>  <Cat> (1,738)
S4741

>  <Name> (1,738)
Danshensu

>  <Synonyms> (1,738)
Salvianic acid A

>  <Target> (1,738)
P450

>  <Form> (1,738)
Free Base

>  <CAS> (1,738)
76822-21-4

>  <URL> (1,738)
http://www.selleckchem.com/products/danshensu.html

$$$$
EPZ020411.cdx
csChFnd80/03062013462D

 34 35  0  0  0  0  0  0  0  0999 V2000
   16.2085    4.6406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9085    3.4282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3085    3.4282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0085    4.6406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3085    5.8531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9085    5.8531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0085    2.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4391    0.9368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.4795    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.6919    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4008    2.0694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3376    3.1098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7070    2.8187    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.1396    1.4873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6438    3.8591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0132    3.5681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9500    4.6085    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.3194    4.3174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2085    7.0655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8085    7.0655    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.8185    8.0554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8286    7.0655    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.8185    6.0755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4286    7.0655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7286    8.2779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3286    8.2779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6286    9.4904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3286   10.7028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6286   11.9152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2286   11.9152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5286   10.7028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2286    9.4904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7222   27.4593    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   27.4593    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  7  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
  6 19  1  0  0  0  0
 20 19  1  1  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 20  1  0  0  0  0
 22 24  1  6  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 27  1  0  0  0  0
M  END
>  <Mol_ID> (1,739)
3357

>  <Formula> (1,739)
C25H40Cl2N4O3

>  <MolWeight> (1,739)
515.5161

>  <Cat> (1,739)
S7820

>  <Name> (1,739)
EPZ020411 2HCl

>  <Synonyms> (1,739)
N/A

>  <Target> (1,739)
Histone Methyltransferase

>  <Form> (1,739)
dihydrochloride

>  <CAS> (1,739)
1700663-41-7(free base)

>  <URL> (1,739)
http://www.selleckchem.com/products/epz020411.html

$$$$
S49076.cdx
csChFnd80/03062013462D

 31 35  0  0  0  0  0  0  0  0999 V2000
    4.6406    2.3291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    0.9291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    0.2291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    0.9291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    2.3291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    3.0291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3970    0.4965    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2199    1.6291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3970    2.7617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    3.0291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    2.3291    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8296    4.0932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6199    1.6291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1990    4.3843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    2.8985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.8581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    0.6457    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    0.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6457    4.2680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1098    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2394    3.4475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4518    4.1475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1608    5.5169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7684    5.6633    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7308    3.5781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8634    4.4010    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.1424    3.8315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2750    4.6544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1287    6.0468    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8497    6.6162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7171    5.7933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  1 10  1  0  0  0  0
 10 11  1  0  0  0  0
  9 12  2  0  0  0  0
  8 13  2  0  0  0  0
 12 14  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 11  1  0  0  0  0
 15 19  2  0  0  0  0
 18 20  2  0  0  0  0
 14 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 14  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 26  1  0  0  0  0
M  END
>  <Mol_ID> (1,740)
3359

>  <Formula> (1,740)
C22H22N4O4S

>  <MolWeight> (1,740)
438.49948

>  <Cat> (1,740)
S8404

>  <Name> (1,740)
S49076

>  <Synonyms> (1,740)
N/A

>  <Target> (1,740)
c-Met  & FGFR

>  <Form> (1,740)
Free Base

>  <CAS> (1,740)
1265965-22-7

>  <URL> (1,740)
http://www.selleckchem.com/products/s49076.html

$$$$
LCI699.cdx
csChFnd80/03062013462D

 17 19  0  0  0  0  0  0  0  0999 V2000
    2.9652    7.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0979    7.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6652    9.1544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2652    9.1544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8326    7.8229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326    9.9773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.1544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4326    7.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9652    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7528    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7528    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9652    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1777    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1777    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5404    5.6000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9652    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9652    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  5  1  0  0  0  0
  1  9  1  6  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 10 15  1  0  0  0  0
 12 16  1  0  0  0  0
 16 17  3  0  0  0  0
M  END
>  <Mol_ID> (1,741)
3360

>  <Formula> (1,741)
C13H10FN3

>  <MolWeight> (1,741)
227.2370032

>  <Cat> (1,741)
S7456

>  <Name> (1,741)
LCI699

>  <Synonyms> (1,741)
Osilodrostat

>  <Target> (1,741)
Hydroxylase

>  <Form> (1,741)
Free Base

>  <CAS> (1,741)
928134-65-0

>  <URL> (1,741)
http://www.selleckchem.com/products/lci699.html

$$$$
1400W.cdx
csChFnd80/03062013462D

 15 13  0  0  0  0  0  0  0  0999 V2000
   16.2505    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2505    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4629    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6753    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6753    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4629    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8878    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1002    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.0380    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8256    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6132    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4007    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6132    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7222   20.5611    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   20.5611    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  1  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
M  END
>  <Mol_ID> (1,742)
3363

>  <Formula> (1,742)
C10H17Cl2N3

>  <MolWeight> (1,742)
250.16808

>  <Cat> (1,742)
S8337

>  <Name> (1,742)
1400W 2HCl

>  <Synonyms> (1,742)
N-(3-(Aminomethyl)benzyl)acetamidine

>  <Target> (1,742)
Others

>  <Form> (1,742)
dihydrochloride

>  <CAS> (1,742)
214358-33-5

>  <URL> (1,742)
http://www.selleckchem.com/products/1400w.html

$$$$
ARQ 092.cdx
csChFnd80/03062013462D

 34 38  0  0  0  0  0  0  0  0999 V2000
    3.6331    8.9134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    7.5134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    6.8134    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    7.5134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    8.9134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    9.6134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3894    7.0808    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2123    8.2134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3894    9.3460    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6075    8.2134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3075    7.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7075    7.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4075    8.2134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7075    9.4258    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3075    9.4258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.8158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8206    5.7539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8838    4.7135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3164    3.3820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6858    3.0910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6226    4.1314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1900    5.4628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1169    1.7641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4438    2.1952    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7855    1.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2181    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5496    0.4326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6099   10.6341    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.5158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.8158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.4158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.4158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0161    1.8139    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
  2 16  1  0  0  0  0
  7 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 23  1  0  0  0  0
 15 28  1  0  0  0  0
 16 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 16  1  0  0  0  0
M  END
>  <Mol_ID> (1,743)
3364

>  <Formula> (1,743)
C27H25ClN6

>  <MolWeight> (1,743)
468.9806

>  <Cat> (1,743)
S8339

>  <Name> (1,743)
Miransertib (ARQ 092)HCl

>  <Synonyms> (1,743)
Miransertib

>  <Target> (1,743)
Akt

>  <Form> (1,743)
hydrochloride

>  <CAS> (1,743)
1313883-00-9

>  <URL> (1,743)
http://www.selleckchem.com/products/arq-092.html

$$$$

csChFnd80/03062013462D

  1  0  0  0  0  0  0  0  0  0999 V2000
   30.0250  -27.2750    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
A    1
No structure
M  END
>  <Mol_ID> (1,744)
3365

>  <Formula> (1,744)
R

>  <Cat> (1,744)
S2305

>  <Name> (1,744)
Grape Seed Extract

>  <Synonyms> (1,744)
N/A

>  <Target> (1,744)
Others

>  <CAS> (1,744)
84929-27-1

>  <URL> (1,744)
http://www.selleckchem.com/products/Grape-Seed-Extract.html

$$$$
KRIBB11.cdx
csChFnd80/03062013462D

 21 23  0  0  0  0  0  0  0  0999 V2000
    2.4249    7.8157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.4157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.7157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.4157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.8157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.7157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.4157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.5157    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.0622    9.9157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.8157    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.0622    5.7157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3533    0.1463    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7456    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3150    1.2790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  5  9  1  0  0  0  0
  4 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 17  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <Mol_ID> (1,745)
3367

>  <Formula> (1,745)
C13H12N6O2

>  <MolWeight> (1,745)
284.27338

>  <Cat> (1,745)
S8402

>  <Name> (1,745)
KRIBB11

>  <Synonyms> (1,745)
N/A

>  <Target> (1,745)
HSP (e.g. HSP90)

>  <Form> (1,745)
Free Base

>  <CAS> (1,745)
342639-96-7

>  <URL> (1,745)
http://www.selleckchem.com/products/kribb11.html

$$$$
BP-1-102.cdx
csChFnd80/03062013462D

 43 46  0  0  0  0  0  0  0  0999 V2000
    0.0045   10.4998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0045    9.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2169    8.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4292    9.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4292   10.4998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2169   11.1997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2169   12.5997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4323   13.2812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4237   14.6931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2134   15.3918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   14.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   13.2818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2169    6.9999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4293    6.2999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4293    4.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2170    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2170    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4295    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6417    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6417    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0046    2.0999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4295    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6419    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2170    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6418    6.9999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8542    6.2999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6418    8.3999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0666    6.9999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0666    8.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2791    6.2999    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.4915    5.5999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4915    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9163    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9163    5.5999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7039    6.2999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7039    7.6999    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.1288    6.2999    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.1288    3.5000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2791    3.5000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.7039    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7039    2.1000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.9791    7.5123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5791    5.0875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  7  1  0  0  0  0
  3 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 14 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 40  1  0  0  0  0
 40 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 31  1  0  0  0  0
 35 36  1  0  0  0  0
 34 37  1  0  0  0  0
 33 38  1  0  0  0  0
 32 39  1  0  0  0  0
 40 41  1  0  0  0  0
 30 42  2  0  0  0  0
 30 43  2  0  0  0  0
M  END
>  <Mol_ID> (1,746)
3368

>  <Formula> (1,746)
C29H27F5N2O6S

>  <MolWeight> (1,746)
626.591496

>  <Cat> (1,746)
S7769

>  <Name> (1,746)
BP-1-102

>  <Synonyms> (1,746)
N/A

>  <Target> (1,746)
STAT

>  <Form> (1,746)
Free Base

>  <CAS> (1,746)
1334493-07-0

>  <URL> (1,746)
http://www.selleckchem.com/products/bp-1-102.html

$$$$
OTS514.cdx
csChFnd80/03062013462D

 27 29  0  0  0  0  0  0  0  0999 V2000
    4.2000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    4.8497    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8000    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    7.2746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    2.4249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3306    2.1338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1843    0.7415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4632    0.1720    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4508    1.4747    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  6  0  0  0
  8 10  1  0  0  0  0
  3 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
 16 17  1  0  0  0  0
 14 18  1  0  0  0  0
 12 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 13  1  0  0  0  0
 19 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 20  1  0  0  0  0
 21 26  2  0  0  0  0
M  END
>  <Mol_ID> (1,747)
3370

>  <Formula> (1,747)
C21H21ClN2O2S

>  <MolWeight> (1,747)
400.92164

>  <Cat> (1,747)
S7652

>  <Name> (1,747)
OTS514 hydrochloride

>  <Synonyms> (1,747)
N/A

>  <Target> (1,747)
TOPK

>  <Form> (1,747)
hydrochloride

>  <CAS> (1,747)
1338540-63-8(free base)

>  <URL> (1,747)
http://www.selleckchem.com/products/ots514.html

$$$$
SAR-020106.cdx
csChFnd80/03062013462D

 27 29  0  0  0  0  0  0  0  0999 V2000
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0014    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  8  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
  1 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  6  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
  2 25  1  0  0  0  0
 14 26  1  0  0  0  0
 25 27  3  0  0  0  0
M  END
>  <Mol_ID> (1,748)
3371

>  <Formula> (1,748)
C19H19ClN6O

>  <MolWeight> (1,748)
382.84676

>  <Cat> (1,748)
S7740

>  <Name> (1,748)
SAR-020106

>  <Synonyms> (1,748)
N/A

>  <Target> (1,748)
Chk

>  <Form> (1,748)
Free Base

>  <CAS> (1,748)
1184843-57-9

>  <URL> (1,748)
http://www.selleckchem.com/products/sar-020106.html

$$$$
Importazole.cdx
csChFnd80/03062013462D

 24 27  0  0  0  0  0  0  0  0999 V2000
    0.0000    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    9.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3411    8.5306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    9.5710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5779   10.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2085   10.4923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 11 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 11  1  0  0  0  0
M  END
>  <Mol_ID> (1,749)
3372

>  <Formula> (1,749)
C20H22N4

>  <MolWeight> (1,749)
318.41548

>  <Cat> (1,749)
S8446

>  <Name> (1,749)
Importazole

>  <Synonyms> (1,749)
N/A

>  <Target> (1,749)
Others

>  <Form> (1,749)
Free Base

>  <CAS> (1,749)
662163-81-7

>  <URL> (1,749)
http://www.selleckchem.com/products/importazole.html

$$$$
MI-463.cdx
csChFnd80/03062013462D

 34 38  0  0  0  0  0  0  0  0999 V2000
    0.0000   14.4364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   13.0364    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   12.3364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   13.0364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   14.4364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   15.1364    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564   12.6038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792   13.7364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564   14.8690    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   10.9364    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   10.2364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.8364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.1364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.8364    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   10.2364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   10.9364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9792   13.7364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6792   14.9488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0792   14.9488    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.9792   16.1613    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.3792   16.1613    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.1364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.7364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.0364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.6364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.9364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.6364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.0364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3533    2.5670    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7456    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3150    3.6996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4432    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1432    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4828    6.7340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  3 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 11  1  0  0  0  0
  8 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 14 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 27  1  0  0  0  0
 30 32  1  0  0  0  0
 28 34  1  0  0  0  0
 32 33  3  0  0  0  0
M  END
>  <Mol_ID> (1,750)
3373

>  <Formula> (1,750)
C24H23F3N6S

>  <MolWeight> (1,750)
484.5398296

>  <Cat> (1,750)
S7816

>  <Name> (1,750)
MI-463

>  <Synonyms> (1,750)
N/A

>  <Target> (1,750)
Histone Methyltransferase

>  <Form> (1,750)
Free Base

>  <CAS> (1,750)
1628317-18-9

>  <URL> (1,750)
http://www.selleckchem.com/products/mi-463.html

$$$$
RRx-001.cdx
csChFnd80/03062013462D

 14 14  0  0  0  0  0  0  0  0999 V2000
    3.3356    1.3488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3290    2.3422    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3356    3.3356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3422    2.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    3.3322    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.7146    4.6845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.9698    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.3523    1.3523    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7146    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.7290    2.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4290    3.5547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4290    1.1298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8290    1.1298    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  1  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
M  END
>  <Mol_ID> (1,751)
3374

>  <Formula> (1,751)
C5H6BrN3O5

>  <MolWeight> (1,751)
268.02224

>  <Cat> (1,751)
S8405

>  <Name> (1,751)
RRx-001

>  <Synonyms> (1,751)
N/A

>  <Target> (1,751)
Dehydrogenase

>  <Form> (1,751)
Free Base

>  <CAS> (1,751)
925206-65-1

>  <URL> (1,751)
http://www.selleckchem.com/products/rrx-001.html

$$$$
S8275-eFT-508.cdx
csChFnd80/03062013462D

 25 28  0  0  0  0  0  0  0  0999 V2000
    6.0622    4.4956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.0956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.3956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.0956    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.4956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.1956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8185    2.6630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6414    3.7956    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8185    4.9282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8817    1.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3144    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6838    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6206    1.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1879    2.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.3956    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.0956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.4956    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.1956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.4956    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.0956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.3956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.3956    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.9956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2512    6.2597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.5956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14  7  1  0  0  0  0
  2 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
 20 22  1  0  0  0  0
  3 23  2  0  0  0  0
  9 24  2  0  0  0  0
  6 25  1  0  0  0  0
M  END
>  <Mol_ID> (1,752)
3376

>  <Formula> (1,752)
C17H20N6O2

>  <MolWeight> (1,752)
340.3797

>  <Cat> (1,752)
S8275

>  <Name> (1,752)
eFT-508 (eFT508)

>  <Synonyms> (1,752)
N/A

>  <Target> (1,752)
MNK

>  <Form> (1,752)
Free Base

>  <CAS> (1,752)
1849590-01-7

>  <URL> (1,752)
http://www.selleckchem.com/products/eft-508.html

$$$$
SH5-07 (SH-5-07).cdx
csChFnd80/03062013462D

 43 46  0  0  0  0  0  0  0  0999 V2000
    0.0045   10.4998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0045    9.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2169    8.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4292    9.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4292   10.4998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2169   11.1997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2169   12.5997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4323   13.2812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4237   14.6931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2134   15.3918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   14.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   13.2818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2169    6.9999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4293    6.2999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4293    4.8999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2170    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2170    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4295    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6417    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6417    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4295    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6419    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2170    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6418    6.9999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8542    6.2999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6418    8.3999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0666    6.9999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0666    8.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2791    6.2999    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.4915    5.5999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4915    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9163    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9163    5.5999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7039    6.2999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7039    7.6999    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.1288    6.2999    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.1288    3.5000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2791    3.5000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.7039    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7039    2.1000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.9791    7.5123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5791    5.0875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8501    0.6976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  7  1  0  0  0  0
  3 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 14 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 39  1  0  0  0  0
 39 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 30  1  0  0  0  0
 34 35  1  0  0  0  0
 33 36  1  0  0  0  0
 32 37  1  0  0  0  0
 31 38  1  0  0  0  0
 39 40  1  0  0  0  0
 29 41  2  0  0  0  0
 29 42  2  0  0  0  0
 22 43  1  0  0  0  0
M  END
>  <Mol_ID> (1,753)
3378

>  <Formula> (1,753)
C29H28F5N3O5S

>  <MolWeight> (1,753)
625.606736

>  <Cat> (1,753)
S7923

>  <Name> (1,753)
SH5-07 (SH-5-07)

>  <Synonyms> (1,753)
N/A

>  <Target> (1,753)
STAT

>  <Form> (1,753)
Free Base

>  <CAS> (1,753)
1456632-41-9

>  <URL> (1,753)
http://www.selleckchem.com/products/sh5-07.html

$$$$
S7743-CCT196969.cdx
csChFnd80/03062013462D

 38 42  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0957    4.9572    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4952    4.9191    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9639    6.2383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8541    7.0918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2423    3.8474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3067    6.6345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3212    5.6698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6349    7.9955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6494    7.0307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8544    4.0316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0010    2.9218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5354    1.6278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9232    1.4436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7766    2.5534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  8 11  2  0  0  0  0
  6 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 17 19  1  0  0  0  0
 16 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 23  2  0  0  0  0
 24 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 28 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 28  1  0  0  0  0
 21 38  2  0  0  0  0
M  END
>  <Mol_ID> (1,754)
3379

>  <Formula> (1,754)
C27H24FN7O3

>  <MolWeight> (1,754)
513.5229632

>  <Cat> (1,754)
S7743

>  <Name> (1,754)
CCT196969

>  <Synonyms> (1,754)
N/A

>  <Target> (1,754)
Raf

>  <Form> (1,754)
Free Base

>  <CAS> (1,754)
1163719-56-9

>  <URL> (1,754)
http://www.selleckchem.com/products/cct196969.html

$$$$
LY2857785.cdx
csChFnd80/03062013462D

 33 37  0  0  0  0  0  0  0  0999 V2000
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    8.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   10.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9906    4.9306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3829    4.7843    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9523    6.0632    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0829    3.5718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0538    3.8902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4864    2.5587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6844    4.1813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  1  0  0  0
  3  8  1  6  0  0  0
  8  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
 12 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
 18 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 19  2  0  0  0  0
 23 25  1  0  0  0  0
 22 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
  9 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33  9  1  0  0  0  0
M  END
>  <Mol_ID> (1,755)
3381

>  <Formula> (1,755)
C26H36N6O

>  <MolWeight> (1,755)
448.60364

>  <Cat> (1,755)
S7511

>  <Name> (1,755)
LY2857785

>  <Synonyms> (1,755)
N/A

>  <Target> (1,755)
CDK

>  <Form> (1,755)
Free Base

>  <CAS> (1,755)
1619903-54-6

>  <URL> (1,755)
http://www.selleckchem.com/products/ly2857785.html

$$$$
BH3I-1.cdx
csChFnd80/03062013462D

 22 23  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7038    5.7306    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    6.7710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9406    7.9834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5712    7.6923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5308    8.6291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5100    9.2624    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6871   10.3950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9024    9.4087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7253    8.2761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4718   10.6877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0329    6.6246    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2566   11.6740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2948   10.2487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  3  8  1  0  0  0  0
  7  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  9  1  0  0  0  0
 13 14  2  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 11 20  2  0  0  0  0
 16 21  2  0  0  0  0
 16 22  1  0  0  0  0
M  END
>  <Mol_ID> (1,756)
3382

>  <Formula> (1,756)
C15H14BrNO3S2

>  <MolWeight> (1,756)
400.31056

>  <Cat> (1,756)
S8177

>  <Name> (1,756)
BH3I-1

>  <Synonyms> (1,756)
N/A

>  <Target> (1,756)
Bcl-2

>  <Form> (1,756)
Free Base

>  <CAS> (1,756)
300817-68-9

>  <URL> (1,756)
http://www.selleckchem.com/products/bh3i-1.html

$$$$
CC-122.cdx
csChFnd80/03062013462D

 21 23  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
  7 12  2  0  0  0  0
  3 13  1  0  0  0  0
  8 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 14  1  0  0  0  0
 15 20  2  0  0  0  0
 17 21  2  0  0  0  0
M  END
>  <Mol_ID> (1,757)
3384

>  <Formula> (1,757)
C14H14N4O3

>  <MolWeight> (1,757)
286.28596

>  <Cat> (1,757)
S7892

>  <Name> (1,757)
Avadomide(CC-122)

>  <Synonyms> (1,757)
N/A

>  <Target> (1,757)
E3 Ligase

>  <Form> (1,757)
Free Base

>  <CAS> (1,757)
1015474-32-4

>  <URL> (1,757)
http://www.selleckchem.com/products/cc-122.html

$$$$
BAY 1217389.cdx
csChFnd80/03062013462D

 40 44  0  0  0  0  0  0  0  0999 V2000
    9.7098    8.8548    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7170   10.2577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5138   10.9654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2871   10.2702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2759    8.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4912    8.1596    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0383    8.4133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8722    9.5451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0535   10.6843    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4615    7.0808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5136    6.0423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9380    4.7080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3079    4.4057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2554    5.4445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8288    6.7810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9951    3.6757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7304    3.0730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7418    2.0845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0808    2.7112    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.4426    1.3608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0780    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4305    0.3729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5138   12.3634    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7279   13.0643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7279   14.4604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9395   15.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9395   16.5575    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.4179   13.8457    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.3165   15.4022    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0651    8.1753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8510    8.8763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8512   10.2889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6336   10.9857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4225   10.2816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4254    8.8790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6410    8.1799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2117   10.9806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.2810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2146    8.1800    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6410    6.7819    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  2  2  0  0  0  0
  7 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 20  1  0  0  0  0
  3 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
  5 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 31  1  0  0  0  0
 34 37  1  0  0  0  0
 37 38  1  0  0  0  0
 35 39  1  0  0  0  0
 36 40  1  0  0  0  0
M  END
>  <Mol_ID> (1,758)
3385

>  <Formula> (1,758)
C27H24F5N5O3

>  <MolWeight> (1,758)
561.503176

>  <Cat> (1,758)
S8215

>  <Name> (1,758)
BAY 1217389

>  <Synonyms> (1,758)
N/A

>  <Target> (1,758)
Kinesin

>  <Form> (1,758)
Free Base

>  <CAS> (1,758)
1554458-53-5

>  <URL> (1,758)
http://www.selleckchem.com/products/bay-1217389.html

$$$$
Thiomyristoyl.cdx
csChFnd80/03062013462D

 41 42  0  0  0  0  0  0  0  0999 V2000
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    8.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119   10.5000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  1  0  0  0
 13 15  1  0  0  0  0
 13 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
 23 14  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  1  0  0  0  0
 27 26  1  0  0  0  0
 28 27  1  0  0  0  0
 29 28  1  0  0  0  0
 30 29  1  0  0  0  0
 31 30  1  0  0  0  0
 32 31  1  0  0  0  0
 33 32  1  0  0  0  0
 34 33  1  0  0  0  0
 35 34  1  0  0  0  0
 36 35  1  0  0  0  0
 37 36  1  0  0  0  0
 38 37  1  0  0  0  0
 39 38  1  0  0  0  0
 39 40  1  0  0  0  0
 27 41  2  0  0  0  0
M  END
>  <Mol_ID> (1,759)
3386

>  <Formula> (1,759)
C34H51N3O3S

>  <MolWeight> (1,759)
581.85204

>  <Cat> (1,759)
S8245

>  <Name> (1,759)
Thiomyristoyl

>  <Synonyms> (1,759)
TM

>  <Target> (1,759)
Sirtuin

>  <Form> (1,759)
Free Base

>  <CAS> (1,759)
1429749-41-6

>  <URL> (1,759)
http://www.selleckchem.com/products/thiomyristoyl.html

$$$$
ASP8273 (Naquotinib).cdx
csChFnd80/03062013462D

 42 46  0  0  0  0  0  0  0  0999 V2000
   14.5627    2.1015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3391    2.8041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3390    4.2102    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5588    4.9145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7767    4.2113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7767    2.8189    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1267    2.1041    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5627    0.7015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5588    6.3145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9892    4.9113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7778    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3529    0.0030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2016    4.2113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9145    2.8040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7295    2.1197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4888    2.8360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.2348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7191    4.9482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9165    4.2533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9348    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.0348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0348    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.4348    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.1348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.4348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.1348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7712    7.0145    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.1179    7.4692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1229    8.8498    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7859    9.2798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9627    8.1409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2558    9.6724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5346    9.1026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1099   11.0648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6675    9.9252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3480    5.7388    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  1  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  2  0  0  0  0
 10 13  1  0  0  0  0
  7 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 20  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 26  1  0  0  0  0
 29 32  1  0  0  0  0
 33  9  1  6  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 33  1  0  0  0  0
 35 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  2  0  0  0  0
 39 41  2  0  0  0  0
 33 42  1  1  0  0  0
M  END
>  <Mol_ID> (1,760)
3387

>  <Formula> (1,760)
C30H42N8O3

>  <MolWeight> (1,760)
562.70628

>  <Cat> (1,760)
S8412

>  <Name> (1,760)
ASP8273 (Naquotinib)

>  <Synonyms> (1,760)
N/A

>  <Target> (1,760)
EGFR

>  <Form> (1,760)
Free Base

>  <CAS> (1,760)
1448232-80-1

>  <URL> (1,760)
http://www.selleckchem.com/products/naquotinib-asp8273.html

$$$$
LXR-623 (WAY-252623).cdx
csChFnd80/03062013462D

 29 32  0  0  0  0  0  0  0  0999 V2000
    0.7000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8497    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    4.8497    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0229    3.7171    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3544    4.1497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3544    5.5497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0229    5.9824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5668    3.4497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7792    4.1497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7792    5.5497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5668    6.2497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5903    7.3138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5271    8.3542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0944    9.6857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7250    9.9768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7882    8.9364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2209    7.6049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5668    2.0497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3544    1.3497    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.7792    1.3497    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.5668    0.6497    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2924   11.3083    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  1  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 10  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 14 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 19  1  0  0  0  0
 15 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 22 29  1  0  0  0  0
M  END
>  <Mol_ID> (1,761)
3388

>  <Formula> (1,761)
C21H12ClF5N2

>  <MolWeight> (1,761)
422.778396

>  <Cat> (1,761)
S8390

>  <Name> (1,761)
LXR-623 (WAY-252623)

>  <Synonyms> (1,761)
N/A

>  <Target> (1,761)
Liver X Receptor

>  <Form> (1,761)
Free Base

>  <CAS> (1,761)
875787-07-8

>  <URL> (1,761)
http://www.selleckchem.com/products/lxr-623-way-252623.html

$$$$
ONO-4059 (GS-4059).cdx
csChFnd80/03062013462D

 35 38  0  0  0  0  0  0  0  0999 V2000
    9.2370    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6346    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3318    1.2075    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6356    2.4132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2163    2.4132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5241    1.2143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1389    1.2143    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7245    3.7049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0718    3.7114    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4036    4.1429    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.8381    5.4737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2385    5.4715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6688    4.1391    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.5345    3.3179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8259    4.5752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8259    5.9748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3695    4.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0224    5.4659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6639    5.8160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6925    4.8446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0320    3.4715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3980    3.1212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3381    5.2369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3427    4.2754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6477    2.9213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6652    1.9387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3053    2.3417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9861    4.6803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0019    3.6922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0510    4.6192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2802    2.3201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0987    5.5455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1463    6.4719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4227    0.6363    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  4  9  1  0  0  0  0
 10  9  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
  8 15  1  0  0  0  0
 15  9  1  0  0  0  0
 15 16  2  0  0  0  0
  8 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 24  1  0  0  0  0
 13 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 31 33  3  0  0  0  0
 33 34  1  0  0  0  0
M  END
>  <Mol_ID> (1,762)
3390

>  <Formula> (1,762)
C25H23ClN6O3

>  <MolWeight> (1,762)
490.94152

>  <Cat> (1,762)
S8166

>  <Name> (1,762)
ONO-4059 (GS-4059) hydrochloride

>  <Synonyms> (1,762)
N/A

>  <Target> (1,762)
BTK

>  <Form> (1,762)
hydrochloride

>  <CAS> (1,762)
1439901-97-9

>  <URL> (1,762)
http://www.selleckchem.com/products/ono-4059-gs-4059.html

$$$$
Salermide.cdx
csChFnd80/03062013462D

 30 33  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    9.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    9.1000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4871    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
  9 14  1  0  0  0  0
 13 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 13  1  0  0  0  0
 16 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 24 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 24  1  0  0  0  0
M  END
>  <Mol_ID> (1,763)
3391

>  <Formula> (1,763)
C26H22N2O2

>  <MolWeight> (1,763)
394.46508

>  <Cat> (1,763)
S8460

>  <Name> (1,763)
Salermide

>  <Synonyms> (1,763)
N/A

>  <Target> (1,763)
Sirtuin

>  <Form> (1,763)
Free Base

>  <CAS> (1,763)
1105698-15-4

>  <URL> (1,763)
http://www.selleckchem.com/products/salermide.html

$$$$
YC-1.cdx
csChFnd80/03062013462D

 23 26  0  0  0  0  0  0  0  0999 V2000
    2.3715    8.4507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8020    7.1717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8424    6.2349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0549    6.9349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7638    8.3043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3338    6.3655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4326    6.8806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6249    4.9961    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0172    4.8497    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5867    6.1287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5463    7.0655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9181    6.5613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2092    7.9307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1688    8.8675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8373    8.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7172    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0172    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6172    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9172    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6172    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0172    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7172    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  1  1  0  0  0  0
  4  6  1  0  0  0  0
  2  7  1  0  0  0  0
  6  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  6  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 11  1  0  0  0  0
  9 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
  7 23  1  0  0  0  0
M  END
>  <Mol_ID> (1,764)
3393

>  <Formula> (1,764)
C19H16N2O2

>  <MolWeight> (1,764)
304.34254

>  <Cat> (1,764)
S7958

>  <Name> (1,764)
Lificiguat(YC-1)

>  <Synonyms> (1,764)
N/A

>  <Target> (1,764)
HIF

>  <Form> (1,764)
Free Base

>  <CAS> (1,764)
170632-47-0

>  <URL> (1,764)
http://www.selleckchem.com/products/lificiguat-yc-1.html

$$$$
S8291 Atractylenolide I.cdx
csChFnd80/03062013462D

 18 20  0  0  0  0  0  0  0  0999 V2000
    4.8437    1.3754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8437    2.7807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9815    2.0781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2041    3.1993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2041    0.9569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4219    1.3754    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6327    0.6728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4219    2.7807    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6327    3.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2110    3.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3719    2.0781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2110    4.8737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2110    0.6728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6825    4.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4070    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4219    4.1561    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  5  1  1  0  0  0  0
  7  1  2  0  0  0  0
  4  2  2  0  0  0  0
  9  2  1  0  0  0  0
  3  5  1  0  0  0  0
 11  3  2  0  0  0  0
  3  4  1  0  0  0  0
 14  4  1  0  0  0  0
  6  7  1  0  0  0  0
  8  6  1  0  0  0  0
 13  6  1  0  0  0  0
  6 15  1  6  0  0  0
 10  8  1  0  0  0  0
  8 18  1  1  0  0  0
  8  9  1  0  0  0  0
 12 10  2  0  0  0  0
 16 10  1  0  0  0  0
 17 13  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Mol_ID> (1,765)
3394

>  <Formula> (1,765)
C15H18O2

>  <MolWeight> (1,765)
230.30222

>  <Cat> (1,765)
S8291

>  <Name> (1,765)
Atractylenolide I

>  <Synonyms> (1,765)
N/A

>  <Target> (1,765)
Immunology & Inflammation related

>  <Form> (1,765)
Free Base

>  <CAS> (1,765)
73069-13-3
73069-13-3

>  <URL> (1,765)
http://www.selleckchem.com/products/atractylenolide-i.html

$$$$
ABBV-075 (Mivebresib).cdx
csChFnd80/03062013462D

 32 35  0  0  0  0  0  0  0  0999 V2000
    1.2082    7.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    7.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.3879    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    5.5927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    7.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    8.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    7.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    8.3879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    7.6903    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.5884    8.8985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9836    8.8985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1933    6.4821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    6.9927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.0951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6973    3.8575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9348    2.6833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8158    1.5953    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 17 20  2  0  0  0  0
 17 21  2  0  0  0  0
 11 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 22  2  0  0  0  0
 23 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 24  1  0  0  0  0
 25 31  2  0  0  0  0
 26 32  1  0  0  0  0
M  END
>  <Mol_ID> (1,766)
3395

>  <Formula> (1,766)
C22H19F2N3O4S

>  <MolWeight> (1,766)
459.4657664

>  <Cat> (1,766)
S8400

>  <Name> (1,766)
ABBV-075 (Mivebresib)

>  <Synonyms> (1,766)
N/A

>  <Target> (1,766)
Epigenetic Reader Domain

>  <Form> (1,766)
Free Base

>  <CAS> (1,766)
1445993-26-9

>  <URL> (1,766)
http://www.selleckchem.com/products/mivebresib-abbv-075.html

$$$$
Citarinostat (ACY-241).cdx
csChFnd80/03062013462D

 33 35  0  0  0  0  0  0  0  0999 V2000
    0.0000    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  3  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15  9  1  0  0  0  0
 10 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 10  1  0  0  0  0
 13 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 31 33  1  0  0  0  0
M  END
>  <Mol_ID> (1,767)
3396

>  <Formula> (1,767)
C24H26ClN5O3

>  <MolWeight> (1,767)
467.94794

>  <Cat> (1,767)
S8464

>  <Name> (1,767)
Citarinostat (ACY-241)

>  <Synonyms> (1,767)
HDAC-IN-2

>  <Target> (1,767)
HDAC

>  <Form> (1,767)
Free Base

>  <CAS> (1,767)
1316215-12-9

>  <URL> (1,767)
http://www.selleckchem.com/products/citarinostat-acy-241.html

$$$$
E7449.cdx
csChFnd80/03062013462D

 24 28  0  0  0  0  0  0  0  0999 V2000
    0.0000    9.1958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.7958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.7958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.1958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.8958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.7958    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.1958    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.8958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6958    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6958    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8958    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   11.2958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7836    1.5035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1531    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9163    3.4653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2531    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9531    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2531    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  3 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13  7  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 10 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 15  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 19  1  0  0  0  0
M  END
>  <Mol_ID> (1,768)
3399

>  <Formula> (1,768)
C18H15N5O

>  <MolWeight> (1,768)
317.3446

>  <Cat> (1,768)
S8419

>  <Name> (1,768)
E7449

>  <Synonyms> (1,768)
N/A

>  <Target> (1,768)
PARP

>  <Form> (1,768)
Free Base

>  <CAS> (1,768)
1140964-99-3

>  <URL> (1,768)
http://www.selleckchem.com/products/e7449.html

$$$$
Bioymifi.cdx
csChFnd80/03062013462D

 31 35  0  0  0  0  0  0  0  0999 V2000
    2.1000    1.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    1.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    3.6765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.6765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    2.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4641    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    2.4641    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4229    1.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7544    1.7641    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.7544    3.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4229    3.5967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9903    4.9282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9903    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8870    3.9870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1660    3.4176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4570    2.0482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8494    1.9018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4188    3.1808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3784    4.1176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7882    3.4719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7250    2.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0944    2.7225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5270    4.0540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5902    5.0944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2208    4.8033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8060    4.6234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6597    6.0158    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.2902    6.3069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7208    7.5858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.0184    3.9234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  8  1  0  0  0  0
 12 13  2  0  0  0  0
  9 14  2  0  0  0  0
 11 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 16  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 21  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 25  1  0  0  0  0
 29 30  2  0  0  0  0
 27 31  2  0  0  0  0
M  END
>  <Mol_ID> (1,769)
3401

>  <Formula> (1,769)
C22H12BrN3O4S

>  <MolWeight> (1,769)
494.31738

>  <Cat> (1,769)
S7942

>  <Name> (1,769)
Bioymifi

>  <Synonyms> (1,769)
N/A

>  <Target> (1,769)
TNF-alpha

>  <Form> (1,769)
Free Base

>  <CAS> (1,769)
1420071-30-2

>  <URL> (1,769)
http://www.selleckchem.com/products/bioymifi.html

$$$$
TGR-1202.cdx
csChFnd80/03062013462D

 42 47  0  0  0  0  0  0  0  0999 V2000
    1.2124   11.1712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.7712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.0712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.7712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   11.1712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   11.8712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.0712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    9.7712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   11.1712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   11.8712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   13.2712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   11.8712    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   11.8712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    9.0712    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4870    9.7712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.6712    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870   11.1712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   11.8712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   13.2712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870   13.9712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   13.2712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119   11.1712    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.1420    6.8483    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5746    5.5168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9746    5.5168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4072    6.8483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9114    4.4764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2808    4.7675    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7134    6.0989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7766    7.1393    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7517    4.3842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3594    4.5305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5365    3.3979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1059    2.1189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4982    1.9726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3211    3.1052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1442    3.5442    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2830    0.9863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8907    1.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3213    2.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0678    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4788    3.1449    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
 10 11  2  0  0  0  0
  1 12  1  0  0  0  0
  9 13  1  0  0  0  0
  8 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  6  0  0  0
 13 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 13  1  0  0  0  0
 18 22  1  0  0  0  0
 16 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 16  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 26  1  0  0  0  0
 24 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 31  1  0  0  0  0
 33 37  1  0  0  0  0
 34 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 27 42  1  0  0  0  0
M  END
>  <Mol_ID> (1,770)
3402

>  <Formula> (1,770)
C31H24F3N5O3

>  <MolWeight> (1,770)
571.5491696

>  <Cat> (1,770)
S8194

>  <Name> (1,770)
TGR-1202

>  <Synonyms> (1,770)
Rp-5264

>  <Target> (1,770)
PI3K

>  <Form> (1,770)
Free Base

>  <CAS> (1,770)
1532533-67-7

>  <URL> (1,770)
http://www.selleckchem.com/products/tgr-1202.html

$$$$
Nazartinib (EGF816, NVS-816).cdx
csChFnd80/03062013462D

 35 38  0  0  0  0  0  0  0  0999 V2000
    0.0000    7.6118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.5118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.2118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.6118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.3118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    5.7792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    6.9118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    8.0444    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9792    6.9118    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1890    4.4477    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1771    3.4802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3026    2.0858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4710    1.3146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8024    1.7472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2944    3.0579    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5763    4.2598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6792    8.1242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0792    8.1242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9792    9.3367    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7792    6.9118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1792    6.9118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8792    8.1242    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1792    9.3367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7792    9.3367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8792    5.6994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6887    3.1834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4946    2.0386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2772    4.4537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8890    2.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6948    1.0193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0892    1.1448    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.8950    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6777    2.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1118    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  8 10  1  0  0  0  0
 11  7  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 11  1  0  0  0  0
 10 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 19  1  0  0  0  0
 22 26  1  0  0  0  0
 16 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 28 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
  3 35  1  0  0  0  0
M  END
>  <Mol_ID> (1,771)
3404

>  <Formula> (1,771)
C26H31ClN6O2

>  <MolWeight> (1,771)
495.01634

>  <Cat> (1,771)
S7824

>  <Name> (1,771)
Nazartinib (EGF816, NVS-816)

>  <Synonyms> (1,771)
N/A

>  <Target> (1,771)
EGFR

>  <Form> (1,771)
Free Base

>  <CAS> (1,771)
1508250-71-2

>  <URL> (1,771)
http://www.selleckchem.com/products/nazartinib-egf816-nvs-816.html

$$$$
B02.cdx
csChFnd80/03062013462D

 26 29  0  0  0  0  0  0  0  0999 V2000
    0.0000   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   11.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14  9  2  0  0  0  0
 12 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 10 19  1  0  0  0  0
 11 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 21  1  0  0  0  0
M  END
>  <Mol_ID> (1,772)
3405

>  <Formula> (1,772)
C22H17N3O

>  <MolWeight> (1,772)
339.38988

>  <Cat> (1,772)
S8434

>  <Name> (1,772)
B02

>  <Synonyms> (1,772)
N/A

>  <Target> (1,772)
DNA/RNA Synthesis

>  <Form> (1,772)
Free Base

>  <CAS> (1,772)
1290541-46-6

>  <URL> (1,772)
http://www.selleckchem.com/products/b02.html

$$$$
OTS964.cdx
csChFnd80/03062013462D

 30 31  0  0  0  0  0  0  0  0999 V2000
   11.5565    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9565    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6565    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9565    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5565    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8565    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4565    4.8497    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.7565    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7565    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3565    3.6373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.0565    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7565    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1565    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8565    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1565    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7565    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0565    7.2746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2565    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0565    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7565    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1565    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8565    2.4249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.6871    2.1338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5408    0.7415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8197    0.1720    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   17.8565    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6590    2.4291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6590    4.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7222   27.8705    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   27.8705    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  6  0  0  0
  8 10  1  0  0  0  0
  3 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
 16 17  1  0  0  0  0
 14 18  1  0  0  0  0
 12 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 13  1  0  0  0  0
 19 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 20  1  0  0  0  0
 21 26  2  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
M  END
>  <Mol_ID> (1,773)
3406

>  <Formula> (1,773)
C23H26Cl2N2O2S

>  <MolWeight> (1,773)
465.43574

>  <Cat> (1,773)
S7648

>  <Name> (1,773)
OTS964

>  <Synonyms> (1,773)
N/A

>  <Target> (1,773)
Others

>  <Form> (1,773)
dihydrochloride

>  <CAS> (1,773)
1338545-07-5(HCl salt)

>  <URL> (1,773)
http://www.selleckchem.com/products/ots964.html

$$$$
PD-166866.cdx
csChFnd80/03062013462D

 29 31  0  0  0  0  0  0  0  0999 V2000
    1.2124    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870   11.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   11.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  2 11  1  0  0  0  0
  9 12  1  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 12 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 12  1  0  0  0  0
 24 26  1  0  0  0  0
 22 27  1  0  0  0  0
 27 28  1  0  0  0  0
 26 29  1  0  0  0  0
M  END
>  <Mol_ID> (1,774)
3408

>  <Formula> (1,774)
C20H24N6O3

>  <MolWeight> (1,774)
396.44296

>  <Cat> (1,774)
S8493

>  <Name> (1,774)
PD-166866

>  <Synonyms> (1,774)
N/A

>  <Target> (1,774)
FGFR

>  <Form> (1,774)
Free Base

>  <CAS> (1,774)
192705-79-6

>  <URL> (1,774)
http://www.selleckchem.com/products/pd-166866.html

$$$$
10074-G5.cdx
csChFnd80/03062013462D

 25 28  0  0  0  0  0  0  0  0999 V2000
    1.2124    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9688    6.5674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9688    8.8326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   10.5000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.6373   11.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   11.2000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  5  2  0  0  0  0
  6 10  1  0  0  0  0
  3 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 15 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 20  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
M  END
>  <Mol_ID> (1,775)
3409

>  <Formula> (1,775)
C18H12N4O3

>  <MolWeight> (1,775)
332.31288

>  <Cat> (1,775)
S8426

>  <Name> (1,775)
10074-G5

>  <Synonyms> (1,775)
N/A

>  <Target> (1,775)
c-Myc

>  <Form> (1,775)
Free Base

>  <CAS> (1,775)
413611-93-5

>  <URL> (1,775)
http://www.selleckchem.com/products/10074-g5.html

$$$$
BLU-554.cdx
csChFnd80/03062013462D

 34 37  0  0  0  0  0  0  0  0999 V2000
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    6.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3368    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    7.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.5492    8.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617   10.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  3  9  1  0  0  0  0
  9 10  1  0  0  0  0
  4 11  1  0  0  0  0
  6 12  1  0  0  0  0
  5 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 15 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 16  1  0  0  0  0
 21 23  1  0  0  0  0
 24 23  1  1  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 24  1  0  0  0  0
 29 30  1  1  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 32 34  2  0  0  0  0
M  END
>  <Mol_ID> (1,776)
3410

>  <Formula> (1,776)
C24H24Cl2N4O4

>  <MolWeight> (1,776)
503.37776

>  <Cat> (1,776)
S8503

>  <Name> (1,776)
BLU-554

>  <Synonyms> (1,776)
N/A

>  <Target> (1,776)
FGFR

>  <Form> (1,776)
Free Base

>  <CAS> (1,776)
1707289-21-1

>  <URL> (1,776)
http://www.selleckchem.com/products/blu-554.html

$$$$
LF3.cdx
csChFnd80/03062013462D

 28 30  0  0  0  0  0  0  0  0999 V2000
    3.5000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    3.6373    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    5.0373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    2.2373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    3.6373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    4.8497    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    6.0622    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.8000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9000    4.8497    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2000    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8000    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  3 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 13  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
M  END
>  <Mol_ID> (1,777)
3411

>  <Formula> (1,777)
C20H24N4O2S2

>  <MolWeight> (1,777)
416.56016

>  <Cat> (1,777)
S8474

>  <Name> (1,777)
LF3

>  <Synonyms> (1,777)
N/A

>  <Target> (1,777)
Wnt/beta-catenin

>  <Form> (1,777)
Free Base

>  <CAS> (1,777)
664969-54-4

>  <URL> (1,777)
http://www.selleckchem.com/products/lf3.html

$$$$
NMS-P118.cdx
csChFnd80/03062013462D

 28 31  0  0  0  0  0  0  0  0999 V2000
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    0.2674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3957    3.8595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1826    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8826    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2826    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9826    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2826    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8826    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3778    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0778    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4778    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1778    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4778    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0778    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.8927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.2465    2.2968    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.2465    0.5032    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  2  1  0  0  0  0
  9 10  2  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 11  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 17  1  0  0  0  0
  3 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
  5 26  1  0  0  0  0
 20 27  1  0  0  0  0
 20 28  1  0  0  0  0
M  END
>  <Mol_ID> (1,778)
3412

>  <Formula> (1,778)
C20H24F3N3O2

>  <MolWeight> (1,778)
395.4186696

>  <Cat> (1,778)
S8363

>  <Name> (1,778)
NMS-P118

>  <Synonyms> (1,778)
N/A

>  <Target> (1,778)
PARP

>  <Form> (1,778)
Free Base

>  <CAS> (1,778)
1262417-51-5

>  <URL> (1,778)
http://www.selleckchem.com/products/nms-p118.html

$$$$
Troglitazone (CS-045).cdx
csChFnd80/03062013462D

 31 34  0  0  0  0  0  0  0  0999 V2000
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    5.6000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   14.6956    4.2077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0650    3.9166    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.7650    5.1290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8282    6.1694    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.6552    3.2709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1573    5.2754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  6 11  1  0  0  0  0
  1 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 18  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 25  1  0  0  0  0
 26 30  2  0  0  0  0
 28 31  2  0  0  0  0
M  END
>  <Mol_ID> (1,779)
3413

>  <Formula> (1,779)
C24H27NO5S

>  <MolWeight> (1,779)
441.53988

>  <Cat> (1,779)
S8432

>  <Name> (1,779)
Troglitazone (CS-045)

>  <Synonyms> (1,779)
Rezulin, Romglizone, Prelay, CS-045, CS045, CS 045, Romozin

>  <Target> (1,779)
PPAR

>  <Form> (1,779)
Free Base

>  <CAS> (1,779)
97322-87-7

>  <URL> (1,779)
http://www.selleckchem.com/products/troglitazone-cs-045.html

$$$$
GSK2256098.cdx
csChFnd80/03062013462D

 29 31  0  0  0  0  0  0  0  0999 V2000
    0.0000    8.4756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.4756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.1756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.1756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.4756    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   10.5756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    9.1756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.4756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3756    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1756    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9756    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1756    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5536    2.3062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4904    3.3466    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7904    4.5590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4210    4.2680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3598    5.8380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8447    0.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8043    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1761    0.5042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
  4 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 14 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 21  2  0  0  0  0
 24 26  1  0  0  0  0
 22 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
M  END
>  <Mol_ID> (1,780)
3416

>  <Formula> (1,780)
C20H23ClN6O2

>  <MolWeight> (1,780)
414.88862

>  <Cat> (1,780)
S8523

>  <Name> (1,780)
GSK2256098

>  <Synonyms> (1,780)
GTPL7939

>  <Target> (1,780)
FAK

>  <Form> (1,780)
Free Base

>  <CAS> (1,780)
1224887-10-8

>  <URL> (1,780)
http://www.selleckchem.com/products/gsk2256098.html

$$$$
SRT3025.cdx
csChFnd80/03062013462D

 41 45  0  0  0  0  0  0  0  0999 V2000
    4.6406    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3970    0.2674    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.2199    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3970    2.5326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    2.6694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    0.4166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    0.7077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6199    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3199    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7199    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4199    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7199    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3199    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6199    3.8249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3199    5.0373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6199    6.2497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7199    5.0373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1893    7.5287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1489    8.4655    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.9365    7.7655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2275    6.3961    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6575    8.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5587    7.8198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4955    6.7794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8649    7.0705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8017    6.0301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1711    6.3211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5112    9.7273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2322   10.2967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0996    9.4738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2459    8.0815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5249    7.5120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1001    5.1565    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  1 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 11  1  0  0  0  0
  8 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 24  1  0  0  0  0
 28 30  1  0  0  0  0
 26 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 30 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 30  1  0  0  0  0
M  END
>  <Mol_ID> (1,781)
3417

>  <Formula> (1,781)
C31H32ClN5O2S2

>  <MolWeight> (1,781)
606.20108

>  <Cat> (1,781)
S8481

>  <Name> (1,781)
SRT3025 HCl

>  <Synonyms> (1,781)
N/A

>  <Target> (1,781)
Sirtuin activator

>  <Form> (1,781)
hydrochloride

>  <CAS> (1,781)
2070015-26-6

>  <URL> (1,781)
http://www.selleckchem.com/products/srt3025.html

$$$$
EED226.cdx
csChFnd80/03062013462D

 26 29  0  0  0  0  0  0  0  0999 V2000
    2.4249    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.2124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.0124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.1124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5657    1.9430    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9580    1.7967    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5275    3.0757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.1124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4033    5.5430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3401    6.5834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6401    7.7958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2707    7.5048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.5124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13  8  2  0  0  0  0
  9 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 10  1  0  0  0  0
 11 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 19  1  0  0  0  0
  7 24  2  0  0  0  0
  7 25  2  0  0  0  0
  7 26  1  0  0  0  0
M  END
>  <Mol_ID> (1,782)
3418

>  <Formula> (1,782)
C17H15N5O3S

>  <MolWeight> (1,782)
369.3977

>  <Cat> (1,782)
S8496

>  <Name> (1,782)
EED226

>  <Synonyms> (1,782)
N/A

>  <Target> (1,782)
Epigenetic Reader Domain

>  <Form> (1,782)
Free Base

>  <CAS> (1,782)
2083627-02-3

>  <URL> (1,782)
http://www.selleckchem.com/products/eed226.html

$$$$
PRT-060318 (PRT318).cdx
csChFnd80/03062013462D

 27 27  0  0  0  0  0  0  0  0999 V2000
   11.4177    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4177    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6301    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.8426    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8426    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6301    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6301    8.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4177    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0550    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2674    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.0550    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2053    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2053    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.9928    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9928    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2053    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4177    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4177    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.6301    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4177   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2053   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9928   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9928    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2053    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7804    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7222   33.5837    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   33.5837    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  2 12  1  0  0  0  0
 13 12  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 13  1  0  0  0  0
 18 19  1  1  0  0  0
  8 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24  8  1  0  0  0  0
 23 25  1  0  0  0  0
M  END
>  <Mol_ID> (1,783)
3419

>  <Formula> (1,783)
C18H26Cl2N6O

>  <MolWeight> (1,783)
413.34464

>  <Cat> (1,783)
S7738

>  <Name> (1,783)
PRT-060318 (PRT318)

>  <Synonyms> (1,783)
PRT318

>  <Target> (1,783)
Syk

>  <Form> (1,783)
hydrochloride salt

>  <CAS> (1,783)
1194961-19-7 (free base)

>  <URL> (1,783)
http://www.selleckchem.com/products/prt-060318-prt318-3hcl.html

$$$$
BIX01294 3HCl.cdx
csChFnd80/03062013462D

 39 40  0  0  0  0  0  0  0  0999 V2000
    8.3489    3.2964    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1365    3.9964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1365    5.3964    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3489    6.0964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5613    5.3964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7738    6.0964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9862    5.3964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9862    3.9964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7738    3.2964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5613    3.9964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3489    7.4964    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7116    9.5964    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9240   10.2964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1365    9.5964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1365    8.1964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9240    7.4964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7116    8.1964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4992   10.2964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4992   11.6964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2867   12.3964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2867   13.7964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4992   14.4964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7116   13.7964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7116   12.3964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1986    3.2964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4111    3.9964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1986    6.0964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4111    5.3964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9240    3.2964    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0105    1.9192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0205    0.9292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6180    1.1567    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9180    2.3692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4295    3.6724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7673    4.0850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8294    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7222   18.6578    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   18.6578    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8611    8.9356    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  1 10  2  0  0  0  0
  5 10  1  0  0  0  0
  4 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 12 17  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 19 24  2  0  0  0  0
 18 19  1  0  0  0  0
 12 18  1  0  0  0  0
 11 15  1  0  0  0  0
 25 26  1  0  0  0  0
  8 25  1  0  0  0  0
 27 28  1  0  0  0  0
  7 27  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 29 35  1  0  0  0  0
 32 36  1  0  0  0  0
  2 29  1  0  0  0  0
M  END
>  <Mol_ID> (1,784)
3420

>  <Formula> (1,784)
C28H41Cl3N6O2

>  <MolWeight> (1,784)
600.02314

>  <Cat> (1,784)
S8006

>  <Name> (1,784)
BIX 01294

>  <Synonyms> (1,784)
N/A

>  <Target> (1,784)
Histone Methyltransferase

>  <Form> (1,784)
trihydrochloride

>  <CAS> (1,784)
1392399-03-9

>  <URL> (1,784)
http://www.selleckchem.com/products/bix-01294.html

$$$$
CFI-400945.cdx
csChFnd80/03062013462D

 40 46  0  0  0  0  0  0  0  0999 V2000
    4.8282    4.0388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8282    2.6388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0406    1.9388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2531    2.6388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2531    4.0388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0406    4.7388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5845    2.2062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4074    3.3388    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5845    4.4715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6157    1.9388    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.0172    5.8029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804    6.8433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5130    8.1748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8824    8.4659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3150    9.7974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3782   10.8378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0088   10.5467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5762    9.2152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8109   12.1693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8741   13.2097    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3067   14.5411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3699   15.5815    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0005   15.2905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5679   13.9590    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5047   12.9186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1985   13.6679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8025   16.9130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    1.9388    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9157    0.7264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    3.3312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    3.6222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    1.3694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0062    4.3716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5736    5.7030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2042    5.9941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2674    4.9537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5103    6.7435    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0777    8.0749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6457    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
 10  2  1  6  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 20  1  0  0  0  0
 24 26  1  1  0  0  0
 22 27  1  1  0  0  0
 10 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 10  1  0  0  0  0
 28 30  1  6  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 28 33  1  1  0  0  0
 30 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 31  1  0  0  0  0
 35 38  1  0  0  0  0
 38 39  1  0  0  0  0
 33 40  2  0  0  0  0
M  END
>  <Mol_ID> (1,785)
3421

>  <Formula> (1,785)
C33H34N4O3

>  <MolWeight> (1,785)
534.64806

>  <Cat> (1,785)
S7552

>  <Name> (1,785)
CFI-400945

>  <Synonyms> (1,785)
N/A

>  <Target> (1,785)
PLK

>  <Form> (1,785)
Free Base

>  <CAS> (1,785)
1338806-73-7

>  <URL> (1,785)
http://www.selleckchem.com/products/cfi-400945.html

$$$$
BAY-876.cdx
csChFnd80/03062013462D

 36 39  0  0  0  0  0  0  0  0999 V2000
    8.6453    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6453    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4329    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2205    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2205    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4329    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0080    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7956    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7956    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0080    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0080    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8578    1.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5831    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3707    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5831    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2205    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7956    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7956    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9282    8.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4956    9.8544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0956    9.8544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6630    8.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3315    8.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7641    6.7588    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.6577    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8989    9.4218    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2597    8.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3185   10.9870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7108   10.8407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2802    9.5617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6726    9.4154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4955   10.5480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9260   11.8269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5337   11.9733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8878   10.4016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2801   10.2553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
 10 11  1  0  0  0  0
  2 12  1  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 11 16  2  0  0  0  0
 11 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 18  1  0  0  0  0
 22 23  1  0  0  0  0
 19 27  1  0  0  0  0
 20 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 29  1  0  0  0  0
 32 35  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 35 36  3  0  0  0  0
M  END
>  <Mol_ID> (1,786)
3422

>  <Formula> (1,786)
C24H16F4N6O2

>  <MolWeight> (1,786)
496.4164528

>  <Cat> (1,786)
S8452

>  <Name> (1,786)
BAY-876

>  <Synonyms> (1,786)
N/A

>  <Target> (1,786)
GLUT

>  <Form> (1,786)
Free Base

>  <CAS> (1,786)
1799753-84-6

>  <URL> (1,786)
http://www.selleckchem.com/products/bay-876.html

$$$$
YU238259.cdx
csChFnd80/03062013462D

 31 33  0  0  0  0  0  0  0  0999 V2000
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 22  1  0  0  0  0
  7 28  1  0  0  0  0
 25 29  1  0  0  0  0
  8 30  2  0  0  0  0
  8 31  2  0  0  0  0
M  END
>  <Mol_ID> (1,787)
3424

>  <Formula> (1,787)
C22H22ClN3O4S

>  <MolWeight> (1,787)
459.94578

>  <Cat> (1,787)
S8379

>  <Name> (1,787)
YU238259

>  <Synonyms> (1,787)
N/A

>  <Target> (1,787)
DNA-PK

>  <Form> (1,787)
Free Base

>  <CAS> (1,787)
1943733-16-1

>  <URL> (1,787)
http://www.selleckchem.com/products/yu238259.html

$$$$
DAPTA.cdx
csChFnd80/03062013462D

 64 64  0  0  0  0  0  0  0  0999 V2000
   23.0363    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   23.0363    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.2487    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2487    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4611    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.2487    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.2487    7.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4517    5.6055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.6114    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.6736    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   25.4609    8.4156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6641    6.3055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6736    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   27.8860    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6651    7.7203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4611    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8860    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.0985    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.8860    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.8796    8.4215    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.9741    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    5.6000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3368    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3368    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.6000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.9000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.8000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.6736    4.9000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  2  0  0  0  0
 13  7  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  2  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  6  0  0  0
 13 18  1  0  0  0  0
 13 19  1  0  0  0  0
 14 20  2  0  0  0  0
 15 20  1  0  0  0  0
 16 21  1  0  0  0  0
 17 22  1  0  0  0  0
 18 23  1  0  0  0  0
 18 24  1  6  0  0  0
 19 25  1  0  0  0  0
 19 26  2  0  0  0  0
 20 27  1  0  0  0  0
 21 28  1  0  0  0  0
 21 29  2  0  0  0  0
 22 30  1  0  0  0  0
 22 31  2  0  0  0  0
 28 32  1  0  0  0  0
 28 33  1  0  0  0  0
 32 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 36  1  1  0  0  0
 34 37  1  0  0  0  0
 34 38  2  0  0  0  0
 37 39  1  0  0  0  0
 37 40  1  0  0  0  0
 39 41  1  0  0  0  0
 40 42  1  0  0  0  0
 40 43  1  6  0  0  0
 41 44  1  0  0  0  0
 41 45  2  0  0  0  0
 44 46  1  0  0  0  0
 44 47  1  0  0  0  0
 46 48  1  0  0  0  0
 47 49  1  0  0  0  0
 47 50  1  1  0  0  0
 48 51  1  0  0  0  0
 48 52  2  0  0  0  0
 51 53  1  0  0  0  0
 51 54  1  6  0  0  0
 53 55  1  0  0  0  0
 54 56  1  0  0  0  0
 55 57  1  0  0  0  0
 55 58  2  0  0  0  0
 57 59  1  6  0  0  0
 57 60  1  0  0  0  0
 44 61  1  6  0  0  0
 37 62  1  1  0  0  0
 28 63  1  6  0  0  0
 13 64  1  1  0  0  0
M  END
>  <Mol_ID> (1,788)
3426

>  <Formula> (1,788)
C35H56N10O15

>  <MolWeight> (1,788)
856.87714

>  <Cat> (1,788)
S8501

>  <Name> (1,788)
DAPTA

>  <Synonyms> (1,788)
D-Ala-peptide T-amide, peptide T

>  <Target> (1,788)
gp120 Bal-CCR5,CM235-CCR5

>  <Form> (1,788)
free base

>  <CAS> (1,788)
106362-34-9

>  <URL> (1,788)
http://www.selleckchem.com/products/dapta.html

$$$$
VLX1570.cdx
csChFnd80/03062013462D

 34 36  0  0  0  0  0  0  0  0999 V2000
    2.3987    6.8104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2014    5.4244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3002    4.5609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6003    5.0804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7995    6.4684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7045    7.3372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3019    7.6806    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0000    7.1659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5072    9.0655    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.8994    4.9097    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.1014    6.9831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1982    6.1129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9039    4.7574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7834    3.6682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1834    3.6768    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0496    4.7767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7121    6.1623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4646    6.7393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4480    8.1392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7934    7.0516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1041    6.5598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3336    5.1787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6444    4.6869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7257    5.5762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4784    6.9798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1855    7.4491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5505    7.8801    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   15.3069    9.2588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8663    7.4018    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   16.0388    5.0908    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.7986    2.4192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0170    1.2576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1953    2.3231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6322    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  2 10  1  0  0  0  0
  5 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 12  1  0  0  0  0
 18 19  2  0  0  0  0
 17 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 21  1  0  0  0  0
 25 27  1  0  0  0  0
 24 30  1  0  0  0  0
 15 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 32 34  2  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
M  END
>  <Mol_ID> (1,789)
3427

>  <Formula> (1,789)
C23H17F2N3O6

>  <MolWeight> (1,789)
469.3943864

>  <Cat> (1,789)
S8288

>  <Name> (1,789)
VLX1570

>  <Synonyms> (1,789)
N/A

>  <Target> (1,789)
DUB

>  <Form> (1,789)
free base

>  <CAS> (1,789)
1431280-51-1

>  <URL> (1,789)
http://www.selleckchem.com/products/vlx1570.html

$$$$
KPT-8602.cdx
csChFnd80/03062013462D

 30 32  0  0  0  0  0  0  0  0999 V2000
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3411    5.0306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    6.0710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5779    7.2834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2085    6.9923    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1474    8.5624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5397    8.7087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1091    9.9877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5014   10.1340    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2862   11.1203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3626    7.5761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7932    6.2971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6161    5.1645    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0084    5.3108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5778    6.5898    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7549    7.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  5 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 15  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 21 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 25  1  0  0  0  0
M  END
>  <Mol_ID> (1,790)
3428

>  <Formula> (1,790)
C17H10F6N6O

>  <MolWeight> (1,790)
428.2913192

>  <Cat> (1,790)
S8397

>  <Name> (1,790)
KPT-8602

>  <Synonyms> (1,790)
Eltanexor

>  <Target> (1,790)
XPO1

>  <Form> (1,790)
free base

>  <CAS> (1,790)
1642300-52-4

>  <URL> (1,790)
http://www.selleckchem.com/products/kpt-8602.html

$$$$
TAS-102.cdx
csChFnd80/03062013462D

 57 59  0  0  0  0  0  0  0  0999 V2000
    1.2124    8.1558    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.7558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.0558    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.7558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.1558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.8558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   10.2558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.0558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.6558    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    8.8558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.1558    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   10.2558    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    9.5558    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2922    3.8329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7249    2.5014    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1249    2.5014    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5575    3.8329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9020    1.3688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4714    0.0898    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9478    1.3688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9448    8.0660    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9448    6.6660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1572    5.9660    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3696    6.6660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3696    8.0660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1572    8.7660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1572   10.1660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7323    5.9660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1572    4.5660    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.5821    8.7660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7945    8.0660    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.5821   10.1660    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.7945    9.4660    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.0246    3.7431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4572    2.4116    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.8572    2.4116    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.2898    3.7431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6343    1.2790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2037    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6801    1.2790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7924    6.5808    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.7924    5.1808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0049    4.4808    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.2173    5.1808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2173    6.5808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0049    7.2808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0049    8.6808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5800    4.4808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.4297    7.2808    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   18.4297    4.4808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6422    5.1808    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.9211    4.6114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8579    5.6518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1579    6.8642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7885    6.5731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2122    3.2420    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.8423    1.6377    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  2  0  0  0  0
  2  8  2  0  0  0  0
  9  3  1  1  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17  9  1  0  0  0  0
 15 18  1  1  0  0  0
 18 19  1  0  0  0  0
 16 20  1  6  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 21  1  0  0  0  0
 26 27  2  0  0  0  0
 22 28  2  0  0  0  0
 29 23  1  1  0  0  0
 25 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
 29 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 29  1  0  0  0  0
 35 38  1  1  0  0  0
 38 39  1  0  0  0  0
 36 40  1  6  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 46 41  1  0  0  0  0
 46 47  2  0  0  0  0
 42 48  2  0  0  0  0
 45 49  1  0  0  0  0
 44 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 51  1  0  0  0  0
 52 56  2  0  0  0  0
M  END
>  <Mol_ID> (1,791)
3429

>  <Formula> (1,791)
C29H34Cl2F6N8O12

>  <MolWeight> (1,791)
871.5230792

>  <Cat> (1,791)
S8539

>  <Name> (1,791)
TAS-102

>  <Synonyms> (1,791)
N/A

>  <Target> (1,791)
others

>  <Form> (1,791)
hydrochloride

>  <CAS> (1,791)
733030-01-8

>  <URL> (1,791)
http://www.selleckchem.com/products/tas-102.html

$$$$
ARS-853.cdx
csChFnd80/03062013462D

 30 33  0  0  0  0  0  0  0  0999 V2000
    2.4249    5.1899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.7899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.0899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.7899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.1899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.8899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.0899    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.0899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.8899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.8899    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.1899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.8899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.1899    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.2899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.7899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.0899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    3.7899    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    5.1899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    5.8899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    3.0899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6991    1.7377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0514    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.6891    3.4523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2639    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4763    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6887    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2639    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.1899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    7.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    7.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  4  8  1  0  0  0  0
  1  9  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 13  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 20  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 24 27  2  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30  9  1  0  0  0  0
M  END
>  <Mol_ID> (1,792)
3430

>  <Formula> (1,792)
C22H29ClN4O3

>  <MolWeight> (1,792)
432.94366

>  <Cat> (1,792)
S8156

>  <Name> (1,792)
ARS-853 (ARS853)

>  <Synonyms> (1,792)
N/A

>  <Target> (1,792)
K-Ras(G12C)

>  <Form> (1,792)
free base

>  <CAS> (1,792)
1629268-00-3

>  <URL> (1,792)
http://www.selleckchem.com/products/ars-853.html

$$$$
AZD5582.cdx
csChFnd80/03062013462D

 74 81  0  0  0  0  0  0  0  0999 V2000
    4.8497   12.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   11.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   10.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   11.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   12.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   13.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    9.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746    8.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.6000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373   10.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    9.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7660    8.7306    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7028    9.7710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0028   10.9834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6334   10.6924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0571    7.3612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0167    6.4244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3886    6.9286    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6796    5.5592    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7429    4.5187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4429    3.3063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8123    3.5974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9586    4.9897    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3429    4.5187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6429    3.3063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3429    2.0939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7429    2.0939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1710    5.6897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3835    4.9897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5959    5.6897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8069    6.3897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0179    7.0897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2266    7.7897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4376    8.4921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6514    7.7944    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.8624    8.4968    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   25.1425    7.9299    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   26.0773    8.9721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3749   10.1832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0061    9.8894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4773    8.9721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.1749   10.1832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4773   11.3942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0773   11.3942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4363    6.5610    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.7686    6.1310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8072    7.0698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.0624    4.7622    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   26.1276    3.7199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8300    2.5089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.1988    2.8026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3424    4.1953    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.5535    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.5508    6.2976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.7673    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   30.7700    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.9784    4.9024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.5569    2.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.5569    0.7012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7700    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.9832    0.7012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.9832    2.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.1922    4.2047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.1949    2.8047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.4032    4.9071    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   34.4005    6.3071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.6170    4.2095    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   36.8281    4.9119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  7  3  1  1  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  6  0  0  0
 13 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 16  1  0  0  0  0
 18 22  1  1  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 25 24  1  6  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 25  1  0  0  0  0
 26 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 27  1  0  0  0  0
 29 34  1  6  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  3  0  0  0  0
 37 38  1  0  0  0  0
 38 39  3  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 42 41  1  6  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 46 42  1  0  0  0  0
 44 47  1  0  0  0  0
 47 48  2  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 50 45  1  0  0  0  0
 43 51  1  6  0  0  0
 51 52  1  0  0  0  0
 52 53  2  0  0  0  0
 54 52  1  1  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 54  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  2  0  0  0  0
 59 61  1  0  0  0  0
 61 62  1  1  0  0  0
 61 63  1  0  0  0  0
 62 64  1  0  0  0  0
 64 65  1  0  0  0  0
 65 66  1  0  0  0  0
 66 67  1  0  0  0  0
 67 68  1  0  0  0  0
 68 62  1  0  0  0  0
 63 69  1  0  0  0  0
 69 70  2  0  0  0  0
 69 71  1  0  0  0  0
 71 72  1  6  0  0  0
 71 73  1  0  0  0  0
 73 74  1  0  0  0  0
M  END
>  <Mol_ID> (1,793)
3431

>  <Formula> (1,793)
C58H78N8O8

>  <MolWeight> (1,793)
1015.28872

>  <Cat> (1,793)
S7362

>  <Name> (1,793)
AZD5582

>  <Synonyms> (1,793)
N/A

>  <Target> (1,793)
cIAP, XIAP,  cIAP2

>  <Form> (1,793)
free base

>  <CAS> (1,793)
1258392-53-8

>  <URL> (1,793)
http://www.selleckchem.com/products/azd5582.html

$$$$
CRT0066101.cdx
csChFnd80/03062013462D

 27 27  0  0  0  0  0  0  0  0999 V2000
    7.1577    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1577    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3701    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5826    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5826    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3701    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3701    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5826    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5826    8.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3701    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1577    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7950    9.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7950    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7950    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0074    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2199    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2199    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0074    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5826    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4323    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7113    2.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6480    3.2710    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.9480    4.4834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5786    4.1923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5175    5.7624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7222   31.0042    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   31.0042    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  1  0  0  0
 10 11  1  0  0  0  0
  9 12  1  0  0  0  0
  4 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 14 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 20  2  0  0  0  0
 23 25  1  0  0  0  0
M  END
>  <Mol_ID> (1,794)
3432

>  <Formula> (1,794)
C18H24Cl2N6O

>  <MolWeight> (1,794)
411.32876

>  <Cat> (1,794)
S8366

>  <Name> (1,794)
CRT0066101

>  <Synonyms> (1,794)
N/A

>  <Target> (1,794)
PKD1,PKD3,PKD2

>  <Form> (1,794)
dihydrochloride 

>  <CAS> (1,794)
1883545-60-5

>  <URL> (1,794)
http://www.selleckchem.com/products/crt0066101.html

$$$$
LTURM34.cdx
csChFnd80/03062013462D

 30 35  0  0  0  0  0  0  0  0999 V2000
    0.0000    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    5.8674    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    8.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9716    7.1463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5410    8.4253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7181    9.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3258    9.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  9  1  0  0  0  0
  3 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 19  1  0  0  0  0
 20 24  2  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 25  1  0  0  0  0
M  END
>  <Mol_ID> (1,795)
3433

>  <Formula> (1,795)
C24H18N2O3S

>  <MolWeight> (1,795)
414.47632

>  <Cat> (1,795)
S8427

>  <Name> (1,795)
LTURM34

>  <Synonyms> (1,795)
N/A

>  <Target> (1,795)
DNA-PK

>  <Form> (1,795)
free base

>  <CAS> (1,795)
1879887-96-3

>  <URL> (1,795)
http://www.selleckchem.com/products/lturm34.html

$$$$
AD80.cdx
csChFnd80/03062013462D

 34 37  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.2045    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1045    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7563    2.3719    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    3.5045    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7563    4.6371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3045    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1890    5.9686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1890    1.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2522    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5584    0.7493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5584    6.2597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9910    7.5912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0542    8.6316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6848    8.3405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2522    7.0090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4868    9.9630    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8563   10.2541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2889   11.5856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7930    9.2137    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1624    9.5048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0992    8.4644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4686    8.7555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9013   10.0869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9645   11.1274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5951   10.8363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6583   11.8767    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.4054    7.7151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9728    6.3836    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.7748    8.0061    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.3954    6.7251    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  6 10  1  0  0  0  0
  9 11  1  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 11 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 11  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 24  1  0  0  0  0
 29 30  1  0  0  0  0
 26 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
M  END
>  <Mol_ID> (1,796)
3437

>  <Formula> (1,796)
C22H19F4N7O

>  <MolWeight> (1,796)
473.4261728

>  <Cat> (1,796)
S8518

>  <Name> (1,796)
AD80

>  <Synonyms> (1,796)
N/A

>  <Target> (1,796)
Raf,Src,S6 Kinase,RET V804M,RET V804L,RET wt

>  <Form> (1,796)
free base

>  <CAS> (1,796)
1384071-99-1

>  <URL> (1,796)
http://www.selleckchem.com/products/ad80.html

$$$$
AUNP-12.cdx
csChFnd80/03062013462D

232235  0  0  0  0  0  0  0  0999 V2000
    6.0622    4.9828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3828    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    7.0828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.0828    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.4828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.1828    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373   10.5828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.4828    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   11.2828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.1828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.4828    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   10.5828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   13.3828    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497   12.6828    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622   13.3828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   11.2828    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   14.7828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   12.6828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   14.7828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   10.5828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   11.2828    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4870   10.5828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   12.6828    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    9.1828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    9.1828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    9.1828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119   10.5828    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1244   11.2828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   11.2828    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368   10.5828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    8.4828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    7.0828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    6.3828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492   12.6828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368   13.3828    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3368   14.7828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244   12.6828    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244   15.4828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617   13.3828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368   17.5828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492   16.8828    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.7617   17.5828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492   15.4828    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741   16.8828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368   18.9828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244   19.6828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244   21.0828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368   21.7828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492   21.0828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492   19.6828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617   18.9828    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741   19.6828    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   18.1865   18.9828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238   19.6828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114   18.9828    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.6114   17.5828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990   19.6828    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990   16.8828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.0363   18.9828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0363   17.5828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2487   16.8828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4611   17.5828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4611   18.9828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2487   19.6828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114   14.7828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238   15.4828    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.0363   14.7828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238   16.8828    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.0363   13.3828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238   11.2828    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.0363   10.5828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0363    9.1828    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.2487   11.2828    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114   13.3828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238   12.6828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4611   13.3828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4611   14.7828    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   26.6736   15.4828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2487   15.4828    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.6736   16.8828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.2487   12.6828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6736   12.6828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741   21.0828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617   21.7828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617   23.1828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492   23.8828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492   25.2828    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865   17.5828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492   28.0828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617   27.3828    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.9741   28.0828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617   25.9828    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865   27.3828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368   27.3828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368   25.9828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244   25.2828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119   25.9828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119   27.3828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244   28.0828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865   31.5828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865   30.1828    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.3990   29.4828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741   29.4828    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114   30.1828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990   32.2828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114   25.9828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114   27.3828    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.8238   28.0828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990   28.0828    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.0363   27.3828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238   25.2828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238   23.8828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114   23.1828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.0363   23.1828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.2487   29.4828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0363   30.1828    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.0363   31.5828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238   29.4828    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238   32.2828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.2487   28.0828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.0363   34.3828    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   24.2487   33.6828    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   25.4611   34.3828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2487   32.2828    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.4611   35.7828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.0363   35.7828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238   33.6828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.8860   35.7828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8860   34.3828    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   29.0985   33.6828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6736   33.6828    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.3109   34.3828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.0985   36.4828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.3109   35.7828    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.0985   37.8828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.5233   32.2828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.3109   31.5828    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   30.3109   30.1828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.0985   32.2828    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.0985   29.4828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.5233   33.6828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.0985   16.8828    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   29.0985   15.4828    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   30.3109   14.7828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8860   14.7828    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   31.5233   15.4828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.3109   17.5828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8860   17.5828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.7358   13.3828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.5233   12.6828    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   31.5233   11.2828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.3109   13.3828    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   32.7358   10.5828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.7358   14.7828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.9482   15.4828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.9482   16.8828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   35.1606   14.7828    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.0985    8.4828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.3109    9.1828    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   31.5233    8.4828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.3109   10.5828    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   32.7358    9.1828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.8860    9.1828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6736    8.4828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8860   10.5828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.7358    4.9828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.7358    6.3828    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   31.5233    7.0828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.9482    7.0828    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.3109    6.3828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   38.5888    7.5537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.8888    8.7662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.3731    7.0828    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   35.1606    6.3828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.6520    6.5133    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   35.1606    4.9828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   36.5194    8.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.6577    3.4293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.2954    4.7816    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   37.9431    5.1439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.2854    5.7715    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   36.9532    4.1540    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   41.0100    3.0669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.3724    1.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.7247    1.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.0870    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   43.9799    6.0368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.6276    6.3991    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   41.6376    5.4092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.2652    7.7514    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   42.0000    4.0569    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   43.8828   11.0836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.8929   10.0937    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   43.2552    8.7414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.5406   10.4560    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   44.6075    8.3790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   45.2351   10.7213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   46.2250   11.7112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.8627   13.0635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   47.5773   11.3489    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   38.8360   11.1807    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   39.8259   12.1707    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   41.1782   11.8083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.4636   13.5230    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   42.1682   12.7983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   39.1983    9.8284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.5506    9.4661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.4837   11.5431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.0811   16.8552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.0912   15.8652    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   40.4535   14.5129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.7389   16.2276    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   41.8058   14.1506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   42.4334   16.4928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.7958   15.1405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.1481   14.7782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.5104   13.4259    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   36.6619   19.2945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.0242   17.9422    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   38.3765   17.5798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.0343   16.9522    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   39.3665   18.5698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   37.6518   20.2844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.2895   21.6367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.9372   21.9991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   38.2794   22.6267    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.6820   17.3146    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.3828    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   31.5233   29.4828    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 10  3  1  0  0  0  0
 18  9  1  0  0  0  0
 25 17  1  0  0  0  0
 31 24  1  0  0  0  0
 40 30  1  0  0  0  0
 46 39  1  0  0  0  0
 54 45  1  0  0  0  0
 55 54  1  0  0  0  0
 56 55  1  0  0  0  0
 60 56  1  0  0  0  0
 71 59  1  0  0  0  0
 82 70  1  0  0  0  0
 55 86  1  0  0  0  0
 86 87  1  0  0  0  0
 87 88  1  0  0  0  0
 88 89  1  0  0  0  0
 89 90  1  0  0  0  0
 56 91  2  0  0  0  0
 90 95  1  0  0  0  0
106 94  1  0  0  0  0
112105  1  0  0  0  0
121111  1  0  0  0  0
127120  1  0  0  0  0
134126  1  0  0  0  0
142133  1  0  0  0  0
148 81  1  0  0  0  0
155147  1  0  0  0  0
164154  1  0  0  0  0
171163  1  0  0  0  0
177172  1  0  0  0  0
183178  1  0  0  0  0
192184  1  0  0  0  0
197193  1  0  0  0  0
206198  1  0  0  0  0
214207  1  0  0  0  0
223215  1  0  0  0  0
230224  1  0  0  0  0
  4231  1  0  0  0  0
141232  1  0  0  0  0
  3  5  2  0  0  0  0
  2  4  1  1  0  0  0
  2  3  1  0  0  0  0
  2  1  1  0  0  0  0
  1  6  1  0  0  0  0
  9 11  2  0  0  0  0
  8 10  1  1  0  0  0
  8  9  1  0  0  0  0
  8  7  1  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 17 19  2  0  0  0  0
 16 18  1  1  0  0  0
 16 17  1  0  0  0  0
 16 15  1  0  0  0  0
 15 20  1  0  0  0  0
 15 21  1  6  0  0  0
 24 26  2  0  0  0  0
 23 25  1  6  0  0  0
 23 24  1  0  0  0  0
 23 22  1  0  0  0  0
 22 27  1  0  0  0  0
 30 32  2  0  0  0  0
 29 31  1  6  0  0  0
 29 30  1  0  0  0  0
 29 28  1  0  0  0  0
 28 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 39 41  2  0  0  0  0
 38 40  1  6  0  0  0
 38 39  1  0  0  0  0
 38 37  1  0  0  0  0
 37 42  1  0  0  0  0
 44 43  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  1  0  0  0
 45 47  2  0  0  0  0
 43 48  1  0  0  0  0
 48 49  2  0  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 51 52  1  0  0  0  0
 52 53  2  0  0  0  0
 48 53  1  0  0  0  0
 58 57  1  0  0  0  0
 58 59  1  0  0  0  0
 58 60  1  1  0  0  0
 59 61  2  0  0  0  0
 57 62  1  0  0  0  0
 62 63  2  0  0  0  0
 63 64  1  0  0  0  0
 64 65  2  0  0  0  0
 65 66  1  0  0  0  0
 66 67  2  0  0  0  0
 62 67  1  0  0  0  0
 70 72  2  0  0  0  0
 69 71  1  6  0  0  0
 69 70  1  0  0  0  0
 69 68  1  0  0  0  0
 73 78  1  0  0  0  0
 73 74  1  0  0  0  0
 74 75  2  0  0  0  0
 74 76  1  0  0  0  0
 68 77  1  0  0  0  0
 77 78  1  0  0  0  0
 81 83  2  0  0  0  0
 80 82  1  6  0  0  0
 80 81  1  0  0  0  0
 80 79  1  0  0  0  0
 79 84  1  0  0  0  0
 79 85  1  0  0  0  0
 93 92  1  0  0  0  0
 93 94  1  0  0  0  0
 93 95  1  1  0  0  0
 94 96  2  0  0  0  0
 92 97  1  0  0  0  0
 97 98  2  0  0  0  0
 98 99  1  0  0  0  0
 99100  2  0  0  0  0
100101  1  0  0  0  0
101102  2  0  0  0  0
 97102  1  0  0  0  0
105107  2  0  0  0  0
104106  1  1  0  0  0
104105  1  0  0  0  0
104103  1  0  0  0  0
103108  1  0  0  0  0
111113  2  0  0  0  0
110112  1  6  0  0  0
110111  1  0  0  0  0
110109  1  0  0  0  0
109114  1  0  0  0  0
114115  1  0  0  0  0
115116  2  0  0  0  0
115117  1  0  0  0  0
120122  2  0  0  0  0
119121  1  6  0  0  0
119120  1  0  0  0  0
119118  1  0  0  0  0
118123  1  0  0  0  0
126128  2  0  0  0  0
125127  1  1  0  0  0
125126  1  0  0  0  0
125124  1  0  0  0  0
124129  1  0  0  0  0
124130  1  1  0  0  0
133135  2  0  0  0  0
132134  1  1  0  0  0
132133  1  0  0  0  0
132131  1  0  0  0  0
131136  1  0  0  0  0
136137  1  0  0  0  0
136138  2  0  0  0  0
141143  2  0  0  0  0
140142  1  1  0  0  0
140141  1  0  0  0  0
140139  1  0  0  0  0
139144  1  0  0  0  0
147149  2  0  0  0  0
146148  1  1  0  0  0
146147  1  0  0  0  0
146145  1  0  0  0  0
145150  1  0  0  0  0
145151  1  1  0  0  0
154156  2  0  0  0  0
153155  1  1  0  0  0
153154  1  0  0  0  0
153152  1  0  0  0  0
152157  1  0  0  0  0
157158  1  0  0  0  0
158159  2  0  0  0  0
158160  1  0  0  0  0
163165  2  0  0  0  0
162164  1  6  0  0  0
162163  1  0  0  0  0
162161  1  0  0  0  0
161166  1  0  0  0  0
166167  1  0  0  0  0
166168  1  0  0  0  0
170169  1  6  0  0  0
170171  1  0  0  0  0
170172  1  0  0  0  0
171173  2  0  0  0  0
174178  1  0  0  0  0
174175  1  0  0  0  0
177179  2  0  0  0  0
176178  1  0  0  0  0
176177  1  6  0  0  0
175180  1  0  0  0  0
176180  1  0  0  0  0
183185  2  0  0  0  0
182184  1  1  0  0  0
182183  1  0  0  0  0
182181  1  0  0  0  0
181186  1  0  0  0  0
186187  1  0  0  0  0
187188  1  0  0  0  0
188189  1  0  0  0  0
191190  1  6  0  0  0
191192  1  0  0  0  0
191193  1  0  0  0  0
192194  2  0  0  0  0
197199  2  0  0  0  0
196198  1  1  0  0  0
196197  1  0  0  0  0
196195  1  0  0  0  0
195200  1  0  0  0  0
200201  1  0  0  0  0
201202  2  0  0  0  0
201203  1  0  0  0  0
205204  1  0  0  0  0
205206  1  0  0  0  0
205207  1  6  0  0  0
206208  2  0  0  0  0
204209  1  0  0  0  0
209210  1  0  0  0  0
204211  1  1  0  0  0
214216  2  0  0  0  0
213215  1  1  0  0  0
213214  1  0  0  0  0
213212  1  0  0  0  0
212217  1  0  0  0  0
217218  1  0  0  0  0
218219  1  0  0  0  0
219220  1  0  0  0  0
223225  2  0  0  0  0
222224  1  1  0  0  0
222223  1  0  0  0  0
222221  1  0  0  0  0
221226  1  0  0  0  0
226227  1  0  0  0  0
227228  2  0  0  0  0
227229  1  0  0  0  0
M  END
>  <Mol_ID> (1,797)
3439

>  <Formula> (1,797)
C142H226N40O48

>  <MolWeight> (1,797)
3261.55304

>  <Cat> (1,797)
S8549

>  <Name> (1,797)
AUNP-12

>  <Synonyms> (1,797)
Aur-012, Aurigene-012, Aurigene NP-12

>  <Target> (1,797)
PD-1

>  <CAS> (1,797)
1353563-85-5

>  <URL> (1,797)
http://www.selleckchem.com/products/aunp-12.html

$$$$
RXDX-106 (CEP-40783).cdx
csChFnd80/03062013462D

 43 47  0  0  0  0  0  0  0  0999 V2000
    1.2124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.2000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492   11.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   11.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13  8  1  0  0  0  0
 13 14  2  0  0  0  0
  9 15  2  0  0  0  0
 10 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 12 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 22  1  0  0  0  0
 25 28  1  0  0  0  0
 24 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 30  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 35  1  0  0  0  0
 40 41  1  0  0  0  0
 40 37  1  0  0  0  0
 38 42  1  0  0  0  0
 42 43  1  0  0  0  0
M  END
>  <Mol_ID> (1,798)
3440

>  <Formula> (1,798)
C31H26F2N4O6

>  <MolWeight> (1,798)
588.5581464

>  <Cat> (1,798)
S8570

>  <Name> (1,798)
RXDX-106 (CEP-40783)

>  <Synonyms> (1,798)
N/A

>  <Target> (1,798)
Axl,c-Met,Tyro3,MER,Tyro3,VEGFR2

>  <Form> (1,798)
free base

>  <CAS> (1,798)
1437321-24-8

>  <URL> (1,798)
http://www.selleckchem.com/products/rxdx-106-cep-40783.html

$$$$
GDC-0326.cdx
csChFnd80/03062013462D

 28 31  0  0  0  0  0  0  0  0999 V2000
    3.6373    7.8385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.4385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.7385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.4385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.8385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.5385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1567    5.5656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5216    5.8772    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1291    7.1385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5216    8.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1567    8.7114    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0312    4.1713    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3186    3.6210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2397    4.6753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6301    2.2561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7090    1.2018    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4271    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7920    0.3115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9175    1.7059    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3146    1.3273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5088    0.1825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7261    2.5976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.5385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.8385    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    8.5385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.4385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.7385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7385    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11  5  1  0  0  0  0
  7 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  8  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 15  2  0  0  0  0
 16 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
  1 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  6  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
M  END
>  <Mol_ID> (1,799)
3441

>  <Formula> (1,799)
C19H22N6O3

>  <MolWeight> (1,799)
382.41638

>  <Cat> (1,799)
S8157

>  <Name> (1,799)
GDC-0326

>  <Synonyms> (1,799)
N/A

>  <Target> (1,799)
PI3K¦Á,PI3K¦Ä,PI3K¦Ã,PI3K¦Â

>  <Form> (1,799)
free base

>  <CAS> (1,799)
1282514-88-8

>  <URL> (1,799)
http://www.selleckchem.com/products/gdc-0326.html#s_ref

$$$$
Senexin A.cdx
csChFnd80/03062013462D

 21 23  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
 11 12  3  0  0  0  0
M  END
>  <Mol_ID> (1,800)
3443

>  <Formula> (1,800)
C17H14N4

>  <MolWeight> (1,800)
274.31986

>  <Cat> (1,800)
S8520

>  <Name> (1,800)
Senexin A

>  <Synonyms> (1,800)
N/A

>  <Target> (1,800)
CDK19,CDK8

>  <Form> (1,800)
free base

>  <CAS> (1,800)
1366002-50-7

>  <URL> (1,800)
http://www.selleckchem.com/products/senexin-a.html

$$$$
TMP195.cdx
csChFnd80/03062013462D

 33 36  0  0  0  0  0  0  0  0999 V2000
    6.2205    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2205    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4329    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6454    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6454    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4329    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0081    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8578    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8578    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0703    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2827    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4951    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7076    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7951    0.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1951    0.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8617    4.1923    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4923    4.4834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7923    3.2710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7291    2.2306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.9865    2.2306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9233    3.2710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2233    4.4834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8539    4.1923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    3.1246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8306    1.8457    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5771    4.2573    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1246    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.3156    3.1246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8851    1.8457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2774    1.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1003    2.8320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5309    4.1109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1385    4.2573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
  7 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19  7  1  0  0  0  0
 13 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 13  2  0  0  0  0
 18 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 21 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 28  1  0  0  0  0
M  END
>  <Mol_ID> (1,801)
3445

>  <Formula> (1,801)
C23H19F3N4O3

>  <MolWeight> (1,801)
456.4171696

>  <Cat> (1,801)
S8502

>  <Name> (1,801)
TMP195

>  <Synonyms> (1,801)
TFMO 2

>  <Target> (1,801)
HDAC9,HDAC7,HDAC4,HDAC5

>  <Form> (1,801)
free base

>  <CAS> (1,801)
1314891-22-9

>  <URL> (1,801)
http://www.selleckchem.com/products/tmp195.html

$$$$
MSC2530818.cdx
csChFnd80/03062013462D

 24 27  0  0  0  0  0  0  0  0999 V2000
    2.1544    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3903    3.8641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1505    0.7077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5199    0.4166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2199    1.6290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2831    2.6694    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5742    4.0388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9056    4.4715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1967    5.8409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1563    6.7777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8248    6.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5338    4.9756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4474    8.1471    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  2  1  0  0  0  0
  7 10  1  0  0  0  0
  5 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 13  1  0  0  0  0
 17 18  1  6  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 18  1  0  0  0  0
 21 24  1  0  0  0  0
M  END
>  <Mol_ID> (1,802)
3446

>  <Formula> (1,802)
C18H17ClN4O

>  <MolWeight> (1,802)
340.80678

>  <Cat> (1,802)
S8387

>  <Name> (1,802)
MSC2530818

>  <Synonyms> (1,802)
N/A

>  <Target> (1,802)
CDK8

>  <Form> (1,802)
free base

>  <CAS> (1,802)
1883423-59-3

>  <URL> (1,802)
http://www.selleckchem.com/products/msc2530818.html

$$$$
Sitravatinib (MGCD516 ).cdx
csChFnd80/03062013462D

 45 50  0  0  0  0  0  0  0  0999 V2000
    6.9965    2.4228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3965    2.4228    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0965    3.6353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3965    4.8477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9965    4.8477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2965    3.6353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8965    3.6353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1965    2.4228    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7965    2.4228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0965    1.2104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4965    3.6353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3194    2.5027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6509    2.9353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6509    4.3353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3194    4.7679    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.8633    2.2353    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.0757    2.9353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0757    4.3353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8633    5.0353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8633    6.4353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0757    7.1353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2882    6.4353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5006    7.1353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5006    8.5353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2882    9.2353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0757    8.5353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8633    9.2353    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.7131    9.2353    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.9255    8.5353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1379    9.2353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9255    7.1353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.3504    8.5353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5628    9.2353    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.3504    7.1353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.7752    8.5353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8379   10.4477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4379   10.4477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7752    7.1353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9877    6.4353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2001    7.1353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2001    8.5353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9877    9.2353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.4105    6.4365    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6988    1.2104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  3 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 11  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 21  1  0  0  0  0
 26 27  1  0  0  0  0
 24 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
 33 35  1  0  0  0  0
 30 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 30  1  0  0  0  0
 35 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 35  1  0  0  0  0
 40 43  1  0  0  0  0
 10 44  1  0  0  0  0
 44 45  1  0  0  0  0
M  END
>  <Mol_ID> (1,803)
3447

>  <Formula> (1,803)
C33H29F2N5O4S

>  <MolWeight> (1,803)
629.6762664

>  <Cat> (1,803)
S8573

>  <Name> (1,803)
Sitravatinib (MGCD516)

>  <Synonyms> (1,803)
MG-516

>  <Target> (1,803)
DDR2,EPHA3,Axl,Mer,FLT4,KDR,NTRK1,FLT1,etc

>  <Form> (1,803)
free base

>  <CAS> (1,803)
1123837-84-2

>  <URL> (1,803)
http://www.selleckchem.com/products/sitravatinib-mgcd516.html

$$$$
TPX-0005.cdx
csChFnd80/03062013462D

 26 29  0  0  0  0  0  0  0  0999 V2000
    1.2097    7.4730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2097    6.0745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4156    5.3782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6232    6.0754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6232    7.4651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4224    8.1584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.1714    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9115    4.0505    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3987    2.7217    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6977    2.1225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6590    0.7116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8917    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0907    0.6923    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0907    2.0656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8449    2.7848    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4573    0.2503    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3156    1.3672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5283    2.5283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4068    3.6924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7174    3.2388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5105    4.0505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9996    5.8195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2107    6.5188    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5759    6.2362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4068    5.1128    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9757    7.9102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  2  0  0  0  0
 13 14  1  0  0  0  0
 15 10  2  0  0  0  0
 13 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 14  2  0  0  0  0
 15 14  1  0  0  0  0
 13 12  1  0  0  0  0
 11 10  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
  8 21  1  6  0  0  0
  4 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 19  1  0  0  0  0
 23 26  1  1  0  0  0
M  END
>  <Mol_ID> (1,804)
3451

>  <Formula> (1,804)
C18H18FN5O2

>  <MolWeight> (1,804)
355.3662232

>  <Cat> (1,804)
S8583

>  <Name> (1,804)
TPX-0005

>  <Synonyms> (1,804)
N/A

>  <Target> (1,804)
 ALK,ALK(L1196M),ALK(G1202R),Src 

>  <Form> (1,804)
free base

>  <CAS> (1,804)
no

>  <URL> (1,804)
http://www.selleckchem.com/products/tpx-0005.html

$$$$
Amcasertib (BBI503).cdx
csChFnd80/03062013462D

 39 43  0  0  0  0  0  0  0  0999 V2000
    3.4282    5.3065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8282    5.3065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5282    6.5190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8282    7.7314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    7.7314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7282    6.5190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3588    6.2279    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4914    4.2661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9282    6.5190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7511    5.3863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0826    5.8190    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.0826    7.2190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7511    7.6516    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2152    8.0419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4941    7.4724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6268    8.2953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4804    9.6877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2015   10.2571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0688    9.4342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7825    2.8967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1140    2.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5466    1.1326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9466    1.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3792    2.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2466    3.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2466    4.6870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7695    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7107    2.8967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7511    1.9599    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0018    4.2661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0826    2.3926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1230    1.4558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4544    1.8884    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4948    0.9516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7455    3.2578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0770    3.6904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8263    1.3842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  1  1  0  0  0  0
  8 10  2  0  0  0  0
  3 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 11  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
  9 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 23  2  0  0  0  0
 27 28  1  0  0  0  0
 25 29  1  0  0  0  0
 26 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 36 39  1  0  0  0  0
M  END
>  <Mol_ID> (1,805)
3453

>  <Formula> (1,805)
C31H33N5O2S

>  <MolWeight> (1,805)
539.69102

>  <Cat> (1,805)
S8572

>  <Name> (1,805)
Amcasertib (BBI503)

>  <Synonyms> (1,805)
N/A

>  <Target> (1,805)
Nanog

>  <Form> (1,805)
free base

>  <CAS> (1,805)
1129403-56-0

>  <URL> (1,805)
http://www.selleckchem.com/products/amcasertib-bbi503.html

$$$$
SF2523.cdx
csChFnd80/03062013462D

 26 30  0  0  0  0  0  0  0  0999 V2000
    3.5661    8.1989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5661    6.7989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7786    6.0989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9910    6.7989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9910    8.1989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7786    8.8989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2347    8.6316    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4118    7.4989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2347    6.3663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7786   10.2989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2034    6.0989    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2034    4.6989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4159    3.9989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6283    4.6989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6283    6.0989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4159    6.7989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8020    5.0348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4326    4.7438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    2.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3062    2.6630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7388    3.9944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5042    1.0404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4409    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8103    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2430    1.6226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  2  1  0  0  0  0
  6 10  2  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 11  1  0  0  0  0
  9 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 21  1  0  0  0  0
M  END
>  <Mol_ID> (1,806)
3454

>  <Formula> (1,806)
C19H17NO5S

>  <MolWeight> (1,806)
371.40698

>  <Cat> (1,806)
S8589

>  <Name> (1,806)
SF2523

>  <Synonyms> (1,806)
N/A

>  <Target> (1,806)
DNA-PK,PI3K¦Á,PI3K¦Ã ,BRD4,mTOR

>  <Form> (1,806)
free base

>  <CAS> (1,806)
1174428-47-7

>  <URL> (1,806)
http://www.selleckchem.com/products/sf2523.html

$$$$
IPI-549.cdx
csChFnd80/03062013462D

 40 45  0  0  0  0  0  0  0  0999 V2000
    0.3105    8.7948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3105    7.3948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5229    6.6948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7353    7.3948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7353    8.7948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5229    9.4948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9478    6.6948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1602    7.3948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1602    8.7948    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9478    9.4948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5229   10.8948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5229   12.2948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5229   13.6948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6555   14.5177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2229   15.8492    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229   15.8492    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3903   14.5177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   16.9818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9478   10.8948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3726    9.4948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3726    6.6948    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5851    7.3948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3726    5.2948    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5851    4.5948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5851    3.1948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7975    5.2948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4525    2.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8851    1.0404    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2851    1.0404    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7177    2.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0830    2.6630    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1463    1.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5789    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9483    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0492    2.8045    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5851    8.7948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7975    9.4948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7975   10.8948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5851   11.5948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3726   10.8948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  3  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 13  2  0  0  0  0
 16 18  1  0  0  0  0
 10 19  2  0  0  0  0
  9 20  1  0  0  0  0
  8 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  6  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 25  1  0  0  0  0
 27 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 28  1  0  0  0  0
 30 35  1  0  0  0  0
 20 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 20  1  0  0  0  0
M  END
>  <Mol_ID> (1,807)
3455

>  <Formula> (1,807)
C30H24N8O2

>  <MolWeight> (1,807)
528.56396

>  <Cat> (1,807)
S8330

>  <Name> (1,807)
IPI-549

>  <Synonyms> (1,807)
N/A

>  <Target> (1,807)
PI3K¦Ã

>  <CAS> (1,807)
1693758-51-8

>  <URL> (1,807)
http://www.selleckchem.com/products/ipi-549.html

$$$$
TAK-659.cdx
csChFnd80/03062013462D

 26 28  0  0  0  0  0  0  0  0999 V2000
    3.2755    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    7.2513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    5.8513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    5.1513    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    5.8513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    7.2513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    7.9513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3495    9.3208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9572    9.4671    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3878    8.1881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    5.1513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    5.1513    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    3.7513    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8531    3.0513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    1.6513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    0.9513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    1.6513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    3.0513    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9368    5.7208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.6804    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    3.4679    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    3.7590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1306    2.1890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0184    7.8971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    7.9513    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.4904    3.7513    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  2  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  2  1  0  0  0  0
  3 11  1  0  0  0  0
  5 12  1  0  0  0  0
 13 12  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 13  1  0  0  0  0
 11 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 22 11  2  0  0  0  0
 21 23  1  0  0  0  0
 10 24  2  0  0  0  0
  6 25  1  0  0  0  0
 18 26  1  1  0  0  0
 22 21  1  0  0  0  0
M  END
>  <Mol_ID> (1,808)
3458

>  <Formula> (1,808)
C17H22ClFN6O

>  <MolWeight> (1,808)
380.8475832

>  <Cat> (1,808)
S8442

>  <Name> (1,808)
TAK-659

>  <Synonyms> (1,808)
N/A

>  <Target> (1,808)
Syk,FLT3,ZAP-70,JAK3,VEGFR2

>  <Form> (1,808)
hydrochloride 

>  <CAS> (1,808)
1952251-28-3

>  <URL> (1,808)
http://www.selleckchem.com/products/tak-659.html

$$$$
Marinopyrrole A (Maritoclax).cdx
csChFnd80/03062013462D

 32 35  0  0  0  0  0  0  0  0999 V2000
   11.1068    0.7047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8915    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6717    0.7035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6728    2.1084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8837    2.8095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1038    2.1095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4604    2.8084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4604    4.2082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2480    2.1084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4194    5.0088    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8232    6.3720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2276    6.3720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6903    5.0627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0360    7.5151    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.9855    7.4938    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.6909    4.4388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2882    3.0743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8839    3.0743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4183    4.3830    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6188    5.2545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1277    1.9538    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0779    1.9295    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6188    6.6545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8355    7.3570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4106    7.3520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2315    6.6729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.3839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.7967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2164    9.4989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4167    8.8033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6291    9.5033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8837    4.2095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13  8  2  0  0  0  0
 12 14  1  0  0  0  0
 11 15  1  0  0  0  0
 10 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 20 16  2  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 25  1  0  0  0  0
 30 31  1  0  0  0  0
  5 32  1  0  0  0  0
 10  8  1  0  0  0  0
 20 19  1  0  0  0  0
M  END
>  <Mol_ID> (1,809)
3460

>  <Formula> (1,809)
C22H12Cl4N2O4

>  <MolWeight> (1,809)
510.15368

>  <Cat> (1,809)
S7126

>  <Name> (1,809)
Marinopyrrole A (Maritoclax)

>  <Synonyms> (1,809)
N/A

>  <Target> (1,809)
Mcl-1

>  <Form> (1,809)
free base

>  <CAS> (1,809)
1227962-62-0

>  <URL> (1,809)
http://www.selleckchem.com/products/marinopyrrole-a-maritoclax.html

$$$$
ATN-161.cdx
csChFnd80/03062013462D

 41 42  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.9563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9361    3.9153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2152    4.4836    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0700    5.8764    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7007    6.1683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1109    6.8125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8207    8.1821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4277    3.7836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6398    4.4834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4277    2.3832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8522    3.7834    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0647    4.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2771    3.7834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8522    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0647    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0647    5.8834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4895    4.4834    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.7020    3.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4895    5.8834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2771    6.5834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2110    0.2911    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5804    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2804    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3436    2.2528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9144    4.4834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1268    3.7834    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.3393    4.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7020    2.3834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1268    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3393    1.6834    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.5517    3.7834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.3393    5.8834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7642    4.4834    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.9766    3.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7642    5.8834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9766    6.5834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9766    7.9834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1890    5.8834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.1890    4.4834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.9766    2.3834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4422    6.3791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  3  8  1  6  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 11 14  1  6  0  0  0
 14 15  1  0  0  0  0
 12 16  2  0  0  0  0
 13 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  1  0  0  0
 19 20  1  0  0  0  0
 15 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 15  2  0  0  0  0
 18 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 18 28  2  0  0  0  0
 26 29  1  6  0  0  0
 29 30  1  0  0  0  0
 27 31  1  0  0  0  0
 27 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  1  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
 34 39  1  0  0  0  0
 34 40  2  0  0  0  0
  6 41  1  0  0  0  0
M  END
>  <Mol_ID> (1,810)
3461

>  <Formula> (1,810)
C23H35N9O8S

>  <MolWeight> (1,810)
597.6445

>  <Cat> (1,810)
S8454

>  <Name> (1,810)
ATN-161 (Ac-PHSCN-NH2)

>  <Synonyms> (1,810)
N/A

>  <Target> (1,810)
integrin ¦Á5¦Â1,¦Áv¦Â3

>  <Form> (1,810)
free base

>  <CAS> (1,810)
262438-43-7

>  <URL> (1,810)
http://www.selleckchem.com/products/atn-161.html

$$$$
Lys05.cdx
csChFnd80/03062013462D

 33 33  0  0  0  0  0  0  0  0999 V2000
    8.4392    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6516    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8640    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0765    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.2889    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5014    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7138    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0765    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4392    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7138    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2267    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2267    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4392    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6516    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6516    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0143    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8019    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8019    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0143    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5014    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5014    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7138    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9262    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9262    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1387    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3511    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3511    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1387    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5635    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.5894    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.7222   17.0638    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   17.0638    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8611    7.3416    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  4  8  1  0  0  0  0
  1  9  1  0  0  0  0
  7 10  1  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15  9  1  0  0  0  0
 11 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 12  1  0  0  0  0
 10 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 10  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 24  1  0  0  0  0
 26 29  1  0  0  0  0
 18 30  1  0  0  0  0
M  END
>  <Mol_ID> (1,811)
3462

>  <Formula> (1,811)
C23H26Cl5N5

>  <MolWeight> (1,811)
549.75104

>  <Cat> (1,811)
S8369

>  <Name> (1,811)
Lys05

>  <Synonyms> (1,811)
N/A

>  <Target> (1,811)
Autophagy

>  <Form> (1,811)
Trihydrochloride

>  <CAS> (1,811)
1391426-24-6

>  <URL> (1,811)
http://www.selleckchem.com/products/lys05.html

$$$$
FX1.cdx
csChFnd80/03062013462D

 23 25  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.2307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.8307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.1307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.8307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.2307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.9307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4653    6.1675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8958    7.4464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5035    7.3001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5958    8.6589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.7307    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8347    5.8764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4041    4.5974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7964    4.7438    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0875    6.1132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8751    6.8132    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.3665    6.6826    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.7041    3.3850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7332    3.7034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3006    2.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2374    1.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8048    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6068    1.6226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  6  1  0  0  0  0
  8 10  2  0  0  0  0
  3 11  1  0  0  0  0
  7 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 12  1  0  0  0  0
 15 17  2  0  0  0  0
 13 18  2  0  0  0  0
 14 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
M  END
>  <Mol_ID> (1,812)
3464

>  <Formula> (1,812)
C14H9ClN2O4S2

>  <MolWeight> (1,812)
368.81526

>  <Cat> (1,812)
S8591

>  <Name> (1,812)
FX1

>  <Synonyms> (1,812)
N/A

>  <Target> (1,812)
BCL6 BTB

>  <Form> (1,812)
free base

>  <CAS> (1,812)
1426138-42-2

>  <URL> (1,812)
http://www.selleckchem.com/products/fx1.html

$$$$
Tofogliflozin(CSG 452).cdx
csChFnd80/03062013462D

 29 31  0  0  0  0  0  0  0  0999 V2000
    4.9355    5.8271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9355    4.4271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1480    3.7271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3604    4.4271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3604    5.8271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1480    6.5271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6041    6.2597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7812    5.1271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6041    3.9944    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2347    3.7034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8020    2.3719    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7388    1.3315    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1082    1.6226    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5408    2.9540    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4326    2.0808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3062    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0450    0.5822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9102    3.2451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5728    3.7271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7853    4.4271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9977    3.7271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2102    4.4271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2102    5.8271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9977    6.5271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7853    5.8271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4226    6.5271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6350    5.8271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9680    0.7201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9  8  1  6  0  0  0
  9  2  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14  9  1  0  0  0  0
 11 15  1  1  0  0  0
 15 16  1  0  0  0  0
 12 17  1  6  0  0  0
 13 18  1  1  0  0  0
 14 19  1  6  0  0  0
  4 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 21  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
>  <Mol_ID> (1,813)
3465

>  <Formula> (1,813)
C22H28O7

>  <MolWeight> (1,813)
404.45352

>  <Cat> (1,813)
S8558

>  <Name> (1,813)
Tofogliflozin(CSG 452)

>  <Synonyms> (1,813)
N/A

>  <Target> (1,813)
hSGLT2

>  <Form> (1,813)
hydrate 

>  <CAS> (1,813)
1201913-82-7

>  <URL> (1,813)
http://www.selleckchem.com/products/tofogliflozin-csg-452.html

$$$$
TAK-117 (INK-1117,MLN-1117 ).cdx
csChFnd80/03062013462D

 27 31  0  0  0  0  0  0  0  0999 V2000
    5.8723    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8723    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0848    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2972    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2972    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0848    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5408    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7179    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5408    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5096    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1082    3.8641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7388    4.1552    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0450    4.9045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3062    5.4867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    5.7777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.7373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4326    3.4059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8020    3.1148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7221    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9345    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9345    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7221    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5096    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2660    2.3674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.0889    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2660    4.6326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4889    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  2  2  0  0  0  0
  5 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 12  1  0  0  0  0
 10 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 10  1  0  0  0  0
 20 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 21  1  0  0  0  0
 25 27  1  0  0  0  0
M  END
>  <Mol_ID> (1,814)
3468

>  <Formula> (1,814)
C19H17N5O3

>  <MolWeight> (1,814)
363.36998

>  <Cat> (1,814)
S8581

>  <Name> (1,814)
Serabelisib (INK-1117,MLN-1117,TAK-117)

>  <Synonyms> (1,814)
N/A

>  <Target> (1,814)
PI3K¦Á 

>  <Form> (1,814)
Free base

>  <CAS> (1,814)
1268454-23-4

>  <URL> (1,814)
http://www.selleckchem.com/products/tak-117-ink-1117-mln-1117.html

$$$$
¦Á-cyano-4-hydroxycinnamic acid(¦Á-CHCA).cdx
csChFnd80/03062013462D

 14 14  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
  9 13  1  0  0  0  0
 13 14  3  0  0  0  0
M  END
>  <Mol_ID> (1,815)
3469

>  <Formula> (1,815)
C10H7NO3

>  <MolWeight> (1,815)
189.16748

>  <Cat> (1,815)
S8612

>  <Name> (1,815)
¦Á-cyano-4-hydroxycinnamic acid(¦Á-CHCA)

>  <Synonyms> (1,815)
N/A

>  <Target> (1,815)
MCT

>  <Form> (1,815)
free base

>  <CAS> (1,815)
28166-41-8

>  <URL> (1,815)
http://www.selleckchem.com/products/alpha-cyano-4-hydroxycinnamic-acid-alpha-chca.html

$$$$
Sodium dichloroacetate(DCA).cdx
csChFnd80/03062013462D

  7  6  0  0  0  0  0  0  0  0999 V2000
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  7  2  0  0  0  0
  5  6  1  0  0  0  0
M  END
>  <Mol_ID> (1,816)
3470

>  <Formula> (1,816)
C2HCl2NaO2

>  <MolWeight> (1,816)
150.92391

>  <Cat> (1,816)
S8615

>  <Name> (1,816)
Sodium dichloroacetate (DCA)

>  <Synonyms> (1,816)
bichloroacetic acid, BCA

>  <Target> (1,816)
PDK

>  <Form> (1,816)
sodium salt

>  <CAS> (1,816)
2156-56-1

>  <URL> (1,816)
http://www.selleckchem.com/products/sodium-dichloroacetate-dca.html

$$$$
TSR-011 (Belizatinib).cdx
csChFnd80/03062013462D

 42 46  0  0  0  0  0  0  0  0999 V2000
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0310    1.6674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8539    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0310    3.9326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2539    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.9539    1.5876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2539    0.3751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3539    1.5876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0539    0.3751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4539    0.3751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1539    1.5876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4539    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0539    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5539    1.5876    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.4636    5.2641    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.8330    5.5552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2656    6.8867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3288    7.9271    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9594    7.6360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5268    6.3045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7615    9.2585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1309    9.5496    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8247   10.2989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5635   10.8811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6267   11.9215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9329   11.1722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  1 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 11  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
  8 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 24  1  0  0  0  0
 27 30  1  0  0  0  0
 31  9  1  1  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 31  1  0  0  0  0
 34 37  1  1  0  0  0
 37 38  1  0  0  0  0
 37 39  2  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
M  END
>  <Mol_ID> (1,817)
3471

>  <Formula> (1,817)
C33H44FN5O3

>  <MolWeight> (1,817)
577.7325632

>  <Cat> (1,817)
S8511

>  <Name> (1,817)
Belizatinib (TSR-011)

>  <Synonyms> (1,817)
N/A

>  <Target> (1,817)
ALK,TRK

>  <Form> (1,817)
free base

>  <CAS> (1,817)
1357920-84-3

>  <URL> (1,817)
http://www.selleckchem.com/products/tsr-011-belizatinib.html

$$$$
HJC0152.cdx
csChFnd80/03062013462D

 25 25  0  0  0  0  0  0  0  0999 V2000
    2.4249    4.0751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.6751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.9751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.6751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.0751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.7751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.1751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.8751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.1751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.8751    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.7751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.0751    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.1751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.5751    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.7751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.0751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.7751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.1751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.8751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.1751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.6751    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.8751    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   12.1244    8.2751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    6.1751    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.1138    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  5 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
  3 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 16 21  1  0  0  0  0
 18 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
M  END
>  <Mol_ID> (1,818)
3472

>  <Formula> (1,818)
C15H14Cl3N3O4

>  <MolWeight> (1,818)
406.64836

>  <Cat> (1,818)
S8561

>  <Name> (1,818)
HJC0152

>  <Synonyms> (1,818)
N/A

>  <Target> (1,818)
STAT3

>  <Form> (1,818)
hydrochloride

>  <CAS> (1,818)
1420290-99-8

>  <URL> (1,818)
http://www.selleckchem.com/products/hjc0152.html

$$$$
LW 6.cdx
csChFnd80/03062013462D

 32 36  0  0  0  0  0  0  0  0999 V2000
    4.9683    1.2031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3683    1.2048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0669    2.4188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3655    3.6296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9655    3.6280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2669    2.4140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8669    2.4140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4669    2.4188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1672    3.6319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5655    3.6319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2666    4.8463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2643    2.4214    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6669    2.4214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3690    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7683    1.2145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4669    2.4277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7648    3.6397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3655    3.6377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6690    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4648    4.8522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7644    6.0652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8641    4.8522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5649    6.0661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6238    3.7919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3082    4.2707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2357    3.3708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4788    1.9921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7944    1.5133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2688    1.2682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5844    0.7894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8294    2.9551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 14 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
  7 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28  7  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
  7 31  1  0  0  0  0
 25 32  1  0  0  0  0
 32 30  1  0  0  0  0
M  END
>  <Mol_ID> (1,819)
3475

>  <Formula> (1,819)
C26H29NO5

>  <MolWeight> (1,819)
435.51216

>  <Cat> (1,819)
S8441

>  <Name> (1,819)
LW 6

>  <Synonyms> (1,819)
N/A

>  <Target> (1,819)
HIF-1¦Á

>  <Form> (1,819)
free base

>  <CAS> (1,819)
934593-90-5

>  <URL> (1,819)
http://www.selleckchem.com/products/lw-6.html

$$$$
PRN1371.cdx
csChFnd80/03062013462D

 38 41  0  0  0  0  0  0  0  0999 V2000
    1.2124   10.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870   13.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   13.3000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    9.1000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.9119   10.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870   14.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   15.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
  8 13  2  0  0  0  0
  9 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 19 20  1  0  0  0  0
 15 21  1  0  0  0  0
 16 22  1  0  0  0  0
 22 23  1  0  0  0  0
 18 24  1  0  0  0  0
 24 25  1  0  0  0  0
  7 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 29  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 37 38  2  0  0  0  0
M  END
>  <Mol_ID> (1,820)
3476

>  <Formula> (1,820)
C26H30Cl2N6O4

>  <MolWeight> (1,820)
561.4602

>  <Cat> (1,820)
S8578

>  <Name> (1,820)
PRN1371

>  <Synonyms> (1,820)
N/A

>  <Target> (1,820)
FGFR1,FGFR2,FGFR3,CSF1R,FGFR4

>  <Form> (1,820)
free base

>  <CAS> (1,820)
1802929-43-6

>  <URL> (1,820)
http://www.selleckchem.com/products/prn1371.html

$$$$
AG-881.cdx
csChFnd80/03062013462D

 27 28  0  0  0  0  0  0  0  0999 V2000
    4.8497    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.8000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    9.1000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    9.1000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    9.8000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  4  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 26  1  0  0  0  0
  9 10  1  1  0  0  0
  8 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15  8  1  0  0  0  0
  6 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  1  0  0  0
 26 20  1  0  0  0  0
 26 21  1  0  0  0  0
 14 22  1  0  0  0  0
 18 23  1  0  0  0  0
 18 24  1  0  0  0  0
 18 25  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
>  <Mol_ID> (1,821)
3477

>  <Formula> (1,821)
C14H13ClF6N6

>  <MolWeight> (1,821)
414.7366392

>  <Cat> (1,821)
S8611

>  <Name> (1,821)
Vorasidenib (AG-881)

>  <Synonyms> (1,821)
N/A

>  <Target> (1,821)
IDH1,IDH2 

>  <Form> (1,821)
free base

>  <CAS> (1,821)
1644545-52-7

>  <URL> (1,821)
http://www.selleckchem.com/products/ag-881.html

$$$$
Gilteritinib (ASP2215).cdx
csChFnd80/03062013462D

 40 44  0  0  0  0  0  0  0  0999 V2000
    2.4249    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  3 12  1  0  0  0  0
 12 13  1  0  0  0  0
  5 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 18 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 23  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 29  1  0  0  0  0
 32 35  1  0  0  0  0
 13 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 13  1  0  0  0  0
M  END
>  <Mol_ID> (1,822)
3479

>  <Formula> (1,822)
C29H44N8O3

>  <MolWeight> (1,822)
552.71146

>  <Cat> (1,822)
S7754

>  <Name> (1,822)
Gilteritinib (ASP2215)

>  <Synonyms> (1,822)
N/A

>  <Target> (1,822)
FLT3,Axl 

>  <Form> (1,822)
free base

>  <CAS> (1,822)
1254053-43-4

>  <URL> (1,822)
http://www.selleckchem.com/products/gilteritinib-asp2215.html

$$$$
NCT-503.cdx
csChFnd80/03062013462D

 28 30  0  0  0  0  0  0  0  0999 V2000
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    2.1000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    4.2000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    3.5000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  2  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 11  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 19  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
M  END
>  <Mol_ID> (1,823)
3480

>  <Formula> (1,823)
C20H23F3N4S

>  <MolWeight> (1,823)
408.4836296

>  <Cat> (1,823)
S8619

>  <Name> (1,823)
NCT-503

>  <Synonyms> (1,823)
N/A

>  <Target> (1,823)
PHGDH

>  <Form> (1,823)
free base

>  <CAS> (1,823)
1916571-90-8

>  <URL> (1,823)
http://www.selleckchem.com/products/nct-503.html

$$$$
Tucidinostat (Chidamide).cdx
csChFnd80/03062013462D

 29 31  0  0  0  0  0  0  0  0999 V2000
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    2.8000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  2  0  0  0  0
  1 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
 13 22  2  0  0  0  0
  9 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27  9  1  0  0  0  0
 23 28  1  0  0  0  0
 26 29  1  0  0  0  0
M  END
>  <Mol_ID> (1,824)
3481

>  <Formula> (1,824)
C22H19FN4O2

>  <MolWeight> (1,824)
390.4102632

>  <Cat> (1,824)
S8567

>  <Name> (1,824)
Tucidinostat (Chidamide)

>  <Synonyms> (1,824)
HBI-8000, CS-055

>  <Target> (1,824)
HDAC3,HDAC10,HDAC1,HDAC2 

>  <Form> (1,824)
free base

>  <CAS> (1,824)
743420-02-2

>  <URL> (1,824)
http://www.selleckchem.com/products/tucidinostat-chidamide.html

$$$$
PF-06726304.cdx
csChFnd80/03062013462D

 30 33  0  0  0  0  0  0  0  0999 V2000
    3.4282    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4904    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7028    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7028    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9152    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1277    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1277    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9152    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9152    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3401    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4904    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    5.6000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    5.5923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    5.8834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.6710    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    3.6306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6457    2.2612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1098    6.5291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 13  1  0  0  0  0
 18 19  2  0  0  0  0
 16 20  1  0  0  0  0
 14 21  1  0  0  0  0
 10 22  2  0  0  0  0
  6 23  1  0  0  0  0
  3 24  1  0  0  0  0
 11 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 11  1  0  0  0  0
 28 29  1  0  0  0  0
 25 30  1  0  0  0  0
M  END
>  <Mol_ID> (1,825)
3485

>  <Formula> (1,825)
C22H21Cl2N3O3

>  <MolWeight> (1,825)
446.32644

>  <Cat> (1,825)
S8494

>  <Name> (1,825)
PF-06726304

>  <Synonyms> (1,825)
PF-6726304

>  <Target> (1,825)
Ezh2 (wild-type),EZH2 Y641N

>  <Form> (1,825)
free base

>  <CAS> (1,825)
1616287-82-1

>  <URL> (1,825)
http://www.selleckchem.com/products/pf-06726304.html

$$$$
ROC-325.cdx
csChFnd80/03062013462D

 35 39  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    1.4000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 10 15  2  0  0  0  0
 14 16  1  0  0  0  0
 11 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 24  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 29  1  0  0  0  0
 31 34  1  0  0  0  0
 20 35  1  0  0  0  0
M  END
>  <Mol_ID> (1,826)
3487

>  <Formula> (1,826)
C28H27ClN4OS

>  <MolWeight> (1,826)
503.05818

>  <Cat> (1,826)
S8527

>  <Name> (1,826)
ROC-325

>  <Synonyms> (1,826)
N/A

>  <Target> (1,826)
Autophagy

>  <Form> (1,826)
free base

>  <CAS> (1,826)
1859141-26-6

>  <URL> (1,826)
http://www.selleckchem.com/products/roc-325.html

$$$$
Chk2 Inhibitor II (BML-277).cdx
csChFnd80/03062013462D

 26 29  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1812    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1812    2.5326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4041    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1041    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5041    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2041    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5041    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1041    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6041    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3041    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7041    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4041    3.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7041    5.0373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3041    5.0373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6041    3.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4041    6.2497    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  5  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 20  1  0  0  0  0
 23 26  1  0  0  0  0
M  END
>  <Mol_ID> (1,827)
3488

>  <Formula> (1,827)
C20H14ClN3O2

>  <MolWeight> (1,827)
363.79706

>  <Cat> (1,827)
S8632

>  <Name> (1,827)
Chk2 Inhibitor II (BML-277)

>  <Synonyms> (1,827)
N/A

>  <Target> (1,827)
Chk2

>  <Form> (1,827)
free base

>  <CAS> (1,827)
516480-79-8

>  <URL> (1,827)
http://www.selleckchem.com/products/chk2-inhibitor-2-bml-277.html

$$$$
LY3214996.cdx
csChFnd80/03062013462D

 32 36  0  0  0  0  0  0  0  0999 V2000
    1.3152    2.3111    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0108    1.1063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4125    1.1063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1219    2.3351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4083    3.5712    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9757    3.5712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3008    4.7401    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9750    5.9077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4796    2.3351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3218    1.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6292    1.7248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6292    3.1209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2785    3.5265    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.9796    1.3181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7816    2.4734    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9371    3.5880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4341    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1757    2.4734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8778    3.6895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2672    3.6895    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3542    4.8419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1446    4.2851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9577    2.4934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3655    2.4934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0683    3.7106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3674    4.9245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9671    4.9245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3170    6.0557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6203    7.4444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4078    8.1444    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3634    7.2236    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13  9  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 12  1  0  0  0  0
 14 17  2  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 16 21  1  0  0  0  0
 16 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 20  1  0  0  0  0
  8 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31  8  1  0  0  0  0
 31 32  1  0  0  0  0
M  END
>  <Mol_ID> (1,828)
3489

>  <Formula> (1,828)
C22H27N7O2S

>  <MolWeight> (1,828)
453.56048

>  <Cat> (1,828)
S8534

>  <Name> (1,828)
LY3214996

>  <Synonyms> (1,828)
N/A

>  <Target> (1,828)
ERK1,ERK2

>  <Form> (1,828)
free base

>  <CAS> (1,828)
1951483-29-6

>  <URL> (1,828)
http://www.selleckchem.com/products/ly3214996.html

$$$$
CCG-203971.cdx
csChFnd80/03062013462D

 29 32  0  0  0  0  0  0  0  0999 V2000
    3.4282    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4904    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7028    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7028    2.1000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.4904    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9152    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1277    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9152    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3401    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5525    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7650    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7650    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5525    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3401    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9774    4.9000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    4.1923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    4.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.2710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    2.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15  9  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 19  1  0  0  0  0
 22 25  1  0  0  0  0
  7 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29  7  2  0  0  0  0
M  END
>  <Mol_ID> (1,829)
3498

>  <Formula> (1,829)
C23H21ClN2O3

>  <MolWeight> (1,829)
408.87744

>  <Cat> (1,829)
S8469

>  <Name> (1,829)
CCG-203971

>  <Synonyms> (1,829)
N/A

>  <Target> (1,829)
SRE.L

>  <Form> (1,829)
free base

>  <CAS> (1,829)
1443437-74-8

>  <URL> (1,829)
http://www.selleckchem.com/products/ccg-203971.html

$$$$
Reparixin(Repertaxin).cdx
csChFnd80/03062013462D

 19 19  0  0  0  0  0  0  0  0999 V2000
    1.2124    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.7000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   10.5000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.1497   11.7124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5497    9.2876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  1  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
M  END
>  <Mol_ID> (1,830)
3499

>  <Formula> (1,830)
C14H21NO3S

>  <MolWeight> (1,830)
283.38644

>  <Cat> (1,830)
S8640

>  <Name> (1,830)
Reparixin (Repertaxin)

>  <Synonyms> (1,830)
N/A

>  <Target> (1,830)
CXCR1,CXCR2,CXCL8

>  <Form> (1,830)
free base

>  <CAS> (1,830)
266359-83-5

>  <URL> (1,830)
http://www.selleckchem.com/products/reparixin-repertaxin.html

$$$$
PKM2 inhibitor(compound 3k).cdx
csChFnd80/03062013462D

 23 25  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.6000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
 10 11  2  0  0  0  0
  8 12  1  0  0  0  0
  7 13  2  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 17  1  0  0  0  0
M  END
>  <Mol_ID> (1,831)
3500

>  <Formula> (1,831)
C18H19NO2S2

>  <MolWeight> (1,831)
345.47896

>  <Cat> (1,831)
S8616

>  <Name> (1,831)
PKM2 inhibitor(compound 3k)

>  <Synonyms> (1,831)
N/A

>  <Target> (1,831)
PKM2

>  <Form> (1,831)
free base

>  <CAS> (1,831)
94164-88-2

>  <URL> (1,831)
http://www.selleckchem.com/products/pkm2-inhibitor-compound-3k.html

$$$$
MKC-3946.cdx
csChFnd80/03062013462D

 27 30  0  0  0  0  0  0  0  0999 V2000
    1.2124    6.9551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.5551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.8551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.5551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.9551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.6551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.8551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.5551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.9551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.6551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.6551    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.8551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4210    3.4628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7904    3.1717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4904    4.3842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5536    5.4246    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.8827    4.5305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7056    3.3979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4521    5.8095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1362    2.1189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9591    0.9863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3514    1.1326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.9208    2.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0979    3.5442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1743    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.0551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.7551    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 12  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 18  1  0  0  0  0
 22 25  1  0  0  0  0
  6 26  1  0  0  0  0
 26 27  2  0  0  0  0
M  END
>  <Mol_ID> (1,832)
3504

>  <Formula> (1,832)
C21H20N2O3S

>  <MolWeight> (1,832)
380.4601

>  <Cat> (1,832)
S8286

>  <Name> (1,832)
MKC-3946

>  <Synonyms> (1,832)
N/A

>  <Target> (1,832)
IRE1¦Á endoribonuclease

>  <Form> (1,832)
free base

>  <CAS> (1,832)
1093119-54-0

>  <URL> (1,832)
http://www.selleckchem.com/products/mkc-3946.html

$$$$
S3669 Carmustine.cdx
csChFnd80/03062013462D

 12 11  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  7 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (1,833)
3507

>  <Formula> (1,833)
C5H9Cl2N3O2

>  <MolWeight> (1,833)
214.04986

>  <Cat> (1,833)
S3669

>  <Name> (1,833)
Carmustine

>  <Synonyms> (1,833)
bis-chloroethylnitrosourea, BCNU, BiCNU|

>  <Target> (1,833)
Others

>  <Form> (1,833)
free base

>  <CAS> (1,833)
154-93-8

>  <URL> (1,833)
http://www.selleckchem.com/products/carmustine.html

$$$$
Diphenyleneiodonium chloride (DPI).cdx
csChFnd80/03062013462D

 14 15  0  0  0  0  0  0  0  0999 V2000
    0.9260    1.9972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2983    2.2741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7447    3.6010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8187    4.6511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4464    4.3742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4224    1.4396    0.0000 I   0  3  0  0  0  0  0  0  0  0  0  0
    4.5634    2.2507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1446    3.5866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9298    1.9455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8773    2.9762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4584    4.3120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0921    4.6172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3216    0.0000    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  3  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  9  1  0  0  0  0
M  END
>  <Mol_ID> (1,834)
3510

>  <Formula> (1,834)
C12H8ClI

>  <MolWeight> (1,834)
314.54939

>  <Cat> (1,834)
S8639

>  <Name> (1,834)
Diphenyleneiodonium chloride (DPI)

>  <Synonyms> (1,834)
N/A

>  <Target> (1,834)
NADPH oxidase

>  <Form> (1,834)
chloride

>  <CAS> (1,834)
4673-26-1

>  <URL> (1,834)
http://www.selleckchem.com/products/diphenyleneiodonium-chloride-dpi.html

$$$$
LYN-1604.cdx
csChFnd80/03062013462D

 42 43  0  0  0  0  0  0  0  0999 V2000
    9.6749    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6749    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8873    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0997    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0997    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8873    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4624    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   13.3122    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   13.3122    2.8000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   14.5246    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3122    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5246    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7371    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9495    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7371    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9495    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9495    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7371    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5246    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9495    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1619    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3744    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3744    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1619    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7992    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7992    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5868    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1619    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3744    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1619    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5868    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.7992    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5868    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7992    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7992   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0117    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7992    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0117    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5868    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7222   26.9876    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   26.9876    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 12  1  0  0  0  0
 14 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 14  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
 17 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 33 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
M  END
>  <Mol_ID> (1,835)
3511

>  <Formula> (1,835)
C33H45Cl4N3O2

>  <MolWeight> (1,835)
657.5413

>  <Cat> (1,835)
S8597

>  <Name> (1,835)
LYN-1604

>  <Synonyms> (1,835)
N/A

>  <Target> (1,835)
ULK1

>  <Form> (1,835)
dihydrochloride

>  <CAS> (1,835)
2088939-99-3(free base)

>  <URL> (1,835)
http://www.selleckchem.com/products/lyn-1604.html

$$$$
GNF-6231.cdx
csChFnd80/03062013462D

 33 36  0  0  0  0  0  0  0  0999 V2000
    1.2124    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  8  1  0  0  0  0
  9 14  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 19  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 25  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
M  END
>  <Mol_ID> (1,836)
3512

>  <Formula> (1,836)
C24H25FN6O2

>  <MolWeight> (1,836)
448.4927032

>  <Cat> (1,836)
S8644

>  <Name> (1,836)
GNF-6231

>  <Synonyms> (1,836)
N/A

>  <Target> (1,836)
Porcupine

>  <Form> (1,836)
free base

>  <CAS> (1,836)
1243245-18-2

>  <URL> (1,836)
http://www.selleckchem.com/products/gnf-6231.html

$$$$
ACY-738.cdx
csChFnd80/03062013462D

 20 22  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9373    2.2876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3373    2.2876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
  7 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20  7  1  0  0  0  0
M  END
>  <Mol_ID> (1,837)
3513

>  <Formula> (1,837)
C14H14N4O2

>  <MolWeight> (1,837)
270.28656

>  <Cat> (1,837)
S8648

>  <Name> (1,837)
ACY-738

>  <Synonyms> (1,837)
N/A

>  <Target> (1,837)
HDAC6

>  <Form> (1,837)
free base

>  <CAS> (1,837)
1375465-91-0

>  <URL> (1,837)
http://www.selleckchem.com/products/acy-738.html

$$$$
COTI-2.cdx
csChFnd80/03062013462D

 26 29  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    8.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  7  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 17  1  0  0  0  0
 18 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 19  1  0  0  0  0
M  END
>  <Mol_ID> (1,838)
3518

>  <Formula> (1,838)
C19H22N6S

>  <MolWeight> (1,838)
366.48318

>  <Cat> (1,838)
S8580

>  <Name> (1,838)
COTI-2

>  <Synonyms> (1,838)
N/A

>  <Target> (1,838)
p53 mutants

>  <Form> (1,838)
free base

>  <CAS> (1,838)
1039455-84-9

>  <URL> (1,838)
http://www.selleckchem.com/products/coti-2.html

$$$$
CA-4948.cdx
csChFnd80/03062013462D

 31 35  0  0  0  0  0  0  0  0999 V2000
    6.3544    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3544    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5668    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7793    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7793    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5668    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0229    2.5326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0229    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9917    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9917    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2041    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7793    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4166    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.6290    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6290    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4166    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2041    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8414    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8414    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0539    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2663    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2663    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.0539    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4787    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  2  1  0  0  0  0
  8 10  1  0  0  0  0
  5 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 13  1  0  0  0  0
 16 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 20  1  0  0  0  0
 23 26  1  0  0  0  0
 10 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 10  1  0  0  0  0
M  END
>  <Mol_ID> (1,839)
3524

>  <Formula> (1,839)
C21H19N7O3

>  <MolWeight> (1,839)
417.42066

>  <Cat> (1,839)
S8562

>  <Name> (1,839)
CA-4948

>  <Synonyms> (1,839)
N/A

>  <Target> (1,839)
IRAK4

>  <Form> (1,839)
free base

>  <CAS> (1,839)
1801343-74-7

>  <URL> (1,839)
http://www.selleckchem.com/products/ca-4948.html

$$$$
PF-06840003.cdx
csChFnd80/03062013462D

 17 19  0  0  0  0  0  0  0  0999 V2000
    1.2124    5.8196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.4196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.7196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.4196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.8196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.5196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9688    3.9870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    5.1196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9688    6.2522    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4014    2.6555    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.5785    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4014    0.3903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7329    0.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7329    2.2229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1785    1.5229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8655    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.7196    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  2  0  0  0  0
 13 16  2  0  0  0  0
  2 17  1  0  0  0  0
M  END
>  <Mol_ID> (1,840)
3525

>  <Formula> (1,840)
C12H9FN2O2

>  <MolWeight> (1,840)
232.2104632

>  <Cat> (1,840)
S8657

>  <Name> (1,840)
PF-06840003

>  <Synonyms> (1,840)
EOS200271

>  <Target> (1,840)
IDO-1

>  <Form> (1,840)
free base

>  <CAS> (1,840)
198474-05-4

>  <URL> (1,840)
http://www.selleckchem.com/products/pf-06840003.html

$$$$
GSK3326595 (EPZ015938).cdx
csChFnd80/03062013462D

 33 36  0  0  0  0  0  0  0  0999 V2000
    2.4249    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.7617    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
 13 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  6  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 24  1  0  0  0  0
 26 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 27  1  0  0  0  0
M  END
>  <Mol_ID> (1,841)
3526

>  <Formula> (1,841)
C24H32N6O3

>  <MolWeight> (1,841)
452.54928

>  <Cat> (1,841)
S8664

>  <Name> (1,841)
GSK3326595 (EPZ015938)

>  <Synonyms> (1,841)
N/A

>  <Target> (1,841)
PRMT5

>  <Form> (1,841)
free base

>  <CAS> (1,841)
1616392-22-3

>  <URL> (1,841)
http://www.selleckchem.com/products/gsk3326595-epz015938.html

$$$$
S3614 Lupeol.cdx
csChFnd80/03062013462D

 35 39  0  0  0  0  0  0  0  0999 V2000
    7.2715    4.0554    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2715    5.4553    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0668    3.3506    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4763    3.3506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2571    2.6505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4763    6.1554    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0668    6.1554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8523    4.0410    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0808    1.9410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7001    4.0410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7001    5.4696    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7619    7.5363    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8523    5.4696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6285    3.3219    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8810    1.2409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7334    6.4172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1571    7.6839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8334    8.5839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6477    1.9125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4236    4.0267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4715    8.2983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2762    9.9173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4380    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2048    3.3363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2190    1.8982    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    1.1362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2856    6.8602    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4904    4.7555    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6179    4.7482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0576    4.7539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6409    0.5132    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8435    2.6536    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9140    4.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7380    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1380    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  6  0  0  0
  2 27  1  1  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 30  1  1  0  0  0
  4 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 28  1  6  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 13  1  0  0  0  0
  8 32  1  6  0  0  0
  9 15  1  0  0  0  0
 10 11  1  0  0  0  0
 11 16  1  0  0  0  0
 11 33  1  1  0  0  0
 12 17  1  0  0  0  0
 12 18  1  6  0  0  0
 14 19  1  0  0  0  0
 14 20  1  0  0  0  0
 14 29  1  1  0  0  0
 15 19  1  0  0  0  0
 16 17  1  0  0  0  0
 18 21  1  0  0  0  0
 18 22  2  0  0  0  0
 19 23  1  0  0  0  0
 19 31  1  6  0  0  0
 20 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  1  0  0  0
 23 34  1  0  0  0  0
 23 35  1  0  0  0  0
M  END
>  <Mol_ID> (1,842)
3527

>  <Formula> (1,842)
C30H50O

>  <MolWeight> (1,842)
426.7174

>  <Cat> (1,842)
S3614

>  <Name> (1,842)
Lupeol

>  <Synonyms> (1,842)
(3¦Â,13¦Î)-Lup-20(29)-en-3-ol, Clerodol, Monogynol B, Fagarasterol, Farganasterol

>  <Target> (1,842)
Others

>  <Form> (1,842)
free base

>  <CAS> (1,842)
545-47-1

>  <URL> (1,842)
http://www.selleckchem.com/products/lupeol.html

$$$$
Adenosine Dialdehyde (ADOX).cdx
csChFnd80/03062013462D

 21 22  0  0  0  0  0  0  0  0999 V2000
    6.3816    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3816    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5941    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8065    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8065    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5941    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0293    3.8623    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2668    2.6882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1479    1.6002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5941    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5276    5.1694    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.4087    6.2574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9070    7.5644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7914    6.0384    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1449    5.3884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2638    4.3004    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.8810    4.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4314    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3793    5.8264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7655    2.9933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8845    1.9053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  2  1  0  0  0  0
  3 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 16 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (1,843)
3528

>  <Formula> (1,843)
C10H11N5O4

>  <MolWeight> (1,843)
265.22544

>  <Cat> (1,843)
S8608

>  <Name> (1,843)
Adenosine Dialdehyde (ADOX)

>  <Synonyms> (1,843)
N/A

>  <Target> (1,843)
AdoHcy hydrolase

>  <Form> (1,843)
free base

>  <CAS> (1,843)
34240-05-6

>  <URL> (1,843)
http://www.selleckchem.com/products/adenosine-dialdehyde-adox.html

$$$$
C188-9.cdx
csChFnd80/03062013462D

 34 38  0  0  0  0  0  0  0  0999 V2000
    2.4249    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   10.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.1497    5.4124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5497    2.9876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870   13.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
 10 11  1  0  0  0  0
  9 12  1  0  0  0  0
  7 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 12 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 12  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 29  1  0  0  0  0
 25 34  1  0  0  0  0
M  END
>  <Mol_ID> (1,844)
3530

>  <Formula> (1,844)
C27H21NO5S

>  <MolWeight> (1,844)
471.52434

>  <Cat> (1,844)
S8605

>  <Name> (1,844)
C188-9

>  <Synonyms> (1,844)
N/A

>  <Target> (1,844)
STAT3

>  <Form> (1,844)
free base

>  <CAS> (1,844)
432001-19-9

>  <URL> (1,844)
http://www.selleckchem.com/products/c188-9.html

$$$$
3PO.cdx
csChFnd80/03062013462D

 16 17  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 10  1  0  0  0  0
M  END
>  <Mol_ID> (1,845)
3531

>  <Formula> (1,845)
C13H10N2O

>  <MolWeight> (1,845)
210.2313

>  <Cat> (1,845)
S7639

>  <Name> (1,845)
3PO

>  <Synonyms> (1,845)
3-(3-pyridinyl)-1-(4-pyridinyl)-2-propen-1-one

>  <Target> (1,845)
PFKFB3

>  <Form> (1,845)
free base

>  <CAS> (1,845)
18550-98-6

>  <URL> (1,845)
http://www.selleckchem.com/products/3po.html

$$$$
H3B-6527.cdx
csChFnd80/03062013462D

 43 46  0  0  0  0  0  0  0  0999 V2000
    6.0622    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   10.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    9.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   10.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   13.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    9.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    6.3000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.1000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  6  8  1  0  0  0  0
  5  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  2  0  0  0  0
  7 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18  7  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
  9 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 21  1  0  0  0  0
 23 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 32  1  0  0  0  0
 37 38  1  0  0  0  0
 33 39  1  0  0  0  0
 36 40  1  0  0  0  0
 34 41  1  0  0  0  0
 41 42  1  0  0  0  0
 40 43  1  0  0  0  0
M  END
>  <Mol_ID> (1,846)
3537

>  <Formula> (1,846)
C29H34Cl2N8O4

>  <MolWeight> (1,846)
629.53746

>  <Cat> (1,846)
S8675

>  <Name> (1,846)
H3B-6527

>  <Synonyms> (1,846)
N/A

>  <Target> (1,846)
FGFR4

>  <Form> (1,846)
free base

>  <CAS> (1,846)
1702259-66-2

>  <URL> (1,846)
http://www.selleckchem.com/products/h3b-6527.html

$$$$
S3681.cdx
csChFnd80/03062013462D

 34 35  0  0  0  0  0  0  0  0999 V2000
    6.1163    2.1301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1163    3.4600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3307    1.4168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9116    1.4168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9116    4.2021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3307    4.2021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5354    2.1301    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6876    2.1301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9116    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6876    3.4600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9116    5.5900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5354    3.4600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7404    2.7758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5354    0.7421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9258    2.1301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1595    2.7854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3835    2.1301    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5979    2.7758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3835    0.7421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7836    2.1107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0076    2.7179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2028    2.1107    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.4460    2.7179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1929    0.6747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6314    2.1107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8651    2.7854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0698    2.0337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0698    0.6455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3036    2.7179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  1  0  0  0
  7 14  1  6  0  0  0
  7 12  1  0  0  0  0
  8 15  1  0  0  0  0
  8 10  2  0  0  0  0
 10 16  1  0  0  0  0
 13 17  1  0  0  0  0
 16 32  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  1  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  1  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
M  END
>  <Mol_ID> (1,847)
3539

>  <Formula> (1,847)
C31H52O3

>  <MolWeight> (1,847)
472.74278

>  <Cat> (1,847)
S3681

>  <Name> (1,847)
Vitamin E Acetate

>  <Synonyms> (1,847)
Tocopherol acetate

>  <Target> (1,847)
Others

>  <Form> (1,847)
free base

>  <CAS> (1,847)
58-95-7

>  <URL> (1,847)
http://www.selleckchem.com/products/vitamin-e-acetate.html

$$$$
S3861 Sodium Demethylcantharidate.cdx
csChFnd80/03062013462D

 14 15  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.5124    2.9876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  3  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  2  0  0  0  0
  4 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
  9 10  1  0  0  0  0
M  END
>  <Mol_ID> (1,848)
3544

>  <Formula> (1,848)
C8H9NaO5

>  <MolWeight> (1,848)
208.14383

>  <Cat> (1,848)
S3861

>  <Name> (1,848)
Sodium Demethylcantharidate

>  <Synonyms> (1,848)
Sodium norcantharidin

>  <Target> (1,848)
Others

>  <Form> (1,848)
sodium salt

>  <CAS> (1,848)
13114-29-9

>  <URL> (1,848)
http://www.selleckchem.com/products/sodium-demethylcantharidate.html

$$$$
S5144 Neferine.cdx
csChFnd80/03062013462D

 46 51  0  0  0  0  0  0  0  0999 V2000
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   12.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   13.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    8.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  6  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 11  1  0  0  0  0
  9 14  1  0  0  0  0
  9 10  1  0  0  0  0
 10 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  2  0  0  0  0
 17 21  1  0  0  0  0
 18 22  2  0  0  0  0
 18 23  1  0  0  0  0
 20 24  1  0  0  0  0
 21 24  2  0  0  0  0
 22 25  1  0  0  0  0
 23 26  2  0  0  0  0
 23 27  1  0  0  0  0
 24 28  1  0  0  0  0
 25 29  1  0  0  0  0
 25 30  2  0  0  0  0
 26 30  1  0  0  0  0
 28 31  1  0  0  0  0
 32 29  1  6  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 33 35  2  0  0  0  0
 33 36  1  0  0  0  0
 34 37  1  0  0  0  0
 34 38  1  0  0  0  0
 35 39  1  0  0  0  0
 35 40  1  0  0  0  0
 36 41  2  0  0  0  0
 37 40  1  0  0  0  0
 39 42  2  0  0  0  0
 41 43  1  0  0  0  0
 41 42  1  0  0  0  0
 42 44  1  0  0  0  0
 43 45  1  0  0  0  0
 44 46  1  0  0  0  0
M  END
>  <Mol_ID> (1,849)
3547

>  <Formula> (1,849)
C38H44N2O6

>  <MolWeight> (1,849)
624.76576

>  <Cat> (1,849)
S5144

>  <Name> (1,849)
Neferine

>  <Synonyms> (1,849)
(R)-1,2-Dimethoxyaporphine

>  <Target> (1,849)
Others

>  <Form> (1,849)
free base

>  <CAS> (1,849)
2292-16-2

>  <URL> (1,849)
http://www.selleckchem.com/products/neferine.html

$$$$
S5141 Pyrithioxin.cdx
csChFnd80/03062013462D

 24 25  0  0  0  0  0  0  0  0999 V2000
    3.6448    4.1740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6398    5.5739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4349    3.4696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8597    3.4783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.2696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.2783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2199    4.1653    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0696    4.1826    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2149    5.5653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4198    7.6696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0646    5.5826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2846    3.4870    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4945    4.1913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7094    3.4956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7144    2.0957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9194    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9294    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5045    1.3913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1343    3.5043    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1393    2.1043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9344    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2896    2.0870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3542    1.4087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7  9  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 20 21  2  0  0  0  0
 21 24  1  0  0  0  0
M  END
>  <Mol_ID> (1,850)
3550

>  <Formula> (1,850)
C16H20N2O4S2

>  <MolWeight> (1,850)
368.471

>  <Cat> (1,850)
S5141

>  <Name> (1,850)
Pyrithioxin

>  <Synonyms> (1,850)
Bonifen, Encefabol, Pyritinol, Vitamin B6 disulfide

>  <Target> (1,850)
Others

>  <Form> (1,850)
free base

>  <CAS> (1,850)
1098-97-1

>  <URL> (1,850)
http://www.selleckchem.com/products/pyrithioxin.html

$$$$
Takinib.cdx
csChFnd80/03062013462D

 24 26  0  0  0  0  0  0  0  0999 V2000
    0.0000    5.5360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.4360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.5360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.2360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7563    3.7034    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    4.8360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7563    5.9686    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9792    4.8360    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6792    6.0484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0792    6.0484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7792    4.8360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1792    4.8360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8792    6.0484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1792    7.2609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7792    7.2609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8792    3.6235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1792    2.4111    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1890    2.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2522    1.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6848    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9792    7.2609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2792    3.6235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 14 18  1  0  0  0  0
 18 19  1  0  0  0  0
  7 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 11 23  2  0  0  0  0
 18 24  2  0  0  0  0
M  END
>  <Mol_ID> (1,851)
3554

>  <Formula> (1,851)
C18H18N4O2

>  <MolWeight> (1,851)
322.36112

>  <Cat> (1,851)
S8663

>  <Name> (1,851)
Takinib

>  <Synonyms> (1,851)
EDHS-206

>  <Target> (1,851)
TAK1,IRAK4,IRAK1

>  <Form> (1,851)
free base

>  <CAS> (1,851)
1111556-37-6

>  <URL> (1,851)
http://www.selleckchem.com/products/takinib.html

$$$$
CA3.cdx
csChFnd80/03062013462D

 33 37  0  0  0  0  0  0  0  0999 V2000
    5.8585    5.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4262    3.6711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3633    2.6309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7326    2.9223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1649    4.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2279    5.2941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8654    2.0997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9978    2.9229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5649    4.2543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3673    2.6321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3039    3.6728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8709    5.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5014    5.2949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0569    3.3797    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.7046    3.0174    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6945    4.7320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4192    2.0274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6733    3.3820    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.0256    3.0197    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.0357    4.7343    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3110    2.0297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7146    4.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3623    3.6450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9899    1.3027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3422    1.6651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3880    1.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7403    1.3050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7302    2.2950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3679    3.6473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0156    4.0096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8657    0.6997    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0784    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  9  1  0  0  0  0
  2 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  2  0  0  0  0
 11 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 18 21  2  0  0  0  0
 15 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 15  1  0  0  0  0
 19 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 19  1  0  0  0  0
  7 32  2  0  0  0  0
 32 33  1  0  0  0  0
M  END
>  <Mol_ID> (1,852)
3555

>  <Formula> (1,852)
C23H27N3O5S2

>  <MolWeight> (1,852)
489.60758

>  <Cat> (1,852)
S8661

>  <Name> (1,852)
CA3

>  <Synonyms> (1,852)
N/A

>  <Target> (1,852)
YAP/TEAD interaction

>  <Form> (1,852)
free base

>  <CAS> (1,852)
300802-28-2

>  <URL> (1,852)
http://www.selleckchem.com/products/ca3.html

$$$$
PTC-028.cdx
csChFnd80/03062013462D

 29 32  0  0  0  0  0  0  0  0999 V2000
    2.4249    4.4291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.0291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.3291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.0291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.4291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.1291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.1291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    6.3415    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    3.9167    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.8291    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.3291    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.0291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.3291    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.0291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.4291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.1291    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.4291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.3291    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0583    0.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4277    0.6457    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1277    1.8581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1909    2.8985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0179    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4971    2.1492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9297    3.4807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9929    4.5211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6235    4.2300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4255    5.8526    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.2991    3.7718    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 14 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 18  1  0  0  0  0
 19 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 22  1  0  0  0  0
 26 28  1  0  0  0  0
 25 29  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
M  END
>  <Mol_ID> (1,853)
3556

>  <Formula> (1,853)
C19H12F5N5

>  <MolWeight> (1,853)
405.324096

>  <Cat> (1,853)
S8662

>  <Name> (1,853)
PTC-028

>  <Synonyms> (1,853)
N/A

>  <Target> (1,853)
BMI-1

>  <Form> (1,853)
free base

>  <CAS> (1,853)
1782970-28-8

>  <URL> (1,853)
http://www.selleckchem.com/products/ptc-028.html

$$$$
S4791 S-allyl-L-cysteine.cdx
csChFnd80/03062013462D

 10  9  0  0  0  0  0  0  0  0999 V2000
    6.0622    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
M  END
>  <Mol_ID> (1,854)
3562

>  <Formula> (1,854)
C6H11NO2S

>  <MolWeight> (1,854)
161.22204

>  <Cat> (1,854)
S4791

>  <Name> (1,854)
S-allyl-L-cysteine

>  <Synonyms> (1,854)
S-Allylcysteine

>  <Target> (1,854)
Others

>  <Form> (1,854)
free base

>  <CAS> (1,854)
21593-77-1

>  <URL> (1,854)
http://www.selleckchem.com/products/s-allyl-l-cysteine.html

$$$$
S5136 Calcium folinate.cdx
csChFnd80/03062013462D

 36 37  0  0  0  0  0  0  0  0999 V2000
   17.6717    1.7626    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
    3.6577    7.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8747    6.3010    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6577    8.3992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4341    6.2971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0854    7.0000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8747    4.9116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8577    9.0920    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4237    9.1117    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2042    7.0072    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4341    4.9321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0854    8.4096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2948    6.3017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0971    4.2059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1952    8.4025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5095    7.0031    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.0926    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7216    6.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9559    7.0159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7216    4.9314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1579    6.3219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9500    4.2221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1579    4.9242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3690    4.2250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5810    4.9248    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3690    2.8233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7944    4.2242    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.9583    4.8964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7569    2.8247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1937    4.2115    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   16.9583    6.2969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5603    2.1226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5538    0.7514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7585    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   13.3408    0.0511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6618    4.2113    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 14  2  0  0  0  0
  8 12  1  0  0  0  0
  9 15  1  0  0  0  0
 10 15  2  0  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 27 25  1  6  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  2  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 35  2  0  0  0  0
 33 34  1  0  0  0  0
  7 36  1  0  0  0  0
  6 13  1  0  0  0  0
M  END
>  <Mol_ID> (1,855)
3566

>  <Formula> (1,855)
C20H21CaN7O7

>  <MolWeight> (1,855)
511.50144

>  <Cat> (1,855)
S5136

>  <Name> (1,855)
Calcium folinate

>  <Synonyms> (1,855)
Leucovorin calcium, Folinic acid calcium salt, Wellcovorin

>  <Target> (1,855)
Others

>  <Form> (1,855)
calcium salt

>  <CAS> (1,855)
1492-18-8

>  <URL> (1,855)
http://www.selleckchem.com/products/calcium-folinate.html

$$$$
S4786 S-Methyl-L-cysteine.cdx
csChFnd80/03062013462D

  8  7  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  5  8  1  0  0  0  0
M  END
>  <Mol_ID> (1,856)
3567

>  <Formula> (1,856)
C4H9NO2S

>  <MolWeight> (1,856)
135.18476

>  <Cat> (1,856)
S4786

>  <Name> (1,856)
S-Methyl-L-cysteine

>  <Synonyms> (1,856)
 S-Methylcysteine

>  <Target> (1,856)
Others

>  <Form> (1,856)
free base

>  <CAS> (1,856)
1187-84-4

>  <URL> (1,856)
http://www.selleckchem.com/products/s-methyl-l-cysteine.html

$$$$
S5111 7-Ethylcamptothecin.cdx
csChFnd80/03062013462D

 28 32  0  0  0  0  0  0  0  0999 V2000
    8.0251    1.9038    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3251    3.1162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0251    4.3285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4251    4.3285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1250    3.1162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5250    3.1162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2250    1.9038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5250    0.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1250    0.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4251    1.9038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0882    5.3689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8094    4.7996    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5305    5.3689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3978    4.5461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5442    3.1537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8232    2.5844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9557    3.4073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1190    5.1156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4202    2.3396    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1327    2.9002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9863    4.2925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3840    6.7612    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6287    1.1702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1250    5.5410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5250    5.5410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4101    1.3497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0799    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  1 10  2  0  0  0  0
  5 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 18 21  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
  2 17  1  0  0  0  0
  3 11  1  0  0  0  0
 20 22  2  0  0  0  0
 13 23  2  0  0  0  0
 19 24  1  6  0  0  0
 25 26  1  0  0  0  0
  4 25  1  0  0  0  0
 27 28  1  0  0  0  0
 19 27  1  1  0  0  0
M  END
>  <Mol_ID> (1,857)
3580

>  <Formula> (1,857)
C22H20N2O4

>  <MolWeight> (1,857)
376.4052

>  <Cat> (1,857)
S5111

>  <Name> (1,857)
7-Ethylcamptothecin

>  <Synonyms> (1,857)
N/A

>  <Target> (1,857)
Others

>  <Form> (1,857)
free base

>  <CAS> (1,857)
78287-27-1

>  <URL> (1,857)
http://www.selleckchem.com/products/7-ethylcamptothecin.html

$$$$
S5113 Propyl gallate.cdx
csChFnd80/03062013462D

 15 15  0  0  0  0  0  0  0  0999 V2000
    3.6298    2.1150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4176    1.4152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6298    3.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8465    1.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2010    2.1176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4288    4.2029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    2.1059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8465    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2010    3.5301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4242    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4288    5.6193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2651    1.4029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0033    4.2216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4745    2.1011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6881    1.4004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6  9  2  0  0  0  0
  7 12  1  0  0  0  0
  9 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
>  <Mol_ID> (1,858)
3587

>  <Formula> (1,858)
C10H12O5

>  <MolWeight> (1,858)
212.19928

>  <Cat> (1,858)
S5113

>  <Name> (1,858)
Propyl gallate

>  <Synonyms> (1,858)
Gallic acid propyl esterZ, n-Propyl gallate

>  <Target> (1,858)
Others

>  <Form> (1,858)
free base

>  <CAS> (1,858)
121-79-9

>  <URL> (1,858)
http://www.selleckchem.com/products/propyl-gallate.html

$$$$
GO-203.cdx
csChFnd80/03062013462D

167165  0  0  0  0  0  0  0  0999 V2000
   30.5501   15.7573    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   29.3514   15.0346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.1390   14.3363    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.1390   12.6273    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   26.9266   11.9255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7142   12.6273    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.7142   14.0273    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   24.5018   14.7255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2859   14.0273    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.2859   12.6273    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.0735   11.9255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8611   12.6273    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.8611   14.0273    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.6487   14.7255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4363   14.0273    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.4363   12.6273    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5523   10.3831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3399   11.0813    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3399   12.4813    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1275   13.1831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9151   12.4813    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9151   11.0813    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7027   10.3831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4868   11.0813    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4868   12.4813    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2744   13.1831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0655   12.4813    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0655    9.6918    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2884    9.0142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2884    7.6142    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0760    6.9125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8636    7.6142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6547    6.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3902    7.6454    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6547    5.5125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0760    5.5125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3024    4.8352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8776    4.7936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5008    9.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8531    8.9936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6407    9.6918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    8.9936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.6918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.9936    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2744   14.5831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6992   13.1831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6992   15.8196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9116   16.5179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1240   15.8196    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3333   16.5179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3333   17.9179    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5457   15.8196    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7027    8.9831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1380   10.4037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1380    9.0037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3504    8.3055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3504    6.9055    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1345    6.2037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1345    4.8037    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8700    6.9370    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1275   14.5831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5523   13.1831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7752   12.5020    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.5523    8.9831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.6627   11.9462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6627   10.5462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5962    9.2781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3282   10.0079    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.5962    7.8781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.6487   16.1255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.0735   14.7255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0735   16.4346    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   22.0735   10.5255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.5123   11.9462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5123    9.3131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7247    8.6149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9336    9.3131    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.1460    8.6149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.1460    7.2149    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.3584    9.3131    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.5018   16.1255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.9231   14.7255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9231   16.1255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0395   18.3697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0395   19.7697    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.8271   20.4680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8271   21.8680    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.6147   19.7697    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.9266   10.5255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.3514   11.9255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.5638   12.6273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.7762   11.9255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.9886   12.6273    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   34.2115   11.9462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.2115   10.5462    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   35.4239   12.6479    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.3514   16.4346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.5501   17.1573    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   31.7727   17.8346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.9851   17.1328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.7727   19.2346    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   32.9851   19.9328    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   34.1975   19.2346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.4099   19.9328    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   35.4099   21.3328    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   34.1838   22.0104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.9714   21.3122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.1838   23.4104    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   32.9714   24.1122    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   31.7590   23.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.5326   24.0912    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   30.5326   25.4912    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.3062   26.1684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0938   25.4667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.3062   27.5684    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   30.5186   28.2667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.7310   27.5684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.9399   28.2667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.1523   27.5684    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   35.3647   28.2667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.3647   29.6667    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   36.5771   27.5684    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.0417   28.2982    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.3202   23.3894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0938   24.0667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8814   23.3684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6554   24.0460    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.4426   23.3478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4426   21.9478    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.1434   24.0667    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   31.7590   22.0104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   35.3962   24.1122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.6051   23.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.8315   24.0912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.0404   23.3894    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   40.2665   24.0667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.2665   25.4667    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   41.4789   23.3684    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   36.6191   19.2346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.8315   19.9328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.0439   19.2346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.2563   19.9328    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   41.4652   19.2346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.4652   17.8346    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   42.6776   19.9328    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   34.1975   17.8346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.5603   19.9328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3479   19.2346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.1218   19.9122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9094   19.2104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.6865   19.8912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6865   21.2912    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.4706   19.1894    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   31.7625   15.0556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.9851   15.7328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.1975   15.0346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.4239   15.7122    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   36.6328   15.0136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.6328   13.6136    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   37.8592   15.6912    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.1972    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9848    2.1000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.1972    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.9848    0.7000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.4097    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6221    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.4097    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 98  1  6  0  0  0
  1154  1  0  0  0  0
  2  3  1  0  0  0  0
  2 97  2  0  0  0  0
  4  3  1  6  0  0  0
  4  5  1  0  0  0  0
  4 90  1  0  0  0  0
  5  6  1  0  0  0  0
  5 89  2  0  0  0  0
  7  6  1  1  0  0  0
  7  8  1  0  0  0  0
  7 82  1  0  0  0  0
  8  9  1  0  0  0  0
  8 81  2  0  0  0  0
 10  9  1  6  0  0  0
 10 11  1  0  0  0  0
 10 74  1  0  0  0  0
 11 12  1  0  0  0  0
 11 73  2  0  0  0  0
 13 12  1  1  0  0  0
 13 14  1  0  0  0  0
 13 71  1  0  0  0  0
 14 15  1  0  0  0  0
 14 70  2  0  0  0  0
 16 15  1  6  0  0  0
 16 17  1  0  0  0  0
 16 65  1  0  0  0  0
 17 18  1  0  0  0  0
 17 64  2  0  0  0  0
 19 18  1  1  0  0  0
 19 20  1  0  0  0  0
 19 62  1  0  0  0  0
 20 21  1  0  0  0  0
 20 61  2  0  0  0  0
 22 21  1  6  0  0  0
 22 23  1  0  0  0  0
 22 54  1  0  0  0  0
 23 24  1  0  0  0  0
 23 53  2  0  0  0  0
 25 24  1  1  0  0  0
 25 26  1  0  0  0  0
 25 46  1  0  0  0  0
 26 27  1  0  0  0  0
 26 45  2  0  0  0  0
 28 27  1  1  0  0  0
 28 29  1  0  0  0  0
 28 40  1  0  0  0  0
 29 30  1  0  0  0  0
 29 39  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 36  1  1  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 36 37  1  0  0  0  0
 36 38  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 50 52  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  2  0  0  0  0
 58 60  1  0  0  0  0
 62 63  1  0  0  0  0
 65 66  1  0  0  0  0
 66 67  1  0  0  0  0
 67 68  1  0  0  0  0
 67 69  2  0  0  0  0
 71 72  1  0  0  0  0
 74 75  1  0  0  0  0
 75 76  1  0  0  0  0
 76 77  1  0  0  0  0
 77 78  1  0  0  0  0
 78 79  2  0  0  0  0
 78 80  1  0  0  0  0
 82 83  1  0  0  0  0
 83 84  1  0  0  0  0
 84 85  1  0  0  0  0
 85 86  1  0  0  0  0
 86 87  2  0  0  0  0
 86 88  1  0  0  0  0
 90 91  1  0  0  0  0
 91 92  1  0  0  0  0
 92 93  1  0  0  0  0
 93 94  1  0  0  0  0
 94 95  2  0  0  0  0
 94 96  1  0  0  0  0
 98 99  1  0  0  0  0
 99100  2  0  0  0  0
101 99  1  1  0  0  0
101102  1  0  0  0  0
101147  1  0  0  0  0
102103  1  0  0  0  0
103104  1  0  0  0  0
103146  2  0  0  0  0
104105  1  6  0  0  0
104139  1  0  0  0  0
105106  1  0  0  0  0
106107  2  0  0  0  0
108106  1  6  0  0  0
108109  1  0  0  0  0
108132  1  0  0  0  0
109110  1  0  0  0  0
110111  1  0  0  0  0
110131  2  0  0  0  0
111112  1  1  0  0  0
111124  1  0  0  0  0
112113  1  0  0  0  0
113114  2  0  0  0  0
115113  1  6  0  0  0
115116  1  0  0  0  0
115123  1  0  0  0  0
116117  1  0  0  0  0
117118  1  0  0  0  0
118119  1  0  0  0  0
119120  1  0  0  0  0
120121  2  0  0  0  0
120122  1  0  0  0  0
124125  1  0  0  0  0
125126  1  0  0  0  0
126127  1  0  0  0  0
127128  1  0  0  0  0
128129  2  0  0  0  0
128130  1  0  0  0  0
132133  1  0  0  0  0
133134  1  0  0  0  0
134135  1  0  0  0  0
135136  1  0  0  0  0
136137  2  0  0  0  0
136138  1  0  0  0  0
139140  1  0  0  0  0
140141  1  0  0  0  0
141142  1  0  0  0  0
142143  1  0  0  0  0
143144  2  0  0  0  0
143145  1  0  0  0  0
147148  1  0  0  0  0
148149  1  0  0  0  0
149150  1  0  0  0  0
150151  1  0  0  0  0
151152  2  0  0  0  0
151153  1  0  0  0  0
154155  1  0  0  0  0
155156  1  0  0  0  0
156157  1  0  0  0  0
157158  1  0  0  0  0
158159  2  0  0  0  0
158160  1  0  0  0  0
161162  1  0  0  0  0
161163  1  0  0  0  0
161164  1  0  0  0  0
161165  1  0  0  0  0
165166  1  0  0  0  0
165167  2  0  0  0  0
M  END
>  <Mol_ID> (1,859)
3599

>  <Formula> (1,859)
C89H171F3N52O21S2

>  <MolWeight> (1,859)
2426.7710496

>  <Cat> (1,859)
S8674

>  <Name> (1,859)
GO-203

>  <Synonyms> (1,859)
N/A

>  <Target> (1,859)
MUC-1C

>  <Form> (1,859)
trifluoroacetate

>  <CAS> (1,859)
1222186-26-6

>  <URL> (1,859)
http://www.selleckchem.com/products/go-203.html

$$$$
Stenabolic (SR9009).cdx
csChFnd80/03062013462D

 29 31  0  0  0  0  0  0  0  0999 V2000
    2.2701    7.6738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6701    7.6738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1027    9.0053    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.9701    9.8282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8374    9.0053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9701   11.2282    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.1825   11.9282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7576   11.9282    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.4930    6.5412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9235    5.2622    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7464    4.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5312    5.1159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9618    3.8369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1388    4.2759    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.0755    3.2355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3545    3.8049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2082    5.1973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8388    5.4883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5694    3.6906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    1.2790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2152    1.4253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7847    2.7043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2535    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.5669    3.1049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7794    3.8049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5669    1.7049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9918    3.1049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2042    3.8049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  1  1  0  0  0  0
  4  6  1  0  0  0  0
  2  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 14  1  0  0  0  0
 13 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 13  1  0  0  0  0
 21 24  1  0  0  0  0
 16 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
M  END
>  <Mol_ID> (1,860)
3610

>  <Formula> (1,860)
C20H24ClN3O4S

>  <MolWeight> (1,860)
437.94026

>  <Cat> (1,860)
S8692

>  <Name> (1,860)
Stenabolic (SR9009)

>  <Synonyms> (1,860)
N/A

>  <Target> (1,860)
REV-ERB-¦Á,REV-ERB-¦Â

>  <Form> (1,860)
free base

>  <CAS> (1,860)
1379686-30-2

>  <URL> (1,860)
http://www.selleckchem.com/products/stenabolic-sr9009.html

$$$$
S5033 Terconazole.cdx
csChFnd80/03062013462D

 36 40  0  0  0  0  0  0  0  0999 V2000
   14.3228    6.8085    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.2596    5.7681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4554    7.6314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3860    5.7681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3091    9.0237    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.3877   11.0932    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.6228    8.0210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8401    3.5155    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.8270    4.4366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3495    9.9605    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4230    2.1022    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7801   11.2395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0967    9.7237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6290    6.0592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7637    3.3962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0526    4.2155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1071    6.3375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6264    4.2088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8465    2.1133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4166    3.5044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6367    1.4088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2534    7.7299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2663    3.5221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0462    5.6176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1332    3.6873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2105    1.4022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4576    4.1456    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.6841    6.3364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5658    5.0188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4669    5.6337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8946    5.6375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2561    6.3221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4762    4.2265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0699    2.6469    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2105    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  1  0  0  0
  4  1  1  0  0  0  0
  7  1  1  0  0  0  0
  1  2  1  6  0  0  0
  9  2  1  0  0  0  0
 14  2  2  0  0  0  0
  5  3  1  0  0  0  0
 17  4  1  0  0  0  0
 10  5  1  0  0  0  0
 13  5  1  0  0  0  0
  6 13  2  0  0  0  0
  6 12  1  0  0  0  0
 22  7  1  0  0  0  0
  8 16  1  0  0  0  0
 18  8  1  0  0  0  0
 19  8  1  0  0  0  0
 15  9  2  0  0  0  0
 27  9  1  0  0  0  0
 12 10  2  0  0  0  0
 11 21  1  0  0  0  0
 26 11  1  0  0  0  0
 20 11  1  0  0  0  0
 29 14  1  0  0  0  0
 15 25  1  0  0  0  0
 16 23  1  0  0  0  0
 24 16  2  0  0  0  0
 17 31  1  1  0  0  0
 17 22  1  0  0  0  0
 20 18  1  0  0  0  0
 21 19  1  0  0  0  0
 23 33  2  0  0  0  0
 24 32  1  0  0  0  0
 25 29  2  0  0  0  0
 34 25  1  0  0  0  0
 26 35  1  0  0  0  0
 26 36  1  0  0  0  0
 28 31  1  0  0  0  0
 30 28  1  0  0  0  0
 32 30  2  0  0  0  0
 33 30  1  0  0  0  0
M  END
>  <Mol_ID> (1,861)
3611

>  <Formula> (1,861)
C26H31Cl2N5O3

>  <MolWeight> (1,861)
532.46204

>  <Cat> (1,861)
S5033

>  <Name> (1,861)
Terconazole

>  <Synonyms> (1,861)
Terazol 3, Terazol 7, Triaconazole, Gyno-Terazol 

>  <Target> (1,861)
Anti-infection

>  <Form> (1,861)
free base

>  <CAS> (1,861)
67915-31-5

>  <URL> (1,861)
http://selleckchem.com/products/terconazole.html

$$$$
S5049 Thiocolchicoside.cdx
csChFnd80/03062013462D

 39 42  0  0  0  0  0  0  0  0999 V2000
    7.2746    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3692    8.5729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7341    8.2614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7617    9.8342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    9.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3692    5.4271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3415    7.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8286    9.1342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3692   11.0956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7341    5.7386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7415    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8286   10.5342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7341   11.4071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0900   11.1417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0456   12.7720    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.3834   13.1847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4415    5.7876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7415    4.5751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8415    5.7876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  8  1  0  0  0  0
  3  7  2  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  2  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 37  1  0  0  0  0
  9 14  2  0  0  0  0
 10 16  1  0  0  0  0
 11 17  1  1  0  0  0
 11 16  1  0  0  0  0
 12 18  1  0  0  0  0
 13 19  2  0  0  0  0
 14 20  1  0  0  0  0
 15 36  1  0  0  0  0
 17 33  1  0  0  0  0
 18 21  2  0  0  0  0
 18 19  1  0  0  0  0
 19 22  1  0  0  0  0
 23 20  1  1  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  6  0  0  0
 27 30  1  0  0  0  0
 27 38  1  1  0  0  0
 28 31  1  1  0  0  0
 28 30  1  0  0  0  0
 30 32  1  6  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 38 39  1  0  0  0  0
M  END
>  <Mol_ID> (1,862)
3612

>  <Formula> (1,862)
C27H33NO10S

>  <MolWeight> (1,862)
563.61662

>  <Cat> (1,862)
S5049

>  <Name> (1,862)
Thiocolchicoside

>  <Synonyms> (1,862)
Thiocolchicine 2-glucoside analog, Coltramyl

>  <Target> (1,862)
GABA Receptor

>  <CAS> (1,862)
602-41-5

>  <URL> (1,862)
http://selleckchem.com/products/thiocolchicoside.html

$$$$
SHP099.cdx
csChFnd80/03062013462D

 24 25  0  0  0  0  0  0  0  0999 V2000
    0.0000    7.1792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.0792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.7792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.1792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.8792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.2792    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.8792    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.0792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.6792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.9792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.6792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.0792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.7792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.1792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.9792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.5792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.8792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.5792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.9792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.6792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0995    1.5792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0618    0.2269    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8477    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 14 15  1  0  0  0  0
 12 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 16  1  0  0  0  0
 19 22  1  0  0  0  0
 19 23  1  0  0  0  0
M  END
>  <Mol_ID> (1,863)
3614

>  <Formula> (1,863)
C16H20Cl3N5

>  <MolWeight> (1,863)
388.7225

>  <Cat> (1,863)
S8278

>  <Name> (1,863)
SHP099 hydrochloride

>  <Synonyms> (1,863)
N/A

>  <Target> (1,863)
phosphatase

>  <Form> (1,863)
hydrochloride 

>  <CAS> (1,863)
1801747-42-1(free base)

>  <URL> (1,863)
http://selleckchem.com/products/shp099-dihydrochloride.html

$$$$
S5059 Pixantrone Maleate.cdx
csChFnd80/03062013462D

 40 40  0  0  0  0  0  0  0  0999 V2000
    4.8497    3.1832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.5832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.4832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.2832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.1832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.5832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.4832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.2832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.0832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.6832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1832    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.5832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.1832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.4832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.6832    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.0832    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.2832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.3832    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.3832    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.5832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.3832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.3832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.0832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.6832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2927    4.4653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6927    4.4634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5943    5.6787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1943    5.6805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2960    6.8902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3943    5.6749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6960    6.8883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7943    5.6730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2927    0.0019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6927    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5943    1.2152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1943    1.2171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2960    2.4267    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3943    1.2115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6960    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7943    1.2096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  7  1  1  0  0  0  0
  4  2  1  0  0  0  0
  8  2  1  0  0  0  0
  5  3  1  0  0  0  0
  9  3  2  0  0  0  0
 10  4  2  0  0  0  0
  4  6  1  0  0  0  0
  6  5  2  0  0  0  0
 14  5  1  0  0  0  0
 17  6  1  0  0  0  0
 13  7  2  0  0  0  0
 16  7  1  0  0  0  0
 15  8  1  0  0  0  0
  8 12  2  0  0  0  0
 11 14  2  0  0  0  0
 20 11  1  0  0  0  0
 12 13  1  0  0  0  0
 21 15  1  0  0  0  0
 22 16  1  0  0  0  0
 20 17  2  0  0  0  0
 18 24  1  0  0  0  0
 19 23  1  0  0  0  0
 24 21  1  0  0  0  0
 23 22  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 26 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  2  0  0  0  0
 34 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
M  END
>  <Mol_ID> (1,864)
3621

>  <Formula> (1,864)
C25H27N5O10

>  <MolWeight> (1,864)
557.50938

>  <Cat> (1,864)
S5059

>  <Name> (1,864)
Pixantrone Maleate

>  <Synonyms> (1,864)
BBR-2778

>  <Target> (1,864)
Topoisomerase

>  <Form> (1,864)
dimaleate

>  <CAS> (1,864)
144675-97-8

>  <URL> (1,864)
http://selleckchem.com/products/pixantrone-maleate.html

$$$$
S5083 Lentinan.cdx
csChFnd80/03062013462D

 81 85  0  0  0  0  0  0  0  0999 V2000
    8.4830    4.7249    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7227    3.5536    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.8821    4.7249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8236    5.9963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3231    3.6261    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4227    2.3412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5713    5.9187    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4509    6.0497    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6808    4.8757    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6231    2.4136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9883    5.9061    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.8823    7.1280    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7509    7.2622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2817    4.8757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2031    2.4136    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.6934    7.1066    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.6883    4.6937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6102    8.3369    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4823    7.1280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4613    8.4926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5087    3.6421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5152    1.2230    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.0934    7.1066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0022    8.3258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9102    9.5494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7667    9.6957    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1007    3.6390    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1136    1.2124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2152    0.0105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7929    8.3182    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.6123   10.7654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4818   10.9112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3812    9.6911    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4000    2.4321    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4007    4.8514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4136    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1973    8.3185    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.0901    9.5402    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7688   12.1305    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6791   10.9023    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6812    8.4786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1001    6.0628    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8935    9.5242    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.8973    7.1060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8018   10.7527    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.6901    9.5402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3647   12.1231    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4688   13.3429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2791   10.9023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2935    9.5242    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2057   10.7407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1018   11.9652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6647   13.3356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8658   13.3429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9926   10.7350    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.2866   11.9552    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.3919   10.7278    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.0158   13.1640    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.8866   11.9552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.0976   11.9310    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.0919    9.5154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.4064   13.1520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.4976   11.9310    0.0000 *   0  0  0  0  0  0  0  0  0  0  0  0
   14.8035   13.1805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1043   14.3915    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.8086   15.5967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7137   14.3835    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.0981   16.8167    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.0042   15.5904    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.0137   13.1710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6935   16.8138    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.7981   18.0292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6042   15.5904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9935   18.0262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1969   18.0292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3158   14.3765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9217   14.3765    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8742   10.9023    0.0000 *   0  0  0  0  0  0  0  0  0  0  0  0
   12.1132    8.9617    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
   22.8327    8.2300    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  1  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  6  0  0  0
  7  3  1  1  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  1  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  1  0  0  0
  9 14  1  6  0  0  0
 15 10  1  1  0  0  0
 11 16  1  0  0  0  0
 11 17  1  6  0  0  0
 12 18  1  0  0  0  0
 12 19  1  6  0  0  0
 13 20  1  0  0  0  0
 15 21  1  0  0  0  0
 15 22  1  0  0  0  0
 16 23  1  1  0  0  0
 16 24  1  0  0  0  0
 18 25  1  1  0  0  0
 26 20  1  1  0  0  0
 21 27  1  0  0  0  0
 22 28  1  0  0  0  0
 22 29  1  6  0  0  0
 30 23  1  1  0  0  0
 25 31  1  0  0  0  0
 26 32  1  0  0  0  0
 26 33  1  0  0  0  0
 27 34  1  0  0  0  0
 27 35  1  1  0  0  0
 28 36  1  1  0  0  0
 30 37  1  0  0  0  0
 30 38  1  0  0  0  0
 32 39  1  0  0  0  0
 33 40  1  0  0  0  0
 33 41  1  6  0  0  0
 34 42  1  6  0  0  0
 35 43  1  0  0  0  0
 37 44  1  0  0  0  0
 37 45  1  6  0  0  0
 38 46  1  0  0  0  0
 38 47  1  6  0  0  0
 39 48  1  0  0  0  0
 39 49  1  1  0  0  0
 40 50  1  1  0  0  0
 44 51  1  1  0  0  0
 44 52  1  0  0  0  0
 46 53  1  1  0  0  0
 48 54  1  6  0  0  0
 49 55  1  0  0  0  0
 56 51  1  1  0  0  0
 56 57  1  0  0  0  0
 56 58  1  0  0  0  0
 57 59  1  0  0  0  0
 57 60  1  6  0  0  0
 58 61  1  0  0  0  0
 58 62  1  6  0  0  0
 59 63  1  0  0  0  0
 61 64  1  1  0  0  0
 66 65  1  1  0  0  0
 66 67  1  0  0  0  0
 66 68  1  0  0  0  0
 67 69  1  0  0  0  0
 68 70  1  0  0  0  0
 68 71  1  6  0  0  0
 69 72  1  0  0  0  0
 69 73  1  1  0  0  0
 70 74  1  1  0  0  0
 72 75  1  6  0  0  0
 73 76  1  0  0  0  0
  8  9  1  0  0  0  0
 18 24  1  0  0  0  0
 28 34  1  0  0  0  0
 40 48  1  0  0  0  0
 46 52  1  0  0  0  0
 61 63  1  0  0  0  0
 70 72  1  0  0  0  0
 59 77  1  1  0  0  0
 77 78  1  0  0  0  0
 53 65  1  0  0  0  0
 50 79  1  0  0  0  0
A   80
n
A   81
n
M  END
>  <Mol_ID> (1,865)
3625

>  <Formula> (1,865)
C42H70O35R2

>  <MolWeight> (1,865)
1134.9842

>  <Cat> (1,865)
S5083

>  <Name> (1,865)
Lentinan

>  <Synonyms> (1,865)
A823605, Bromoduline

>  <Target> (1,865)
Immunology & Inflammation related

>  <CAS> (1,865)
37339-90-5

>  <URL> (1,865)
http://selleckchem.com/products/lentinan.html

$$$$
S5091 Geranyl acetate.cdx
csChFnd80/03062013462D

 14 13  0  0  0  0  0  0  0  0999 V2000
    6.0624    0.6999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2748    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0624    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    0.6999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4875    0.6999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6998    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    0.6999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9123    0.6999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9123    2.0999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
M  END
>  <Mol_ID> (1,866)
3630

>  <Formula> (1,866)
C12H20O2

>  <MolWeight> (1,866)
196.286

>  <Cat> (1,866)
S5091

>  <Name> (1,866)
Geranyl acetate

>  <Synonyms> (1,866)
Geraniol acetate, Geranyl ethanoate

>  <Target> (1,866)
Others

>  <Form> (1,866)
free base

>  <CAS> (1,866)
105-87-3

>  <URL> (1,866)
http://selleckchem.com/products/geranyl-acetate.html

$$$$
S5200 Diaveridine.cdx
csChFnd80/03062013462D

 19 20  0  0  0  0  0  0  0  0999 V2000
    4.8587    2.0892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0719    2.7897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6370    2.7946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8587    0.7228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2851    2.0892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4301    2.0978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6535    0.0270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4957    2.7882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2851    0.7038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4301    0.7169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2177    2.7978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7191    2.0819    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4957    4.1866    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4946    0.0055    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2154    0.0156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0048    2.0975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7191    0.6995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9307    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 10  1  0  0  0  0
  8 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 14 17  2  0  0  0  0
 15 18  1  0  0  0  0
 17 19  1  0  0  0  0
M  END
>  <Mol_ID> (1,867)
3634

>  <Formula> (1,867)
C13H16N4O2

>  <MolWeight> (1,867)
260.29174

>  <Cat> (1,867)
S5200

>  <Name> (1,867)
Diaveridine

>  <Synonyms> (1,867)
AI3-23935, CCRIS-3784

>  <Target> (1,867)
DHFR

>  <Form> (1,867)
free base

>  <CAS> (1,867)
5355-16-8

>  <URL> (1,867)
http://selleckchem.com/products/diaveridine.html

$$$$
S5202 Quinocetone.cdx
csChFnd80/03062013462D

 23 25  0  0  0  0  0  0  0  0999 V2000
    3.6327    4.2006    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.6327    1.3902    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.8434    3.4979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8434    2.0929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4218    3.4979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4218    2.0929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0543    4.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6327    5.5909    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.6327    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.2652    3.4979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4759    4.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0543    5.5909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0543    1.3902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6868    3.4979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2109    4.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2109    1.3902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8976    4.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6868    2.0929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1085    3.4979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8976    1.3902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1085    2.0929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  5  1  1  0  0  0  0
  8  1  1  0  0  0  0
  2  4  2  0  0  0  0
  9  2  1  0  0  0  0
  2  6  1  0  0  0  0
  4  3  1  0  0  0  0
  7  3  1  0  0  0  0
 13  4  1  0  0  0  0
  6  5  2  0  0  0  0
 15  5  1  0  0  0  0
 16  6  1  0  0  0  0
 10  7  1  0  0  0  0
 12  7  2  0  0  0  0
 11 10  2  0  0  0  0
 14 11  1  0  0  0  0
 17 14  1  0  0  0  0
 18 14  2  0  0  0  0
 20 15  2  0  0  0  0
 19 16  2  0  0  0  0
 21 17  2  0  0  0  0
 22 18  1  0  0  0  0
 19 20  1  0  0  0  0
 23 21  1  0  0  0  0
 23 22  2  0  0  0  0
M  END
>  <Mol_ID> (1,868)
3636

>  <Formula> (1,868)
C18H14N2O3

>  <MolWeight> (1,868)
306.31536

>  <Cat> (1,868)
S5202

>  <Name> (1,868)
Quinocetone

>  <Synonyms> (1,868)
N/A

>  <Target> (1,868)
Anti-infection

>  <Form> (1,868)
free base

>  <CAS> (1,868)
81810-66-4

>  <URL> (1,868)
http://selleckchem.com/products/quinocetone.html

$$$$
S5209 Enoxacin Sesquihydrate.cdx
csChFnd80/03062013462D

 24 25  0  0  0  0  0  0  0  0999 V2000
    6.0541    2.8007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2702    2.0994    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0541    4.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8556    2.0994    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2702    0.7013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4819    2.8007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2702    4.8912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8556    4.8912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6439    2.8007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4819    4.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2702    6.2982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6439    4.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4278    2.0994    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6982    4.8912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4278    4.8912    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4278    0.7013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2205    2.8007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9054    4.1900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6982    6.2982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2205    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7013    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7092    0.4160    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
    8.4790    0.0034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  6 10  2  0  0  0  0
  7 11  2  0  0  0  0
  7 10  1  0  0  0  0
  8 12  2  0  0  0  0
  9 13  1  0  0  0  0
  9 12  1  0  0  0  0
 10 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 22  1  0  0  0  0
  5 24  1  0  0  0  0
A   23
?1.5H2O?
M  END
>  <Mol_ID> (1,869)
3639

>  <Formula> (1,869)
C15H17FN4O3R

>  <MolWeight> (1,869)
320.3188832

>  <Cat> (1,869)
S5209

>  <Name> (1,869)
Enoxacin Sesquihydrate

>  <Synonyms> (1,869)
Enoxacin hydrate

>  <Target> (1,869)
Anti-infection

>  <Form> (1,869)
sesquihydrate

>  <CAS> (1,869)
84294-96-2

>  <URL> (1,869)
http://selleckchem.com/products/enoxacin-sesquihydrate.html

$$$$
S5210 Sulfamethazine Sodium Salt.cdx
csChFnd80/03062013462D

 20 21  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5497    2.2876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1497    4.7124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  2  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  8 12  2  0  0  0  0
  9 12  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  2  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
>  <Mol_ID> (1,870)
3640

>  <Formula> (1,870)
C12H13N4NaO2S

>  <MolWeight> (1,870)
300.31199

>  <Cat> (1,870)
S5210

>  <Name> (1,870)
Sulfamethazine Sodium Salt

>  <Synonyms> (1,870)
Sulfadimethyldiazine Sodium Salt

>  <Target> (1,870)
Anti-infection

>  <Form> (1,870)
sodium salt 

>  <CAS> (1,870)
1981-58-4

>  <URL> (1,870)
http://selleckchem.com/products/sulfamethazine-sodium-salt.html

$$$$
S5211 4-Aminosalicylic acid.cdx
csChFnd80/03062013462D

 11 11  0  0  0  0  0  0  0  0999 V2000
    4.1858    2.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4942    1.2126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4849    3.6237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5860    2.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1121    1.2068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1943    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1003    3.6153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2216    1.1644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3486    3.5863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4002    2.3980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.3980    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <Mol_ID> (1,871)
3641

>  <Formula> (1,871)
C7H7NO3

>  <MolWeight> (1,871)
153.13538

>  <Cat> (1,871)
S5211

>  <Name> (1,871)
4-Aminosalicylic acid

>  <Synonyms> (1,871)
para-aminosalicylic acid, Aminosalicylic acid, 4-aminosalicylate

>  <Target> (1,871)
Anti-infection

>  <Form> (1,871)
free base

>  <CAS> (1,871)
65-49-6

>  <URL> (1,871)
http://selleckchem.com/products/4-aminosalicylic-acid.html

$$$$
INCB39110 (Itacitinib).cdx
csChFnd80/03062013462D

 40 45  0  0  0  0  0  0  0  0999 V2000
    0.0108    2.1093    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2070    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    0.6906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4356    2.0905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2287    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7529    0.2477    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5845    1.3739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7704    2.5128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2395    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3785    5.0140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9562    6.3488    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5562    6.3596    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1133    5.0315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7878    7.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9140    6.6433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7457    7.7696    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6195    8.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6616    8.3066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8187    9.6978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9758   11.0889    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1301    7.9778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0027    6.8831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3871    7.0913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8989    8.3944    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0263    9.4892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6419    9.2809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2834    8.6027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1559    7.5079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7952    9.9058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6441    6.2048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5167    5.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9011    5.3183    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4130    6.6214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5404    7.7162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0049    3.8070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7018    4.3188    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.3080    3.2951    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.4931    2.5039    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.2597    5.9966    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 10  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 15  1  0  0  0  0
 15 19  1  0  0  0  0
 19 20  1  0  0  0  0
 17 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 22  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 29 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 29  1  0  0  0  0
 32 36  1  0  0  0  0
 31 40  1  0  0  0  0
 20 21  3  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 36 39  1  0  0  0  0
M  END
>  <Mol_ID> (1,872)
3643

>  <Formula> (1,872)
C26H23F4N9O

>  <MolWeight> (1,872)
553.5141328

>  <Cat> (1,872)
S7812

>  <Name> (1,872)
Itacitinib (INCB39110)

>  <Synonyms> (1,872)
N/A

>  <Target> (1,872)
JAK

>  <Form> (1,872)
free base

>  <CAS> (1,872)
1334298-90-6

>  <URL> (1,872)
http://selleckchem.com/produ-------------------cts/itacitinib-incb39110.html

$$$$
GDC-0810.cdx
csChFnd80/03062013462D

 32 35  0  0  0  0  0  0  0  0999 V2000
    2.1544    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    3.9326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    1.6674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4290    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4290    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6414    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8539    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0663    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2787    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0663    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4290    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4290    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    8.4000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.6414    8.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  2  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 11 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 11  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 13 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 13  1  0  0  0  0
 30 31  1  0  0  0  0
 28 32  1  0  0  0  0
M  END
>  <Mol_ID> (1,873)
3644

>  <Formula> (1,873)
C26H20ClFN2O2

>  <MolWeight> (1,873)
446.9006032

>  <Cat> (1,873)
S7855

>  <Name> (1,873)
Brilanestrant (GDC-0810, ARN-810)

>  <Synonyms> (1,873)
N/A

>  <Target> (1,873)
Estrogen/progestogen Receptor

>  <Form> (1,873)
free base

>  <CAS> (1,873)
1365888-06-7

>  <URL> (1,873)
http://selleckchem.com/products/brilanestrant-gdc-0810-arn-810.html

$$$$
S5045 Nomilin.cdx
csChFnd80/03062013462D

 39 44  0  0  0  0  0  0  0  0999 V2000
    8.1413    4.3026    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9215    3.6125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1413    5.7122    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.3566    3.6125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.1413    2.8930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7113    4.3269    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9215    2.2223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5763    4.9540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3566    6.4072    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9215    6.4072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1413    7.1267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5765    4.3269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4960    3.6319    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7113    5.7122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7113    1.5225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1851    1.5030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3566    7.7973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5765    5.6879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8305    3.6561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4960    2.2223    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4073    4.5020    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.7147    5.0221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2727    8.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5085    8.5799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4073    1.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367    4.1955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7329    5.8434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7733    9.9700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0953    9.9263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367    1.6537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4145    2.9611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7123    6.7766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.9368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4145    6.3877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0428    8.1231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7113    2.9173    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9967    0.9148    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3972    0.3623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0449    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  1  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  1  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  6  0  0  0
  4 12  1  0  0  0  0
  4  5  1  1  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 36  1  6  0  0  0
  7 15  1  0  0  0  0
  7 16  2  0  0  0  0
  9 17  1  6  0  0  0
  9 18  1  0  0  0  0
 10 14  1  0  0  0  0
 12 19  2  0  0  0  0
 12 18  1  0  0  0  0
 13 20  1  0  0  0  0
 13 21  1  0  0  0  0
 13 22  1  1  0  0  0
 15 20  1  0  0  0  0
 17 23  1  0  0  0  0
 17 24  2  0  0  0  0
 20 25  1  0  0  0  0
 20 37  1  6  0  0  0
 21 26  1  0  0  0  0
 21 27  1  0  0  0  0
 23 28  2  0  0  0  0
 24 29  1  0  0  0  0
 25 30  1  0  0  0  0
 26 31  1  0  0  0  0
 27 32  1  0  0  0  0
 28 29  1  0  0  0  0
 30 31  1  0  0  0  0
 31 33  2  0  0  0  0
 32 34  1  0  0  0  0
 32 35  2  0  0  0  0
 25 38  1  0  0  0  0
 25 39  1  0  0  0  0
M  END
>  <Mol_ID> (1,874)
3649

>  <Formula> (1,874)
C28H34O9

>  <MolWeight> (1,874)
514.56416

>  <Cat> (1,874)
S5045

>  <Name> (1,874)
Nomilin

>  <Synonyms> (1,874)
N/A

>  <Target> (1,874)
Others

>  <Form> (1,874)
free base

>  <CAS> (1,874)
1063-77-0

>  <URL> (1,874)
http://selleckchem.com/products/nomilin.html

$$$$
S5062 Daclatasvir Digydrochloride.cdx
csChFnd80/03062013462D

 56 59  0  0  0  0  0  0  0  0999 V2000
   25.8373    3.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5373    4.9729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9373    4.9729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6373    3.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9373    2.5481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5373    2.5481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4373    3.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7373    2.5481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3373    2.5481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6373    3.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3373    4.9729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7373    4.9729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2373    3.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4144    4.8931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0829    4.4605    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.0829    3.0605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4144    2.6279    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.0373    3.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9503    2.2376    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.6188    2.6702    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.7959    1.5376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6188    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9503    0.8376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.8602    2.6279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.1917    3.0605    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   32.1917    4.4605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.8602    4.8931    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   33.3243    5.2834    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.1862    4.0017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1230    5.0421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8168    4.2928    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.8800    3.2524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3842    5.6243    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3111    1.9255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5153    3.5424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0195    5.9143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5884    7.2412    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0860    4.8775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2237    7.5312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.6558    4.8508    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   35.4787    5.9834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.6558    7.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.3243    6.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.0869    3.5239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.1534    2.4871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   36.4515    3.2338    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   37.3851    4.2706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.7497    3.9806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.9540    5.5975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.8827    1.9070    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   38.2473    1.6169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.6784    0.2901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   39.1809    2.6537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   40.0431    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7222   31.3253    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   31.3253    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
  7 12  2  0  0  0  0
  1  7  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 13  1  0  0  0  0
  4 18  1  0  0  0  0
 19 16  1  6  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 19  1  0  0  0  0
 18 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 18  1  0  0  0  0
 28 26  1  6  0  0  0
 20 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  6  0  0  0
 31 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
 33 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  2  0  0  0  0
 37 39  1  0  0  0  0
 28 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 28  1  0  0  0  0
 40 44  1  0  0  0  0
 44 45  2  0  0  0  0
 44 46  1  0  0  0  0
 46 47  1  6  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 46 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 51 53  2  0  0  0  0
 52 54  1  0  0  0  0
M  END
>  <Mol_ID> (1,875)
3652

>  <Formula> (1,875)
C40H52Cl2N8O6

>  <MolWeight> (1,875)
811.79688

>  <Cat> (1,875)
S5062

>  <Name> (1,875)
Daclatasvir Digydrochloride

>  <Synonyms> (1,875)
N/A

>  <Target> (1,875)
HCV Protease

>  <Form> (1,875)
dihydrochloride 

>  <CAS> (1,875)
1009119-65-6

>  <URL> (1,875)
http://selleckchem.com/products/daclatasvir-digydrochloride.html

$$$$
S5074 Argatroban Monohydrate.cdx
csChFnd80/03062013462D

 36 37  0  0  0  0  0  0  0  0999 V2000
    8.4871    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.4951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.2951    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.9951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9746    7.5076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5746    5.0827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    5.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    1.3951    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0622    8.3951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    9.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    9.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.3951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   10.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.0951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    9.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   10.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    8.3951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.9951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124   11.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   11.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    9.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    8.3951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244   10.4951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.8065    5.0076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  5 12  2  0  0  0  0
  6 13  1  0  0  0  0
  7 13  2  0  0  0  0
  8 14  1  0  0  0  0
  9 14  1  0  0  0  0
 15 10  1  6  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  2  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 22  1  0  0  0  0
 20 23  1  0  0  0  0
 21 24  1  0  0  0  0
 21 25  1  6  0  0  0
 22 26  1  0  0  0  0
 23 27  1  0  0  0  0
 24 28  1  0  0  0  0
 25 29  1  0  0  0  0
 25 30  2  0  0  0  0
 26 28  1  0  0  0  0
 27 31  1  0  0  0  0
 28 32  1  1  0  0  0
 31 33  1  0  0  0  0
 31 34  2  0  0  0  0
 14 36  1  0  0  0  0
M  END
>  <Mol_ID> (1,876)
3654

>  <Formula> (1,876)
C23H38N6O6S

>  <MolWeight> (1,876)
526.64942

>  <Cat> (1,876)
S5074

>  <Name> (1,876)
Argatroban Monohydrate

>  <Synonyms> (1,876)
Argatroban hydrate, Argipidine

>  <Target> (1,876)
Thrombin

>  <CAS> (1,876)
141396-28-3

>  <URL> (1,876)
http://selleckchem.com/products/argatroban-monohydrate.html

$$$$
S5077 Regorafenib Monohydrate.cdx
csChFnd80/03062013462D

 34 35  0  0  0  0  0  0  0  0999 V2000
   16.9741    4.5330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    5.2330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.5330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    3.1330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    3.1330    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    5.2330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    6.6330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    4.5330    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    5.2330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.5330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    5.2330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.5330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.1330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    3.1330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    5.2330    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.4330    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.1330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.5330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.4330    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.1330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.1330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.5330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.2330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.5330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    3.6455    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    1.2206    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7330    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.2330    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    5.2330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0132    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  1  7  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 11 16  2  0  0  0  0
 10 11  1  0  0  0  0
 13 17  1  0  0  0  0
 19 20  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 22 27  2  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 24 28  1  0  0  0  0
 25 32  1  0  0  0  0
 21 22  1  0  0  0  0
 19 21  1  0  0  0  0
 18 19  1  0  0  0  0
 14 18  1  0  0  0  0
  3 10  1  0  0  0  0
  9 33  1  0  0  0  0
M  END
>  <Mol_ID> (1,877)
3656

>  <Formula> (1,877)
C21H17ClF4N4O4

>  <MolWeight> (1,877)
500.8306928

>  <Cat> (1,877)
S5077

>  <Name> (1,877)
Regorafenib Monohydrate

>  <Synonyms> (1,877)
N/A

>  <Target> (1,877)
VEGFR,PDGFR,c-Kit,c-RET,Raf

>  <Form> (1,877)
monohydrate

>  <CAS> (1,877)
1019206-88-2

>  <URL> (1,877)
http://selleckchem.com/products/regorafenib-monohydrate.html

$$$$
S5249 Coptisine chloride.cdx
csChFnd80/03062013462D

 25 29  0  0  0  0  0  0  0  0999 V2000
    5.7918    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0043    2.1001    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.7918    4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3669    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2167    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0043    0.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0043    4.9001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3669    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1543    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2167    4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0043    6.3002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1543    0.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8228    2.5326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4292    4.9002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2167    7.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8228    0.2675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4292    6.3002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7607    4.4677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7607    6.7327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5835    5.6002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5867    1.4888    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 11  1  0  0  0  0
  9 14  1  0  0  0  0
  9 13  2  0  0  0  0
 10 15  2  0  0  0  0
 12 16  1  0  0  0  0
 12 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 21  2  0  0  0  0
 17 22  1  0  0  0  0
 18 21  1  0  0  0  0
 19 20  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (1,878)
3665

>  <Formula> (1,878)
C19H14ClNO4

>  <MolWeight> (1,878)
355.77176

>  <Cat> (1,878)
S5249

>  <Name> (1,878)
Coptisine chloride

>  <Synonyms> (1,878)
Q-100696, NSC-119754

>  <Target> (1,878)
Others

>  <Form> (1,878)
chloride 

>  <CAS> (1,878)
6020-18-4

>  <URL> (1,878)
http://selleckchem.com/products/coptisine-chloride.html

$$$$
SNS-314.cdx
csChFnd80/03062013462D

 28 31  0  0  0  0  0  0  0  0999 V2000
    2.1148    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1148    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3272    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5397    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5397    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3272    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7625    2.4623    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8810    0.2002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3272    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5355    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7437    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9519    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2309    4.3233    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.1677    5.3637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4677    6.5761    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0983    6.2850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5552    5.2179    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1226    3.9433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5101    3.7975    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3026    2.8146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3560    4.9070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7446    4.7286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5934    5.8419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0536    7.1337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6650    7.3121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8162    6.1987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9771    5.6641    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  2  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 13  2  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 22  1  0  0  0  0
 24 28  1  0  0  0  0
M  END
>  <Mol_ID> (1,879)
3674

>  <Formula> (1,879)
C18H15ClN6OS2

>  <MolWeight> (1,879)
430.9343

>  <Cat> (1,879)
S8699

>  <Name> (1,879)
SNS-314 Mesylate

>  <Synonyms> (1,879)
N/A

>  <Target> (1,879)
Aurora Kinase

>  <CAS> (1,879)
1057249-41-8

>  <URL> (1,879)
http://selleckchem.com/products/sns-314.html

$$$$
S4941 Farnesol.cdx
csChFnd80/03062013462D

 16 15  0  0  0  0  0  0  0  0999 V2000
   13.3368    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
  1 16  1  0  0  0  0
M  END
>  <Mol_ID> (1,880)
3676

>  <Formula> (1,880)
C15H26O

>  <MolWeight> (1,880)
222.36634

>  <Cat> (1,880)
S4941

>  <Name> (1,880)
Farnesol

>  <Synonyms> (1,880)
N/A

>  <Target> (1,880)
Others

>  <Form> (1,880)
free base

>  <CAS> (1,880)
4602-84-0

>  <URL> (1,880)
http://selleckchem.com/products/farnesol.html

$$$$
S4957 Linalool.cdx
csChFnd80/03062013462D

 11 10  0  0  0  0  0  0  0  0999 V2000
    6.0622    1.4000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7622    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3622    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1622    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <Mol_ID> (1,881)
3678

>  <Formula> (1,881)
C10H18O

>  <MolWeight> (1,881)
154.24932

>  <Cat> (1,881)
S4957

>  <Name> (1,881)
Linalool

>  <Synonyms> (1,881)
Phantol

>  <Target> (1,881)
NMDAR

>  <Form> (1,881)
free base

>  <CAS> (1,881)
78-70-6

>  <URL> (1,881)
http://selleckchem.com/products/linalool.html

$$$$
KPT-9274.cdx
csChFnd80/03062013462D

 45 50  0  0  0  0  0  0  0  0999 V2000
    1.2124    4.7539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.3539    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.3539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.7539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.4539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.4539    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.3539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    3.3539    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.3539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1909    2.7845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1277    3.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4277    5.0373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0583    4.7462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5277    3.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2277    5.0373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5277    6.2497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1277    6.2497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4277    7.4622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6277    5.0373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3277    3.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7277    3.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4277    5.0373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7277    6.2497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3277    6.2497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8277    5.0373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5277    6.2497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.5277    3.8249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.8277    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5277    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6277    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9277    3.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9277    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   22.9277    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9176    0.4101    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.1277    8.6746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4277    9.8871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0277    9.8871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3277    8.6746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0277    7.4622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3277   11.0995    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 14  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
 22 23  1  0  0  0  0
 20 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 24  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 38  1  0  0  0  0
 38 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 32  1  0  0  0  0
 38 37  1  0  0  0  0
 38 39  1  0  0  0  0
 23 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 23  1  0  0  0  0
 42 45  1  0  0  0  0
M  END
>  <Mol_ID> (1,882)
3683

>  <Formula> (1,882)
C35H29F3N4O3

>  <MolWeight> (1,882)
610.6249696

>  <Cat> (1,882)
S8444

>  <Name> (1,882)
KPT-9274

>  <Synonyms> (1,882)
N/A

>  <Target> (1,882)
NAMPT,PAK

>  <Form> (1,882)
free base

>  <CAS> (1,882)
1643913-93-2

>  <URL> (1,882)
http://selleckchem.com/products/kpt-9274.html

$$$$
S4962 Agmatine sulfate.cdx
csChFnd80/03062013462D

 14 12  0  0  0  0  0  0  0  0999 V2000
    6.1832    0.9899    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.1933    1.9799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1732    1.9799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1933    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1732    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.7348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.0348    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0348    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.1340    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.7348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.0348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.7348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.0348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.7348    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  1  2  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
>  <Mol_ID> (1,883)
3688

>  <Formula> (1,883)
C5H16N4O4S

>  <MolWeight> (1,883)
228.26994

>  <Cat> (1,883)
S4962

>  <Name> (1,883)
Agmatine sulfate

>  <Synonyms> (1,883)
N/A

>  <Target> (1,883)
NOS

>  <CAS> (1,883)
2482-00-0

>  <URL> (1,883)
http://selleckchem.com/products/agmatine-sulfate.html

$$$$
Asciminib(ABL001).cdx
csChFnd80/03062013462D

 31 34  0  0  0  0  0  0  0  0999 V2000
    3.4282    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4904    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4904    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7028    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9152    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9152    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7028    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1277    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3401    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3401    2.1000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.5525    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.5525    1.4000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    6.2923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    6.5834    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    5.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    4.3306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    2.6694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6290    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    0.4166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    0.7077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1306    7.8624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
  7 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26  7  1  0  0  0  0
  8 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30  8  2  0  0  0  0
 24 31  1  1  0  0  0
M  END
>  <Mol_ID> (1,884)
3689

>  <Formula> (1,884)
C20H18ClF2N5O3

>  <MolWeight> (1,884)
449.8384264

>  <Cat> (1,884)
S8555

>  <Name> (1,884)
Asciminib (ABL001)

>  <Synonyms> (1,884)
N/A

>  <Target> (1,884)
Bcr-Abl

>  <Form> (1,884)
free base

>  <CAS> (1,884)
1492952-76-7

>  <URL> (1,884)
http://selleckchem.com/products/asciminib-abl001.html

$$$$
Tenalisib (RP6530).cdx
csChFnd80/03062013462D

 31 35  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8901    9.3368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3207   10.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9284   10.4694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  7 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  1  1  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
 18 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 19  1  0  0  0  0
 12 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 12  1  0  0  0  0
 29 31  1  0  0  0  0
M  END
>  <Mol_ID> (1,885)
3690

>  <Formula> (1,885)
C23H18FN5O2

>  <MolWeight> (1,885)
415.4197232

>  <Cat> (1,885)
S8672

>  <Name> (1,885)
Tenalisib (RP6530)

>  <Synonyms> (1,885)
N/A

>  <Target> (1,885)
PI3K

>  <Form> (1,885)
free base

>  <CAS> (1,885)
1639417-53-0

>  <URL> (1,885)
http://selleckchem.com/products/tenalisib-rp6530.html

$$$$
S5027 Mebeverine Hydrochloride.cdx
csChFnd80/03062013462D

 32 32  0  0  0  0  0  0  0  0999 V2000
    3.6373    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    5.6000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   12.1244    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2374    2.2024    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  9  2  0  0  0  0
  7 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  2  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
>  <Mol_ID> (1,886)
3694

>  <Formula> (1,886)
C25H36ClNO5

>  <MolWeight> (1,886)
466.01004

>  <Cat> (1,886)
S5027

>  <Name> (1,886)
Mebeverine Hydrochloride

>  <Synonyms> (1,886)
Duspatalin Hydrochloride, Duspatal Hydrochloride, Colofac Hydrochloride

>  <Target> (1,886)
Others

>  <Form> (1,886)
hydrochloride 

>  <CAS> (1,886)
 2753-45-9

>  <URL> (1,886)
http://selleckchem.com/products/mebeverine-hydrochlo.html

$$$$
S5029 Etofylline.cdx
csChFnd80/03062013462D

 16 17  0  0  0  0  0  0  0  0999 V2000
    3.6381    3.5014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6398    2.1014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9691    3.9356    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4282    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9718    1.6704    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7933    2.8040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4001    5.2676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2133    3.4986    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4232    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2149    2.0986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4299    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7692    5.5603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0033    1.3971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1299    6.9131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6  7  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 11  1  0  0  0  0
 11 15  2  0  0  0  0
 13 16  1  0  0  0  0
M  END
>  <Mol_ID> (1,887)
3697

>  <Formula> (1,887)
C9H12N4O3

>  <MolWeight> (1,887)
224.21658

>  <Cat> (1,887)
S5029

>  <Name> (1,887)
Etofylline

>  <Synonyms> (1,887)
Aethophyllinum, Cordalin, Oxyphylline

>  <Target> (1,887)
Others

>  <CAS> (1,887)
 519-37-9

>  <URL> (1,887)
http://selleckchem.com/products/etofylline.html

$$$$
S5032 Mephenesin.cdx
csChFnd80/03062013462D

 13 13  0  0  0  0  0  0  0  0999 V2000
    2.4231    2.1092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4337    0.7092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6355    2.8092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2089    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2231    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6461    0.0092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8452    2.1108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0071    0.6938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0408    2.8010    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.2801    2.0855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0408    4.1697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4608    2.7671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
M  END
>  <Mol_ID> (1,888)
3698

>  <Formula> (1,888)
C10H14O3

>  <MolWeight> (1,888)
182.21636

>  <Cat> (1,888)
S5032

>  <Name> (1,888)
Mephenesin

>  <Synonyms> (1,888)
Decontractyl, Cresoxydiol, Memphenesin, Mephedan

>  <Target> (1,888)
NMDAR

>  <Form> (1,888)
free base

>  <CAS> (1,888)
59-47-2

>  <URL> (1,888)
http://selleckchem.com/products/mephenesin.html

$$$$
S5040 Tiamulin.cdx
csChFnd80/03062013462D

 35 37  0  0  0  0  0  0  0  0999 V2000
   11.0182    1.8981    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.6565    3.3202    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.5514    1.3718    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6746    1.9093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0931    1.0134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0182    4.6470    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.0227    3.0962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1853    1.9819    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5682    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2489    2.9114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2802    1.7413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6354    5.2573    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.9378    4.0872    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.7573    5.6885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0080    4.0648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5526    3.3648    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2334    0.9910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1853    4.7590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6522    6.6682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9131    4.4622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3488    4.0648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1754    2.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4819    7.3960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3488    5.4813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2558    6.6402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4819    8.8013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0634    7.3960    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8539    6.6906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6446    7.3960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4186    6.6906    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2093    7.3960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4186    5.2965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.6906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2093    4.5686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8097    4.2326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  1  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 35  1  1  0  0  0
  3  8  1  0  0  0  0
  3  9  1  1  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  1  0  0  0
  7 15  2  0  0  0  0
  7 11  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  6  0  0  0
 10 13  1  0  0  0  0
 12 18  1  0  0  0  0
 12 19  1  1  0  0  0
 13 20  1  1  0  0  0
 16 21  1  6  0  0  0
 16 22  1  1  0  0  0
 16 18  1  0  0  0  0
 19 23  1  0  0  0  0
 21 24  2  0  0  0  0
 23 25  1  0  0  0  0
 23 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
 32 34  1  0  0  0  0
M  END
>  <Mol_ID> (1,889)
3700

>  <Formula> (1,889)
C28H47NO4S

>  <MolWeight> (1,889)
493.74208

>  <Cat> (1,889)
S5040

>  <Name> (1,889)
Tiamulin

>  <Synonyms> (1,889)
N/A

>  <Target> (1,889)
Others

>  <Form> (1,889)
free base

>  <CAS> (1,889)
55297-95-5

>  <URL> (1,889)
http://selleckchem.com/products/tiamulin.html

$$$$
PHTPP.cdx
csChFnd80/03062013462D

 30 33  0  0  0  0  0  0  0  0999 V2000
    0.7000    2.9876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.9876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0229    3.0674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3544    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3544    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0229    5.3326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5903    6.6641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5668    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7793    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7793    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5668    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5668    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1668    1.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.9668    1.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.5668    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.9917    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2917    6.8124    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.2041    6.3000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.6917    4.3876    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.5271    7.7045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0944    9.0360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7250    9.3271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7882    8.2867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2209    6.9552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2924   10.6585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  7  1  0  0  0  0
 11 12  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 10  1  0  0  0  0
 13 17  1  0  0  0  0
 15 21  1  0  0  0  0
 12 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 12  1  0  0  0  0
 27 30  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
M  END
>  <Mol_ID> (1,890)
3704

>  <Formula> (1,890)
C20H11F6N3O

>  <MolWeight> (1,890)
423.3112592

>  <Cat> (1,890)
S8686

>  <Name> (1,890)
PHTPP

>  <Synonyms> (1,890)
N/A

>  <Target> (1,890)
Estrogen/progestogen Receptor

>  <Form> (1,890)
free base

>  <CAS> (1,890)
805239-56-9

>  <URL> (1,890)
http://selleckchem.com/products/phtpp.html

$$$$
RAF709.cdx
csChFnd80/03062013462D

 39 43  0  0  0  0  0  0  0  0999 V2000
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    9.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    4.2000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    6.3000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    5.6000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  5  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 10  1  0  0  0  0
  7 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20  7  1  0  0  0  0
  9 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25  9  1  0  0  0  0
 25 26  1  0  0  0  0
 22 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 29 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 29  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 36 39  1  0  0  0  0
M  END
>  <Mol_ID> (1,891)
3705

>  <Formula> (1,891)
C28H29F3N4O4

>  <MolWeight> (1,891)
542.5494696

>  <Cat> (1,891)
S8690

>  <Name> (1,891)
RAF709

>  <Synonyms> (1,891)
N/A

>  <Target> (1,891)
Raf

>  <Form> (1,891)
free base

>  <CAS> (1,891)
1628838-42-5

>  <URL> (1,891)
http://selleckchem.com/products/raf709.html

$$$$
S5082VitaminK2.cdx
csChFnd80/03062013462D

 33 34  0  0  0  0  0  0  0  0999 V2000
    3.6372    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    3.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    3.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    5.5998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0619    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2744    3.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4868    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6993    3.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9115    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1240    3.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3364    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5487    3.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7612    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9736    3.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1861    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3983    3.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6108    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8232    3.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0355    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2480    3.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0355    5.5998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1861    5.5998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3364    5.5998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4868    5.5998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0619    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  1 10  1  0  0  0  0
  5 10  2  0  0  0  0
  1 11  2  0  0  0  0
  4 12  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 23 30  1  0  0  0  0
 19 31  1  0  0  0  0
 15 32  1  0  0  0  0
  3 13  1  0  0  0  0
  2 33  1  0  0  0  0
M  END
>  <Mol_ID> (1,892)
3709

>  <Formula> (1,892)
C31H40O2

>  <MolWeight> (1,892)
444.6481

>  <Cat> (1,892)
S5082

>  <Name> (1,892)
 Vitamin K2

>  <Synonyms> (1,892)
menaquinone

>  <Target> (1,892)
Vitamin

>  <Form> (1,892)
free base

>  <CAS> (1,892)
863-61-6

>  <URL> (1,892)
http://selleckchem.com/products/vitamin-k2.html

$$$$
S5097 Methotrexate disodium.cdx
csChFnd80/03062013462D

 35 35  0  0  0  0  0  0  0  0999 V2000
   21.7944    4.8951    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   18.2073    7.0895    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   15.7940    6.3059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5816    4.2059    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7940    4.9059    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.0065    4.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2189    4.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4313    4.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4313    2.8059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6438    4.9059    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   14.5816    7.0059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0065    7.0059    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   13.3692    4.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1567    4.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1567    2.8012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9401    2.0987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7164    2.8053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7164    4.2141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9383    4.9197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3692    6.3059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5075    2.1073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5075    0.7094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2933    2.8083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4290    0.0227    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2194    0.7211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2194    2.1181    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4297    2.8169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6518    2.1113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8647    2.8115    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0817    2.1089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0817    0.7046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8613    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6392    0.7056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4297    4.2201    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0171    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  5  3  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  3 11  2  0  0  0  0
  3 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 14 19  2  0  0  0  0
 13 20  2  0  0  0  0
 21 22  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 24 33  2  0  0  0  0
 28 33  1  0  0  0  0
 27 34  1  0  0  0  0
 25 35  1  0  0  0  0
 23 30  1  0  0  0  0
 21 23  1  0  0  0  0
 17 21  1  0  0  0  0
  4 13  1  0  0  0  0
M  END
>  <Mol_ID> (1,893)
3711

>  <Formula> (1,893)
C20H20N8Na2O5

>  <MolWeight> (1,893)
498.40294

>  <Cat> (1,893)
S5097

>  <Name> (1,893)
Methotrexate disodium

>  <Synonyms> (1,893)
N/A

>  <Target> (1,893)
DHFR,Dehydrogenase

>  <Form> (1,893)
disodium salt

>  <CAS> (1,893)
7413-34-5

>  <URL> (1,893)
http://selleckchem.com/products/methotrexate-disodium.html

$$$$
S5232 Alectinib hydrochloride.cdx
csChFnd80/03062013462D

 37 41  0  0  0  0  0  0  0  0999 V2000
   13.4556    5.2894    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1242    4.8567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9117    5.5567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6993    4.8567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6993    3.4567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9117    2.7567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1242    3.4567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4556    3.0242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0249    1.7452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4173    1.5989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2401    2.7314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6708    4.0104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2785    4.1567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.7567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    3.4567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    4.8567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.5567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6325    2.5852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0248    2.4389    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9117    1.3567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0620    5.5567    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8495    4.8567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    5.5567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    6.9567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8495    7.6567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0620    6.9567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.0567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    9.7566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    9.0567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    7.6567    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    6.9567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.6567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8116    6.6292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0118    6.6292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0620    2.7567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8495    3.4567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8698    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
  8 13  2  0  0  0  0
  1 13  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
  4 17  2  0  0  0  0
  5 14  2  0  0  0  0
 18 19  3  0  0  0  0
 11 18  1  0  0  0  0
  6 20  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 21 26  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 27 32  1  0  0  0  0
 24 30  1  0  0  0  0
 16 21  1  0  0  0  0
  3 33  1  0  0  0  0
  3 34  1  0  0  0  0
 35 36  1  0  0  0  0
 15 35  1  0  0  0  0
M  END
>  <Mol_ID> (1,894)
3713

>  <Formula> (1,894)
C30H35ClN4O2

>  <MolWeight> (1,894)
519.0775

>  <Cat> (1,894)
S5232

>  <Name> (1,894)
Alectinib hydrochloride

>  <Synonyms> (1,894)
AF802 hydrochloride

>  <Target> (1,894)
ALK

>  <Form> (1,894)
hydrochloride 

>  <CAS> (1,894)
1256589-74-8

>  <URL> (1,894)
http://selleckchem.com/products/alectinib-hydrochloride.html

$$$$
S5306 Forchlorfenuron.cdx
csChFnd80/03062013462D

 17 18  0  0  0  0  0  0  0  0999 V2000
    6.0621    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  5 10  2  0  0  0  0
  4  5  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 11 16  2  0  0  0  0
 11 17  1  0  0  0  0
  1 13  1  0  0  0  0
M  END
>  <Mol_ID> (1,895)
3716

>  <Formula> (1,895)
C12H10ClN3O

>  <MolWeight> (1,895)
247.6803

>  <Cat> (1,895)
S5306

>  <Name> (1,895)
 Forchlorfenuron

>  <Synonyms> (1,895)
N/A

>  <Target> (1,895)
Others

>  <Form> (1,895)
free base

>  <CAS> (1,895)
68157-60-8

>  <URL> (1,895)
http://selleckchem.com/products/forchlorfenuron.html

$$$$
S5273 Canrenone.cdx
csChFnd80/03062013462D

 28 32  0  0  0  0  0  0  0  0999 V2000
    8.4670    4.5554    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1590    4.2459    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.3253    3.4701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7163    5.1770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4987    5.5794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1715    2.7853    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9789    4.8978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9569    5.5333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4299    2.3066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5682    6.5991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1535    6.8659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0284    2.1168    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7948    4.2211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5871    7.5609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8113    2.7975    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0284    0.6767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6559    2.1622    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8897    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6559    0.7262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4510    2.8554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6188    3.5692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4758    0.0248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2256    2.1870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2256    0.7262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1715    1.5103    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9789    3.5568    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8318    1.4277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  1  5  1  6  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  1  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6  9  1  0  0  0  0
  6 26  1  6  0  0  0
  7 13  1  0  0  0  0
 10 14  2  0  0  0  0
 10 11  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 27  1  1  0  0  0
 13 15  1  0  0  0  0
 15 17  1  0  0  0  0
 15 28  1  6  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  1  0  0  0
 18 19  1  0  0  0  0
 19 22  2  0  0  0  0
 20 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
M  END
>  <Mol_ID> (1,896)
3743

>  <Formula> (1,896)
C22H28O3

>  <MolWeight> (1,896)
340.45592

>  <Cat> (1,896)
S5273

>  <Name> (1,896)
Canrenone

>  <Synonyms> (1,896)
Aldadiene, SC-9376, RP-11614, 6,7-Dehydro-7¦Á-desthioacetylspironolactone

>  <Target> (1,896)
Others

>  <Form> (1,896)
free base

>  <CAS> (1,896)
976-71-6

>  <URL> (1,896)
http://selleckchem.com/products/canrenone.html

$$$$
S5275 RAD140.cdx
csChFnd80/03062013462D

 29 31  0  0  0  0  0  0  0  0999 V2000
    9.6702    4.1296    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.2397    2.8507    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6320    2.7044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2015    1.4254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3785    0.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5938    1.2790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1633    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   14.4167    2.4117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8474    3.6906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4550    3.8369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8090    2.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2015    2.1189    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4931    5.2623    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.8855    5.1159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9237    6.5411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    4.2759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3412    3.2355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.8048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2085    5.1973    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5779    5.4883    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    3.1050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    1.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.0049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.1050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.8048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.0049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.3049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1027    5.4041    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
  3 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  3  0  0  0  0
  1 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  1  0  0  0
  1 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 20 19  1  0  0  0  0
 16 20  2  0  0  0  0
 18 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 25 24  1  0  0  0  0
 26 25  2  0  0  0  0
 21 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  3  0  0  0  0
  1  2  1  0  0  0  0
  1 29  1  6  0  0  0
M  END
>  <Mol_ID> (1,897)
3745

>  <Formula> (1,897)
C20H16ClN5O2

>  <MolWeight> (1,897)
393.82634

>  <Cat> (1,897)
S5275

>  <Name> (1,897)
RAD140

>  <Synonyms> (1,897)
testolone

>  <Target> (1,897)
Androgen Receptor

>  <Form> (1,897)
free base

>  <CAS> (1,897)
1182367-47-0

>  <URL> (1,897)
http://selleckchem.com/products/rad140.html

$$$$
S5315  PRT4165.cdx
csChFnd80/03062013462D

 18 20  0  0  0  0  0  0  0  0999 V2000
    0.7000    3.6765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.6765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    4.8890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    6.1014    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    6.1014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    2.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0229    1.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3544    1.7641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3544    3.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0229    3.5967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5668    1.0641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7792    1.7641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7792    3.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5668    3.8641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5903    4.9282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5903    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12  8  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
 12 17  2  0  0  0  0
  9 18  2  0  0  0  0
M  END
>  <Mol_ID> (1,898)
3753

>  <Formula> (1,898)
C15H9NO2

>  <MolWeight> (1,898)
235.23746

>  <Cat> (1,898)
S5315

>  <Name> (1,898)
PRT4165

>  <Synonyms> (1,898)
N/A

>  <Target> (1,898)
E3 Ligase ,BMI-1

>  <Form> (1,898)
free base

>  <CAS> (1,898)
31083-55-3

>  <URL> (1,898)
http://selleckchem.com/products/prt4165.html

$$$$
S5321 Y15.cdx
csChFnd80/03062013462D

 14 10  0  0  0  0  0  0  0  0999 V2000
    7.1296    0.7007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1296    2.0821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3200    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9158    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3200    2.7797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9158    2.7797    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5338    0.7007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5338    2.0821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7510    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7510    2.7797    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000   11.8001    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7000   11.8001    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4000   10.4001    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.4001    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7  8  2  0  0  0  0
  8 10  1  0  0  0  0
M  END
>  <Mol_ID> (1,899)
3756

>  <Formula> (1,899)
C6H14Cl4N4

>  <MolWeight> (1,899)
284.01416

>  <Cat> (1,899)
S5321

>  <Name> (1,899)
Y15

>  <Synonyms> (1,899)
1,2,4,5-Benzenetetraamine tetrahydrochloride

>  <Target> (1,899)
FAK

>  <Form> (1,899)
tetrahydrochloride 

>  <CAS> (1,899)
4506-66-5

>  <URL> (1,899)
http://selleckchem.com/products/y15.html

$$$$
S5324 Oxidopamine (hydrobromide).cdx
csChFnd80/03062013462D

 13 12  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8335    0.5282    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  7 10  1  0  0  0  0
  7  9  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
M  END
>  <Mol_ID> (1,900)
3757

>  <Formula> (1,900)
C8H12BrNO3

>  <MolWeight> (1,900)
250.08978

>  <Cat> (1,900)
S5324

>  <Name> (1,900)
Oxidopamine (hydrobromide)

>  <Synonyms> (1,900)
6-hydroxydopamine; 6-OHDA; 2,4,5-trihydroxyphenethylamine

>  <Target> (1,900)
Dopamine Receptor

>  <Form> (1,900)
hydrobromide 

>  <CAS> (1,900)
636-00-0

>  <URL> (1,900)
http://selleckchem.com/products/oxidopamine-hydrobromide.html

$$$$
S5243 Ruxolitinib  Phosphate.cdx
csChFnd80/03062013462D

 28 30  0  0  0  0  0  0  0  0999 V2000
    1.2083    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0931    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2083    2.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    0.6929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.0931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7478    2.5258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5709    1.3929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7480    0.2605    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2083    4.2003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0813    5.0191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5139    6.3506    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9141    6.3506    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3465    5.0191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7371    7.4831    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1678    8.7622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1295    7.3367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8679    9.9746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9312   11.0150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6521   10.4457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7984    9.0534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9496    8.4653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7726    9.5979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1591    2.8229    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    9.1591    1.4277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7640    2.8229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1591    4.2180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5542    2.8229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  6  4  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  2  0  0  0  0
  9  5  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
 14 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 13  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  1  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 16  1  0  0  0  0
 17 22  1  0  0  0  0
 22 23  3  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 24 28  1  0  0  0  0
M  END
>  <Mol_ID> (1,901)
3764

>  <Formula> (1,901)
C17H21N6O4P

>  <MolWeight> (1,901)
404.360201

>  <Cat> (1,901)
S5243

>  <Name> (1,901)
Ruxolitinib Phosphate

>  <Synonyms> (1,901)
INCB018424, INC424

>  <Target> (1,901)
JAK

>  <Form> (1,901)
phosphate 

>  <CAS> (1,901)
1092939-17-7

>  <URL> (1,901)
http://selleckchem.com/products/ruxolitinib-phosphate.html

$$$$
S5313 SC66.cdx
csChFnd80/03062013462D

 21 23  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  8  1  0  0  0  0
 13 14  2  0  0  0  0
 12 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
M  END
>  <Mol_ID> (1,902)
3770

>  <Formula> (1,902)
C18H16N2O

>  <MolWeight> (1,902)
276.33244

>  <Cat> (1,902)
S5313

>  <Name> (1,902)
SC66

>  <Synonyms> (1,902)
N/A

>  <Target> (1,902)
Akt

>  <Form> (1,902)
free base

>  <CAS> (1,902)
871361-88-5

>  <URL> (1,902)
http://selleckchem.com/products/sc66.html

$$$$
S5314 HTHQ.cdx
csChFnd80/03062013462D

 17 17  0  0  0  0  0  0  0  0999 V2000
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7  9  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
  3  7  1  0  0  0  0
M  END
>  <Mol_ID> (1,903)
3771

>  <Formula> (1,903)
C15H24O2

>  <MolWeight> (1,903)
236.34986

>  <Cat> (1,903)
S5314

>  <Name> (1,903)
HTHQ(1-O-Hexyl-2,3,5-trimethylhydroquinone)

>  <Synonyms> (1,903)
N/A

>  <Target> (1,903)
Others

>  <CAS> (1,903)
148081-72-5

>  <URL> (1,903)
http://selleckchem.com/products/hthq-1-o-hexyl-2-3-5-trimethylhydroquinone.html

$$$$
S5316 NU2058.cdx
csChFnd80/03062013462D

 18 20  0  0  0  0  0  0  0  0999 V2000
    4.8434    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6325    2.1079    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0543    0.7027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0543    2.1079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8434    2.8104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6325    0.7027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4145    2.5263    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4145    0.2841    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1918    1.4052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8434    4.2006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4216    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6325    4.9033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4216    4.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4216    2.7954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2109    4.9033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2109    2.0929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  6  1  2  0  0  0  0
  2  6  1  0  0  0  0
  5  2  2  0  0  0  0
  4  3  2  0  0  0  0
  8  3  1  0  0  0  0
  7  4  1  0  0  0  0
  5  4  1  0  0  0  0
 10  5  1  0  0  0  0
 11  6  1  0  0  0  0
  9  7  2  0  0  0  0
  9  8  1  0  0  0  0
 12 10  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 18 16  1  0  0  0  0
 18 17  1  0  0  0  0
M  END
>  <Mol_ID> (1,904)
3772

>  <Formula> (1,904)
C12H17N5O

>  <MolWeight> (1,904)
247.29628

>  <Cat> (1,904)
S5316

>  <Name> (1,904)
NU2058

>  <Synonyms> (1,904)
O(6)-Cyclohexylmethylguanine

>  <Target> (1,904)
CDK

>  <Form> (1,904)
free base

>  <CAS> (1,904)
161058-83-9

>  <URL> (1,904)
http://selleckchem.com/products/nu2058.html

$$$$
S5317 UK 5099.cdx
csChFnd80/03062013462D

 22 24  0  0  0  0  0  0  0  0999 V2000
    6.0509    9.1781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5509    7.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1866    7.5837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1729   10.2624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4290    9.3964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7570    3.9899    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5814    5.1245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7571    6.2562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4256    5.8208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2132    6.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.8204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.4184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2148    3.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4296    4.4185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1882    2.6629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2497    1.6205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6841    0.2892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0540    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9893    1.0416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5551    2.3724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4290    6.7913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3070    5.7070    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  6 14  1  0  0  0  0
  9 14  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 15 20  2  0  0  0  0
  6 15  1  0  0  0  0
  3  8  1  0  0  0  0
 21 22  3  0  0  0  0
  2 21  1  0  0  0  0
M  END
>  <Mol_ID> (1,905)
3773

>  <Formula> (1,905)
C18H12N2O2

>  <MolWeight> (1,905)
288.30008

>  <Cat> (1,905)
S5317

>  <Name> (1,905)
UK 5099

>  <Synonyms> (1,905)
N/A

>  <Target> (1,905)
Others

>  <CAS> (1,905)
56396-35-1

>  <URL> (1,905)
http://selleckchem.com/products/uk5099.html

$$$$
S5318 Acacetin.cdx
csChFnd80/03062013462D

 21 23  0  0  0  0  0  0  0  0999 V2000
    3.6500    2.1043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    3.4894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8776    1.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4502    1.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8679    4.1991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4227    4.1813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0822    2.1167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8776    0.0124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2285    2.0655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4502    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0793    3.5099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.4675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2917    4.2099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2835    5.6164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    3.5311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4925    6.3209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7138    4.2464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7193    5.6212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9318    6.3212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1470    5.6195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 11  2  0  0  0  0
  9 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (1,906)
3774

>  <Formula> (1,906)
C16H12O5

>  <MolWeight> (1,906)
284.26348

>  <Cat> (1,906)
S5318

>  <Name> (1,906)
Acacetin

>  <Synonyms> (1,906)
Linarigenin, 5,7-dihydroxy-4'-methoxyflavone, 4'-Methoxyapigenin

>  <Target> (1,906)
Immunology & Inflammation related

>  <Form> (1,906)
free base

>  <CAS> (1,906)
480-44-4

>  <URL> (1,906)
http://selleckchem.com/products/acacetin.html

$$$$
AZD1390.cdx
csChFnd80/03062013462D

 35 39  0  0  0  0  0  0  0  0999 V2000
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.0145    3.0368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.4451    4.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0527    4.1694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.1160    5.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5486    6.5413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7465    4.9187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1451    5.5282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3839    2.7457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  4 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
 13 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 21  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 24 29  2  0  0  0  0
 23 30  1  0  0  0  0
 11 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 11  1  0  0  0  0
M  END
>  <Mol_ID> (1,907)
3776

>  <Formula> (1,907)
C27H32FN5O2

>  <MolWeight> (1,907)
477.5736832

>  <Cat> (1,907)
S8680

>  <Name> (1,907)
AZD1390

>  <Synonyms> (1,907)
N/A

>  <Target> (1,907)
ATM/ATR

>  <Form> (1,907)
free base

>  <CAS> (1,907)
2089288-03-7

>  <URL> (1,907)
http://selleckchem.com/products/azd1390.html

$$$$
S5098 Gefitinib hydrochloride.cdx
csChFnd80/03062013462D

 32 34  0  0  0  0  0  0  0  0999 V2000
   10.9179    4.8962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1553    4.1818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9179    6.3227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6978    4.1918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1553    2.7802    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3793    4.8885    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6935    7.0296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1579    7.0386    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4783    4.8959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3677    2.0802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3793    6.3215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4881    6.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2676    4.1969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5630    2.7703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3677    0.6930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2859    7.0277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0378    4.9069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7527    2.0834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5681    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0703    6.3258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8321    4.2108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7527    0.7121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9671    2.7845    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6142    4.9139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9721    0.0081    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4023    4.2142    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4023    2.8312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2021    4.9072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2060    2.1406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0146    2.8285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8956    1.3920    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  2  0  0  0  0
  8 11  2  0  0  0  0
  9 13  1  0  0  0  0
  9 12  1  0  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  2  0  0  0  0
 18 23  1  0  0  0  0
 19 22  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 29 31  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
>  <Mol_ID> (1,908)
3778

>  <Formula> (1,908)
C22H25Cl2FN4O3

>  <MolWeight> (1,908)
483.3633032

>  <Cat> (1,908)
S5098

>  <Name> (1,908)
Gefitinib hydrochloride

>  <Synonyms> (1,908)
ZD1839 hydrochloride

>  <Target> (1,908)
EGFR

>  <Form> (1,908)
hydrochloride 

>  <CAS> (1,908)
184475-55-6

>  <URL> (1,908)
http://selleckchem.com/products/gefitinib-hydrochloride.html

$$$$
S5233 Fenretinide.cdx
csChFnd80/03062013462D

 29 30  0  0  0  0  0  0  0  0999 V2000
    2.4121    2.1298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2098    2.8239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4121    0.6981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6252    2.8302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3116    3.8967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1087    3.8949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2030    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6207    0.0003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8376    2.1302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0487    2.8294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2622    2.1288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0487    4.2273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4726    2.8276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6864    2.1268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8967    2.8256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1106    2.1248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8967    4.2232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3209    2.8236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5347    2.1228    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3209    4.2211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7450    2.8215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9578    2.1213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7450    4.2224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1752    2.8241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9665    4.9276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1752    4.2352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3933    4.9385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  8 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  2  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
M  END
>  <Mol_ID> (1,909)
3779

>  <Formula> (1,909)
C26H33NO2

>  <MolWeight> (1,909)
391.54572

>  <Cat> (1,909)
S5233

>  <Name> (1,909)
Fenretinide

>  <Synonyms> (1,909)
4-hydroxy(phenyl)retinamide, 4-HPR, MK-4016

>  <Target> (1,909)
Others

>  <Form> (1,909)
free base

>  <CAS> (1,909)
65646-68-6

>  <URL> (1,909)
http://selleckchem.com/products/fenretinide.html

$$$$
S5271 Suloctidil.cdx
csChFnd80/03062013462D

 23 23  0  0  0  0  0  0  0  0999 V2000
    6.0640    2.1126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8705    2.8017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0640    0.7242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2782    2.8136    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6544    2.0996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8444    0.0201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4897    2.1142    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2782    4.2147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6544    0.7082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7026    2.8144    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4897    0.7147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4278    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.9148    2.1145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2095    0.7034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1274    2.8146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2095    2.1068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3398    2.1146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5522    2.8146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7646    2.1147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9771    2.8147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1895    2.1147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4019    2.8147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  6  0  0  0
  5  9  2  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  6  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <Mol_ID> (1,910)
3783

>  <Formula> (1,910)
C20H35NOS

>  <MolWeight> (1,910)
337.563

>  <Cat> (1,910)
S5271

>  <Name> (1,910)
Suloctidil

>  <Synonyms> (1,910)
N/A

>  <Target> (1,910)
Others

>  <Form> (1,910)
free base

>  <CAS> (1,910)
54767-75-8

>  <URL> (1,910)
http://selleckchem.com/products/suloctidil.html

$$$$
S5279 Fendiline hydrochloride.cdx
csChFnd80/03062013462D

 25 26  0  0  0  0  0  0  0  0999 V2000
    3.6324    3.4790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4239    2.7812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6324    4.8744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8411    2.7812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4239    1.3793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.4807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8408    5.5721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4119    5.5791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    3.4789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2106    0.6788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8408    6.9764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4119    6.9788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2582    2.7811    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0010    1.3772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6259    7.6778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4667    3.4789    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.6753    2.7811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4667    4.8744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6753    1.3811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8882    3.4814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8881    0.6809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1008    2.7814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1009    1.3811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2031    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  2  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 15  2  0  0  0  0
 12 16  2  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  2  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (1,911)
3784

>  <Formula> (1,911)
C23H26ClN

>  <MolWeight> (1,911)
351.91224

>  <Cat> (1,911)
S5279

>  <Name> (1,911)
Fendiline hydrochloride

>  <Synonyms> (1,911)
N/A

>  <Target> (1,911)
Calcium Channel,Ras

>  <Form> (1,911)
hydrochloride 

>  <CAS> (1,911)
13636-18-5

>  <URL> (1,911)
http://selleckchem.com/products/fendiline-hydrochloride.html

$$$$
S5285 RU58841.cdx
csChFnd80/03062013462D

 26 27  0  0  0  0  0  0  0  0999 V2000
    3.0149    6.0622    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7149    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5843    7.3411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6226    6.2085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1149    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0149    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5439    8.2779    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9537    7.6322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3315    7.5779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6858    5.1681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8149    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7149    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6903    9.6703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.1453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7620    8.8569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1149    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2149    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6023   10.5513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8149    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2149    2.2373    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2149    5.0373    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.6149    3.6373    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.8213   11.9341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5149    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7333   12.8151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9523   14.1979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  2  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7  9  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 12 16  2  0  0  0  0
 13 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 22  1  0  0  0  0
 18 23  1  0  0  0  0
 19 24  3  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
>  <Mol_ID> (1,912)
3785

>  <Formula> (1,912)
C17H18F3N3O3

>  <MolWeight> (1,912)
369.3383296

>  <Cat> (1,912)
S5285

>  <Name> (1,912)
RU58841

>  <Synonyms> (1,912)
PSK3841, HMR3841

>  <Target> (1,912)
Androgen Receptor

>  <Form> (1,912)
free base

>  <CAS> (1,912)
154992-24-2

>  <URL> (1,912)
http://selleckchem.com/products/ru58841.html

$$$$
S5286 Ramatroban.cdx
csChFnd80/03062013462D

 29 32  0  0  0  0  0  0  0  0999 V2000
    4.9247    5.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9243    4.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5931    6.1954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1374    6.4622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5926    3.9301    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1367    3.6621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7700    5.0630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0240    7.4747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3456    5.7692    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1611    2.6032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3494    4.3618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3775    5.2096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6316    7.6213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5539    6.4668    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7963    2.3134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8084    6.4889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7611    5.7699    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3648    0.9866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4591    6.9789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0638    4.5622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9694    5.0722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3514    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7475    8.1984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8473    6.9775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4477    9.4108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5476    8.1977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8444    9.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5420   10.6207    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5  7  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  6  0  0  0
  9 11  1  0  0  0  0
 10 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  2  0  0  0  0
 17 21  2  0  0  0  0
 18 22  1  0  0  0  0
 18 23  2  0  0  0  0
 19 24  1  0  0  0  0
 19 25  2  0  0  0  0
 24 26  2  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
M  END
>  <Mol_ID> (1,913)
3786

>  <Formula> (1,913)
C21H21FN2O4S

>  <MolWeight> (1,913)
416.4658432

>  <Cat> (1,913)
S5286

>  <Name> (1,913)
Ramatroban

>  <Synonyms> (1,913)
BAY u 3405

>  <Target> (1,913)
Thrombin

>  <Form> (1,913)
free base

>  <CAS> (1,913)
116649-85-5

>  <URL> (1,913)
http://selleckchem.com/products/ramatroban.html

$$$$
S5293 Nimustine Hydrochloride.cdx
csChFnd80/03062013462D

 19 18  0  0  0  0  0  0  0  0999 V2000
    8.4870    3.5237    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.9237    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.6237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.5237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.8237    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5237    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5237    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6237    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4237    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1240    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  4  5  2  0  0  0  0
  1  4  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  1  6  1  0  0  0  0
  2  9  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 11 16  2  0  0  0  0
 11 17  1  0  0  0  0
 13 18  1  0  0  0  0
 10 14  1  0  0  0  0
  9 10  1  0  0  0  0
M  END
>  <Mol_ID> (1,914)
3790

>  <Formula> (1,914)
C9H14Cl2N6O2

>  <MolWeight> (1,914)
309.15246

>  <Cat> (1,914)
S5293

>  <Name> (1,914)
Nimustine Hydrochloride

>  <Synonyms> (1,914)
Nidran hydrochloride

>  <Target> (1,914)
DNA/RNA Synthesis

>  <Form> (1,914)
hydrochloride

>  <CAS> (1,914)
55661-38-6

>  <URL> (1,914)
http://selleckchem.com/products/nimustine-hydrochloride.html

$$$$
S5297 Vidarabine monohydrate.cdx
csChFnd80/03062013462D

 20 21  0  0  0  0  0  0  0  0999 V2000
    4.1810    6.9304    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5154    7.3563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7396    5.6018    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3610    8.0786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5279    8.7578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7146    6.6489    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4184    5.1915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5617    4.4758    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2016    9.1981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7369    9.4537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9393    7.3489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4139    3.7712    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7177    3.3396    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9616    4.4758    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9415    8.7566    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7369   10.8537    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2735    2.9592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1349    2.0031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1880    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  1  1  1  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5  9  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  1  0  0  0
 10 15  2  0  0  0  0
 10 16  1  0  0  0  0
 11 15  1  0  0  0  0
 12 17  1  1  0  0  0
 12 13  1  0  0  0  0
 13 18  1  6  0  0  0
 17 19  1  0  0  0  0
M  END
>  <Mol_ID> (1,915)
3794

>  <Formula> (1,915)
C10H15N5O5

>  <MolWeight> (1,915)
285.2566

>  <Cat> (1,915)
S5297

>  <Name> (1,915)
Vidarabine monohydrate

>  <Synonyms> (1,915)
Spongoadenosine monohydrate, Vira-A monohydrate

>  <Target> (1,915)
DNA/RNA Synthesis

>  <Form> (1,915)
hydrate 

>  <CAS> (1,915)
24356-66-9

>  <URL> (1,915)
http://selleckchem.com/products/vidarabine-monohydrate.html

$$$$
S5298 Amoxicillin trihydrate.cdx
csChFnd80/03062013462D

 29 28  0  0  0  0  0  0  0  0999 V2000
   17.2020    7.0925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1920    6.1026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7536    4.7729    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.5718    3.6368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6081    2.6955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6162    4.5691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7439    2.5076    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   16.4144    2.9461    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.1883    1.5644    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0089    2.9576    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.0189    1.9676    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6658    2.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6759    1.3523    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.0382    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3236    1.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9612    3.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6090    3.4292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6190    2.4393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2667    2.8017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9813    1.0871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3336    0.7247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3124    3.6969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4205    4.3461    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.0258    4.3576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0359    5.3476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5626    6.3877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7222   29.3848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   29.3848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8611   19.6626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  1  0  0  0
  8 10  1  0  0  0  0
 10 11  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  6  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 20 21  1  0  0  0  0
 15 21  2  0  0  0  0
 12 22  2  0  0  0  0
  3 23  1  0  0  0  0
  8 23  1  0  0  0  0
 23 24  1  0  0  0  0
 10 24  1  0  0  0  0
 24 25  2  0  0  0  0
  2 26  1  0  0  0  0
M  END
>  <Mol_ID> (1,916)
3795

>  <Formula> (1,916)
C16H25N3O8S

>  <MolWeight> (1,916)
419.45

>  <Cat> (1,916)
S5298

>  <Name> (1,916)
Amoxicillin trihydrate

>  <Synonyms> (1,916)
Amoxil trihydrate, Amoxipen trihydrate, Moxaline trihydrate 

>  <Target> (1,916)
Anti-infection

>  <Form> (1,916)
trihydrate

>  <CAS> (1,916)
61336-70-7

>  <URL> (1,916)
http://selleckchem.com/products/amoxicillin-trihydrate.html

$$$$
S5345 Nerolidol.cdx
csChFnd80/03062013462D

 16 15  0  0  0  0  0  0  0  0999 V2000
    6.0622    4.9000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7622    3.6876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3622    6.1124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
M  END
>  <Mol_ID> (1,917)
3807

>  <Formula> (1,917)
C15H26O

>  <MolWeight> (1,917)
222.36634

>  <Cat> (1,917)
S5345

>  <Name> (1,917)
Nerolidol

>  <Synonyms> (1,917)
Peruviol

>  <Target> (1,917)
Others

>  <Form> (1,917)
free base

>  <CAS> (1,917)
7212-44-4

>  <URL> (1,917)
http://selleckchem.com/products/nerolidol.html

$$$$
S5492 Econazole.cdx
csChFnd80/03062013462D

 24 26  0  0  0  0  0  0  0  0999 V2000
    8.4870    4.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2744    3.7835    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4870    5.8834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6992    3.7835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2744    2.3835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    4.4834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6992    6.5834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2744    6.5834    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.9117    4.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4866    1.6835    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    3.7833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9117    5.8834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6329    0.2912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7656    2.2528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    4.4833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1241    6.5834    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.0023    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7023    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.7833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    5.8834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.4833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.5834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.8832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.5832    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  2  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  2  0  0  0  0
 14 18  2  0  0  0  0
 15 19  2  0  0  0  0
 15 20  1  0  0  0  0
 17 18  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (1,918)
3820

>  <Formula> (1,918)
C18H15Cl3N2O

>  <MolWeight> (1,918)
381.6835

>  <Cat> (1,918)
S5492

>  <Name> (1,918)
Econazole

>  <Synonyms> (1,918)
N/A

>  <Target> (1,918)
Anti-infection

>  <Form> (1,918)
free base

>  <CAS> (1,918)
27220-47-9

>  <URL> (1,918)
http://selleckchem.com/products/econazole.html

$$$$
S5508 Dehydroepiandrosterone acetate.cdx
csChFnd80/03062013462D

 27 30  0  0  0  0  0  0  0  0999 V2000
    3.6368    2.1132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6371    0.7076    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4228    0.0034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2114    0.7028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2114    2.1016    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8458    0.0101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0559    0.7110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2725    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4888    0.7007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4885    2.1062    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7061    2.8087    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.0535    2.3866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8678    3.5350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0208    4.6659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4336    6.0021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6996    4.2085    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6956    5.8253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4749    4.9063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2732    4.2036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2797    2.8036    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0635    2.1027    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0594    3.4697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8465    2.8072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2677    1.4077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4769    3.5177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    1.4142    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 12  1  0  0  0  0
 17 18  1  1  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 11  1  0  0  0  0
 21 22  1  0  0  0  0
 22  8  1  0  0  0  0
 22 23  1  1  0  0  0
 22 24  1  0  0  0  0
 24  1  1  0  0  0  0
 21 25  1  6  0  0  0
  1  2  1  0  0  0  0
 11 26  1  1  0  0  0
  2  3  1  1  0  0  0
 12 27  1  6  0  0  0
M  END
>  <Mol_ID> (1,919)
3824

>  <Formula> (1,919)
C21H30O3

>  <MolWeight> (1,919)
330.4611

>  <Cat> (1,919)
S5508

>  <Name> (1,919)
Dehydroepiandrosterone acetate

>  <Synonyms> (1,919)
DHEA acetate, androstenolone acetate

>  <Target> (1,919)
Others

>  <Form> (1,919)
free base

>  <CAS> (1,919)
853-23-6

>  <URL> (1,919)
http://selleckchem.com/products/dehydroepiandrosterone-acetate.html

$$$$
bpV (HOpic).cdx
csChFnd80/03062013462D

 18 19  0  0  0  0  0  0  0  0999 V2000
   13.5013    3.1523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5013    1.7523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7137    1.0523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9261    1.7523    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.9261    3.1523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7137    3.8523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2576    1.3197    0.0000 V   0  1  0  0  0  0  0  0  0  0  0  0
   18.0805    2.4523    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   17.2576    3.5849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5885    4.6033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5740    1.2170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2973    0.8461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7903    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   17.8603    0.0561    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   18.6374    1.5568    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   18.5711    0.8351    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.7222   22.7687    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
    0.0000   22.7687    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  9 10  2  0  0  0  0
  2 11  1  0  0  0  0
  7 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
 13 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Mol_ID> (1,920)
3829

>  <Formula> (1,920)
C6H4K2NO8V

>  <MolWeight> (1,920)
347.23596

>  <Cat> (1,920)
S8651

>  <Name> (1,920)
bpV (HOpic)

>  <Synonyms> (1,920)
Bisperoxovanadium(HOpic)

>  <Target> (1,920)
PTEN

>  <Form> (1,920)
potassium 

>  <CAS> (1,920)
722494-26-0

>  <URL> (1,920)
http://selleckchem.com/products/bpv-hopic.html

$$$$
79-6 (CID5721353, BCL6 inhibitor).cdx
csChFnd80/03062013462D

 26 28  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9688    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9688    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4014    3.8641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7329    4.2967    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.7329    5.6967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4014    6.1293    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5785    4.9967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9688    7.4608    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.9056    8.5012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5994    7.7519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1668    9.0834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4729    9.8327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7973    9.3745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1035   10.1238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2750    8.2102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    7.1917    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1785    4.9967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8655    6.5196    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 16 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  2  0  0  0  0
 16 22  2  0  0  0  0
  1 23  1  0  0  0  0
  8 24  2  0  0  0  0
 14 25  2  0  0  0  0
 12 26  2  0  0  0  0
M  END
>  <Mol_ID> (1,921)
3830

>  <Formula> (1,921)
C15H9BrN2O6S2

>  <MolWeight> (1,921)
457.27576

>  <Cat> (1,921)
S8250

>  <Name> (1,921)
79-6 (CID5721353, BCL6 inhibitor)

>  <Synonyms> (1,921)
N/A

>  <Target> (1,921)
Bcl-6

>  <CAS> (1,921)
301356-95-6

>  <URL> (1,921)
http://selleckchem.com/products/79-6-cid5721353-bcl6-inhibitor.html

$$$$
Anlotinib (AL3818).cdx
csChFnd80/03062013462D

 32 34  0  0  0  0  0  0  0  0999 V2000
   11.4375    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4375    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6499    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8624    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8624    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6499    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0748    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.2873    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2873    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0748    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2251    1.2124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2251    4.0124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0126    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0126    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0748    5.4124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2873    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4997    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7121    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7121    7.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4997    8.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2873    7.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0436    5.6798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8665    6.8124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0436    7.9451    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.2665    6.8124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4997    4.0124    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.8002    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4002    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1002    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7902    0.2225    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7222   27.2730    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   27.2730    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  2 11  1  0  0  0  0
  1 12  1  0  0  0  0
 12 13  1  0  0  0  0
 11 14  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
 18 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 19  1  0  0  0  0
 23 25  1  0  0  0  0
 17 26  1  0  0  0  0
 14 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 27  1  0  0  0  0
 27 30  1  0  0  0  0
M  END
>  <Mol_ID> (1,922)
3831

>  <Formula> (1,922)
C23H24Cl2FN3O3

>  <MolWeight> (1,922)
480.3593632

>  <Cat> (1,922)
S8726

>  <Name> (1,922)
Anlotinib (AL3818) dihydrochloride

>  <Synonyms> (1,922)
N/A

>  <Target> (1,922)
VEGFR

>  <Form> (1,922)
dihydrochloride 

>  <CAS> (1,922)
1360460-82-7

>  <URL> (1,922)
http://selleckchem.com/products/anlotinib-al3818.html

$$$$
DCC-2618.cdx
csChFnd80/03062013462D

 36 40  0  0  0  0  0  0  0  0999 V2000
    4.8205    3.7834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8205    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0329    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2454    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2454    3.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0329    4.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6081    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4578    1.6834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6703    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8827    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0951    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0951    3.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8827    4.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6703    3.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4578    4.4834    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.3076    1.6834    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.3076    4.4834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5200    3.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7324    4.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5200    2.3834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9449    3.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1573    4.4834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9449    2.3834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3697    3.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3697    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5822    1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7946    2.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7946    3.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5822    4.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4324    5.6958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0324    5.6958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    2.2528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3923    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0923    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4617    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 14 15  1  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 24  1  0  0  0  0
 19 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 19  1  0  0  0  0
  7 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35  7  1  0  0  0  0
 33 36  1  0  0  0  0
M  END
>  <Mol_ID> (1,923)
3832

>  <Formula> (1,923)
C26H21F2N5O3

>  <MolWeight> (1,923)
489.4734464

>  <Cat> (1,923)
S8721

>  <Name> (1,923)
DCC-2618

>  <Synonyms> (1,923)
N/A

>  <Target> (1,923)
c-Kit

>  <CAS> (1,923)
 1225278-16-9

>  <URL> (1,923)
http://selleckchem.com/products/dcc-2618.html

$$$$
FGF401.cdx
csChFnd80/03062013462D

 37 40  0  0  0  0  0  0  0  0999 V2000
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5478    7.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  4  1  0  0  0  0
  1 11  1  0  0  0  0
  6 12  1  0  0  0  0
 12 13  2  0  0  0  0
 10 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
 11 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 23  1  0  0  0  0
 28 29  2  0  0  0  0
 26 30  1  0  0  0  0
 20 31  1  0  0  0  0
 19 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 31 37  3  0  0  0  0
M  END
>  <Mol_ID> (1,924)
3833

>  <Formula> (1,924)
C25H30N8O4

>  <MolWeight> (1,924)
506.5569

>  <Cat> (1,924)
S8548

>  <Name> (1,924)
FGF401

>  <Synonyms> (1,924)
N/A

>  <Target> (1,924)
FGFR

>  <Form> (1,924)
free base

>  <CAS> (1,924)
1708971-55-4

>  <URL> (1,924)
http://selleckchem.com/products/fgf401.html

$$$$
PK11007.cdx
csChFnd80/03062013462D

 14 14  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    4.0124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    1.5876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  4 11  1  0  0  0  0
  7 12  2  0  0  0  0
  7 13  2  0  0  0  0
  7 14  1  0  0  0  0
M  END
>  <Mol_ID> (1,925)
3835

>  <Formula> (1,925)
C6H5ClN2O4S

>  <MolWeight> (1,925)
236.6329

>  <Cat> (1,925)
S8728

>  <Name> (1,925)
PK11007

>  <Synonyms> (1,925)
N/A

>  <Target> (1,925)
p53

>  <Form> (1,925)
free base

>  <CAS> (1,925)
38275-34-2

>  <URL> (1,925)
http://selleckchem.com/products/pk11007.html

$$$$
S3805 Stevioside.cdx
csChFnd80/03062013462D

 58 64  0  0  0  0  0  0  0  0999 V2000
   10.1410    8.2935    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.9860    8.9824    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.3041    8.9680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4407    7.4671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1327    6.9592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8326    8.3079    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.9943   10.3069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2928   10.2926    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.7876    9.4458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9986    6.2749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8537    6.9734    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6780    8.9968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1383   10.9915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7412   11.9068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6902    6.2892    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5145    8.3223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4208   13.1588    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5356    6.9878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1416    5.0829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7273   14.3709    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.8236   13.1501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7482    4.9476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3540   14.3795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4556   15.6032    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.5906   14.3823    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1686    3.6732    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6506   15.6206    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.8873   15.5943    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1364   16.8370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0517   14.3732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7887    3.6749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8663    2.4791    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.4179   16.7943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2579   15.6293    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.6252   16.7975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1098   13.1297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0953    2.4412    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1655    1.2516    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2662    2.4861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7145   18.0358    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5642   16.8414    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5489   14.3774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7946    1.2193    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6953    2.4358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8826    0.0493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2925   18.0447    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.4524   19.2390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1423   16.8502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1066    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2148   19.2787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4140   20.5018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9773    7.5824    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8387    9.7079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3902    5.0768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8537    5.5734    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9555    3.9438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1511    9.7634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8  9  1  1  0  0  0
  8 13  1  0  0  0  0
 10 11  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  6  0  0  0
 16 18  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  6  0  0  0
 19 22  1  0  0  0  0
 20 23  1  6  0  0  0
 20 24  1  0  0  0  0
 21 25  1  0  0  0  0
 26 22  1  1  0  0  0
 23 27  1  0  0  0  0
 24 28  1  0  0  0  0
 24 29  1  1  0  0  0
 25 30  1  1  0  0  0
 25 28  1  0  0  0  0
 26 31  1  0  0  0  0
 26 32  1  0  0  0  0
 27 33  1  1  0  0  0
 27 34  1  0  0  0  0
 28 35  1  6  0  0  0
 30 36  1  0  0  0  0
 31 37  1  0  0  0  0
 32 38  1  0  0  0  0
 32 39  1  6  0  0  0
 33 40  1  0  0  0  0
 34 41  1  0  0  0  0
 34 42  1  6  0  0  0
 37 43  1  0  0  0  0
 37 44  1  1  0  0  0
 38 45  1  1  0  0  0
 38 43  1  0  0  0  0
 40 46  1  0  0  0  0
 40 47  1  1  0  0  0
 41 48  1  1  0  0  0
 41 46  1  0  0  0  0
 43 49  1  6  0  0  0
 44 50  1  0  0  0  0
 46 51  1  6  0  0  0
 47 52  1  0  0  0  0
  2 53  1  1  0  0  0
  6 54  1  6  0  0  0
 15 55  1  0  0  0  0
 11 56  1  1  0  0  0
 19 57  2  0  0  0  0
  9 58  2  0  0  0  0
M  END
>  <Mol_ID> (1,926)
3838

>  <Formula> (1,926)
C38H60O18

>  <MolWeight> (1,926)
804.8722

>  <Cat> (1,926)
S3805

>  <Name> (1,926)
Stevioside

>  <Synonyms> (1,926)
N/A

>  <Target> (1,926)
Others

>  <Form> (1,926)
free base

>  <CAS> (1,926)
57817-89-7

>  <URL> (1,926)
http://selleckchem.com/products/stevioside.html

$$$$
S4833 Cefoxitin sodium.cdx
csChFnd80/03062013462D

 30 31  0  0  0  0  0  0  0  0999 V2000
    8.6520    4.7120    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2522    4.7335    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6736    6.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0519    4.6904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6305    3.3122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2738    6.1334    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0291    4.0523    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.6787    7.0864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7331    3.4674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4074    2.6309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0722    6.8520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8276    4.7709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1329    3.4458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0145    2.2658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8492    6.1707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0938    8.2518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8142    2.2227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6477    6.8893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8923    8.9704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3169    8.9330    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   14.2041    2.0550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2251    0.9527    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4246    6.2080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4741    0.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2510    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2231    6.9266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2454    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2446    8.3265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5937    3.3758    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5900    8.9827    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  1  5  1  6  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 29  1  6  0  0  0
  3  8  2  0  0  0  0
  3  6  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  2  0  0  0  0
 11 15  2  0  0  0  0
 11 16  1  0  0  0  0
 12 15  1  0  0  0  0
 13 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  2  0  0  0  0
 17 22  1  0  0  0  0
 18 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 23 26  1  0  0  0  0
 24 25  2  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
M  END
>  <Mol_ID> (1,927)
3841

>  <Formula> (1,927)
C16H16N3NaO7S2

>  <MolWeight> (1,927)
449.43391

>  <Cat> (1,927)
S4833

>  <Name> (1,927)
Cefoxitin sodium

>  <Synonyms> (1,927)
N/A

>  <Target> (1,927)
Anti-infection

>  <Form> (1,927)
sodium salt

>  <CAS> (1,927)
33564-30-6

>  <URL> (1,927)
http://selleckchem.com/products/cefoxitin-sodium.html

$$$$
S5069 Dabrafenib Mesylate.cdx
csChFnd80/03062013462D

 40 42  0  0  0  0  0  0  0  0999 V2000
    0.0000    3.2777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.8777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.1777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.8777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.2777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.9777    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.1777    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.9777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.3777    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9373    5.1901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3373    2.7652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.6777    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.9777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.5777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.8777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.5777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.9777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.6777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.0777    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.6777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9784    4.1082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9152    5.1486    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.2152    6.3611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8458    6.0700    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7847    7.6400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1770    7.7864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1470    8.9923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7947    8.6300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2695    2.7388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2291    1.8020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5202    0.4326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8517    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.8921    0.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6010    2.3062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.2236    0.5042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7938    3.4356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1938    3.4356    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   17.1938    4.8356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5938    3.4356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1938    2.0356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  8  2  0  0  0  0
  8  1  1  0  0  0  0
  5  6  1  0  0  0  0
  4  7  1  0  0  0  0
  8  9  1  0  0  0  0
  6 10  2  0  0  0  0
  6 11  2  0  0  0  0
  6 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 18 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 20  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 21 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 29  1  0  0  0  0
 33 35  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 37 40  2  0  0  0  0
M  END
>  <Mol_ID> (1,928)
3852

>  <Formula> (1,928)
C24H24F3N5O5S3

>  <MolWeight> (1,928)
615.6680696

>  <Cat> (1,928)
S5069

>  <Name> (1,928)
Dabrafenib Mesylate

>  <Synonyms> (1,928)
GSK2118436 Mesylate

>  <Target> (1,928)
Raf

>  <Form> (1,928)
mesylate

>  <CAS> (1,928)
1195768-06-9

>  <URL> (1,928)
http://selleckchem.com/products/dabrafenib-mesylate.html

$$$$
S5325 Nitisinone.cdx
csChFnd80/03062013462D

 23 24  0  0  0  0  0  0  0  0999 V2000
    2.4249    1.9128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    3.3128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    4.0129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    3.3131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.2129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.2128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    5.4129    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    4.0128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    3.3128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    4.0126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.3126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    1.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0620    1.2126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    1.9128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    5.4128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4869    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6993    0.5125    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.1869    2.4249    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.7869    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    5.4126    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    7.2748    6.1126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    6.1126    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  2  0  0  0  0
  2  3  1  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  9 10  1  0  0  0  0
  9 16  2  0  0  0  0
 10 11  1  0  0  0  0
 10 15  2  0  0  0  0
 11 12  2  0  0  0  0
 11 21  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
M  END
>  <Mol_ID> (1,929)
3860

>  <Formula> (1,929)
C14H10F3NO5

>  <MolWeight> (1,929)
329.2281096

>  <Cat> (1,929)
S5325

>  <Name> (1,929)
Nitisinone

>  <Synonyms> (1,929)
N/A

>  <Target> (1,929)
Others

>  <Form> (1,929)
free base

>  <CAS> (1,929)
104206-65-7

>  <URL> (1,929)
http://selleckchem.com/products/nitisinone.html

$$$$
S5327 Meisoindigo.cdx
csChFnd80/03062013462D

 21 24  0  0  0  0  0  0  0  0999 V2000
    3.7564    3.8641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    4.9967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1890    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7564    6.1294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3661    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1890    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5205    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5205    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9792    4.9967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9661    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1890    7.4608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7329    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7329    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9453    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9453    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  6  1  1  0  0  0  0
  4  2  1  0  0  0  0
 11  2  2  0  0  0  0
  5  3  1  0  0  0  0
  9  3  1  0  0  0  0
 13  4  1  0  0  0  0
  4  8  1  0  0  0  0
  7  5  1  0  0  0  0
 12  5  2  0  0  0  0
  8  6  2  0  0  0  0
 14  6  1  0  0  0  0
  7 10  1  0  0  0  0
 15  8  1  0  0  0  0
 10  9  1  0  0  0  0
 16  9  2  0  0  0  0
 17 10  2  0  0  0  0
 18 14  2  0  0  0  0
 15 19  2  0  0  0  0
 20 16  1  0  0  0  0
 21 17  1  0  0  0  0
 19 18  1  0  0  0  0
 21 20  2  0  0  0  0
M  END
>  <Mol_ID> (1,930)
3861

>  <Formula> (1,930)
C17H12N2O2

>  <MolWeight> (1,930)
276.28938

>  <Cat> (1,930)
S5327

>  <Name> (1,930)
Meisoindigo

>  <Synonyms> (1,930)
N-Methylisoindigotin, Methylisoindigotin, Dian III

>  <Target> (1,930)
Others

>  <Form> (1,930)
free base

>  <CAS> (1,930)
97207-47-1

>  <URL> (1,930)
http://selleckchem.com/products/meisoindigo.html

$$$$
S5341 Metroprolol succinate.cdx
csChFnd80/03062013462D

 46 45  0  0  0  0  0  0  0  0999 V2000
    7.3289    2.1022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3314    0.7023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1069    2.7820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5413    2.8022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1137    0.0185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9029    2.0979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7501    2.1044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8899    0.7010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9643    2.8054    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6775    0.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1759    2.1060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9643    4.2065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4662    0.7003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3888    2.8062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2532    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6010    2.1064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0410    0.6998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8135    2.8064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6010    0.7065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5942    4.4812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8066    5.1812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3818    5.1812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0191    4.4812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1693    4.4812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3818    6.5812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.2315    5.1812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.0191    3.0812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2877    7.6630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2903    6.2631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0657    8.3426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5002    8.3630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0727    5.5791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8619    7.6587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7089    7.6652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8489    6.2618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9232    8.3663    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6365    5.5618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1347    7.6668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9232    9.7673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4252    6.2611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3476    8.3671    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2122    5.5608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5598    7.6672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7723    8.3673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5598    6.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  2  0  0  0  0
 23 26  1  0  0  0  0
 23 27  2  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 28 31  1  0  0  0  0
 29 32  2  0  0  0  0
 30 33  1  0  0  0  0
 31 34  1  0  0  0  0
 32 35  1  0  0  0  0
 33 35  2  0  0  0  0
 34 36  1  0  0  0  0
 35 37  1  0  0  0  0
 36 38  1  0  0  0  0
 36 39  1  0  0  0  0
 37 40  1  0  0  0  0
 38 41  1  0  0  0  0
 40 42  1  0  0  0  0
 41 43  1  0  0  0  0
 42 44  1  0  0  0  0
 43 45  1  0  0  0  0
 43 46  1  0  0  0  0
M  END
>  <Mol_ID> (1,931)
3863

>  <Formula> (1,931)
C34H56N2O10

>  <MolWeight> (1,931)
652.81584

>  <Cat> (1,931)
S5341

>  <Name> (1,931)
Metroprolol succinate

>  <Synonyms> (1,931)
Metoprolol succinate

>  <Target> (1,931)
Adrenergic Receptor

>  <Form> (1,931)
succinate

>  <CAS> (1,931)
98418-47-4

>  <URL> (1,931)
http://selleckchem.com/products/metroprolol-succinate.html

$$$$
S5234 Nintedanib Ethanesulfonate Salt.cdx
csChFnd80/03062013462D

 46 49  0  0  0  0  0  0  0  0999 V2000
    7.3937    1.6674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937    3.9326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6166    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8263    5.2641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8363    6.2541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4840    5.8917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4941    6.8817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8564    8.2340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2087    8.5963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1987    7.6063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1957    5.5552    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6283    6.8867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6915    7.9271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1242    9.2585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4936    9.5496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4303    8.5092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9977    7.1777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9262   10.8811    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2956   11.1722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6579   12.5245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2855   10.1822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6378   10.5446    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.6278    9.5546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9801    9.9170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3424   11.2693    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.3525   12.2592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0002   11.8969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6947   11.6316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9362   11.8710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4689    4.7011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6813    4.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2565    4.0011    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.9565    2.7886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5565    5.2135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0440    3.3011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  1  9  1  0  0  0  0
  4  9  2  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  7 10  1  0  0  0  0
  2 13  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 15 20  2  0  0  0  0
 14 15  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 22 27  2  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 32 37  1  0  0  0  0
 35 38  1  0  0  0  0
 31 32  1  0  0  0  0
 28 29  1  0  0  0  0
 28 39  1  0  0  0  0
 25 28  1  0  0  0  0
 21 22  1  0  0  0  0
 14 21  1  0  0  0  0
  3 14  2  0  0  0  0
 12 40  1  0  0  0  0
 41 42  1  0  0  0  0
 43 44  2  0  0  0  0
 43 45  2  0  0  0  0
 43 46  1  0  0  0  0
 41 43  1  0  0  0  0
M  END
>  <Mol_ID> (1,932)
3870

>  <Formula> (1,932)
C33H39N5O7S

>  <MolWeight> (1,932)
649.75706

>  <Cat> (1,932)
S5234

>  <Name> (1,932)
Nintedanib Ethanesulfonate Salt

>  <Synonyms> (1,932)
Intedanib, BIBF 1120

>  <Target> (1,932)
VEGFR,FGFR,PDGFR

>  <Form> (1,932)
ethanesulfonate 

>  <CAS> (1,932)
656247-18-6

>  <URL> (1,932)
http://selleckchem.com/products/nintedanib-ethanesulfonate-salt.html

$$$$
S5242 Cediranib Maleate.cdx
csChFnd80/03062013462D

 41 44  0  0  0  0  0  0  0  0999 V2000
   10.8290    3.6882    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6166    2.9882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4041    3.6882    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4041    5.0882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6166    5.7882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6166    7.1882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8290    7.8882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0414    7.1882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0414    5.7882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8290    5.0882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2539    7.8882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4663    7.1882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6787    7.8882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8912    7.1882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1036    7.8882    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.2500    9.2806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6194    9.5717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3194    8.3592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3826    7.3188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8290    9.2882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0414    9.9882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1917    5.7882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2229    3.2556    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    4.3882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2229    5.5209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5544    5.0882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7668    5.7882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9792    5.0882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9792    3.6882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7668    2.9882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5544    3.6882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.3882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7668    7.1882    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.7509    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9633    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7509    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9591    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9633    5.5879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1715    3.4951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9591    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1673    2.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  1 10  2  0  0  0  0
  5 10  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 11 12  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 15 19  1  0  0  0  0
 14 15  1  0  0  0  0
  8 11  1  0  0  0  0
 20 21  1  0  0  0  0
  7 20  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 23 31  1  0  0  0  0
 26 31  2  0  0  0  0
 24 32  1  0  0  0  0
 27 33  1  0  0  0  0
 22 28  1  0  0  0  0
  4 22  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
 36 37  1  0  0  0  0
 35 38  2  0  0  0  0
 35 39  1  0  0  0  0
 37 40  2  0  0  0  0
 37 41  1  0  0  0  0
M  END
>  <Mol_ID> (1,933)
3872

>  <Formula> (1,933)
C29H31FN4O7

>  <MolWeight> (1,933)
566.5774432

>  <Cat> (1,933)
S5242

>  <Name> (1,933)
Cediranib Maleate

>  <Synonyms> (1,933)
AZD-2171 maleate

>  <Target> (1,933)
VEGFR

>  <Form> (1,933)
maleate

>  <CAS> (1,933)
 857036-77-2

>  <URL> (1,933)
http://selleckchem.com/products/cediranib-maleate.html

$$$$
S5248 Apatinib.cdx
csChFnd80/03062013462D

 30 33  0  0  0  0  0  0  0  0999 V2000
    3.6340    4.8977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4215    4.1977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2069    4.8989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2045    2.1152    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4082    2.8102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6340    6.2951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8486    4.1964    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6294    2.1051    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8329    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0555    4.8931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0555    6.2836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2762    6.9883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5005    6.2815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5005    4.8714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2786    4.1659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7035    6.9760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2336    5.7503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6243    5.8895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9267    7.2599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7149    7.9596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8551    8.1042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0125    9.2223    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0454    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0454    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4703    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4703    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  2  7  2  0  0  0  0
  1  8  2  0  0  0  0
  1  9  1  0  0  0  0
 10 11  1  0  0  0  0
  7 10  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 12 17  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 18 22  1  0  0  0  0
 23 24  3  0  0  0  0
 18 23  1  0  0  0  0
 15 18  1  0  0  0  0
  9 12  1  0  0  0  0
 11 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 25  1  0  0  0  0
M  END
>  <Mol_ID> (1,934)
3873

>  <Formula> (1,934)
C24H23N5O

>  <MolWeight> (1,934)
397.47232

>  <Cat> (1,934)
S5248

>  <Name> (1,934)
Apatinib

>  <Synonyms> (1,934)
YN968D1

>  <Target> (1,934)
VEGFR,c-RET

>  <Form> (1,934)
free base

>  <CAS> (1,934)
811803-05-1

>  <URL> (1,934)
http://selleckchem.com/products/apatinib.html

$$$$
S5364 DY131.cdx
csChFnd80/03062013462D

 23 24  0  0  0  0  0  0  0  0999 V2000
   12.1244    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <Mol_ID> (1,935)
3884

>  <Formula> (1,935)
C18H21N3O2

>  <MolWeight> (1,935)
311.37824

>  <Cat> (1,935)
S5364

>  <Name> (1,935)
DY131

>  <Synonyms> (1,935)
N/A

>  <Target> (1,935)
Estrogen/progestogen Receptor

>  <Form> (1,935)
free base

>  <CAS> (1,935)
95167-41-2

>  <URL> (1,935)
http://selleckchem.com/products/dy131.html

$$$$
S5384 UTP, Trisodium Salt.cdx
csChFnd80/03062013462D

 32 30  0  0  0  0  0  0  0  0999 V2000
   11.8308    6.4994    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.8308    7.8994    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6979    5.6850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9489    5.6779    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.6136    8.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0507    8.5964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1209    4.3554    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.5023    4.3434    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.2832    6.1020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6187   10.0204    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4012    7.9124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0411   10.0111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2896    3.2289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3153    3.2036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8389   10.7076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8984    3.3856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8389   12.1075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0671    2.2592    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    6.9406    3.0904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1936    1.4279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2358    1.1327    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.6574    2.5305    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    5.0975    3.8137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2174    1.2474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3743    1.9706    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.7063    3.9704    0.0000 P   0  0  3  0  0  0  0  0  0  0  0  0
    3.8630    5.3616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5496    2.5792    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3151    4.1271    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.0244    0.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2439    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    3.8780    0.8780    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  6  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  1  0  0  0
  7  8  1  0  0  0  0
  8 14  1  6  0  0  0
 10 15  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 22 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 26 29  1  0  0  0  0
M  END
>  <Mol_ID> (1,936)
3898

>  <Formula> (1,936)
C9H12N2Na3O15P3

>  <MolWeight> (1,936)
550.086573

>  <Cat> (1,936)
S5384

>  <Name> (1,936)
UTP, Trisodium Salt

>  <Synonyms> (1,936)
N/A

>  <Target> (1,936)
DNA/RNA Synthesis

>  <Form> (1,936)
Trisodium salt

>  <CAS> (1,936)
19817-92-6 

>  <URL> (1,936)
http://selleckchem.com/products/utp-trisodium-salt.html

$$$$
S5426 Bromopyruvic acid.cdx
csChFnd80/03062013462D

  7  6  0  0  0  0  0  0  0  0999 V2000
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
M  END
>  <Mol_ID> (1,937)
3910

>  <Formula> (1,937)
C3H3BrO3

>  <MolWeight> (1,937)
166.95812

>  <Cat> (1,937)
S5426

>  <Name> (1,937)
Bromopyruvic acid

>  <Synonyms> (1,937)
3-Bromopyruvic acid, 3-Bromopyruvate

>  <Target> (1,937)
Others

>  <Form> (1,937)
free base

>  <CAS> (1,937)
1113-59-3

>  <URL> (1,937)
http://selleckchem.com/products/bromopyruvic-acid.html

$$$$
S5435 Quinacrine Dihydrochloride Dihydrate.cdx
csChFnd80/03062013462D

 32 30  0  0  0  0  0  0  0  0999 V2000
   14.9307    2.8177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1328    2.1088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7080    2.1267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9307    4.2128    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.1225    0.7089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3504    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6977    0.7267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5007    2.8355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1428    4.9126    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   14.9050    0.0178    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.3298    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5602    2.0866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4802    0.0356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2832    2.1445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3713    4.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1428    6.2841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5473    0.6911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7684    2.7842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2704    0.7489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5512    4.8845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9805    2.0844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0621    0.0514    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   19.7918    4.1683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9654    4.8459    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.2090    4.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9654    6.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3811    4.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2095    6.9180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7222   23.0400    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   23.0400    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.7222   23.0400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   23.0400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  2  0  0  0  0
  7 10  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
 11 17  2  0  0  0  0
 12 18  1  0  0  0  0
 12 17  1  0  0  0  0
 13 19  1  0  0  0  0
 14 19  2  0  0  0  0
 15 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
M  END
>  <Mol_ID> (1,938)
3919

>  <Formula> (1,938)
C23H36Cl3N3O3

>  <MolWeight> (1,938)
508.90924

>  <Cat> (1,938)
S5435

>  <Name> (1,938)
Quinacrine Dihydrochloride Dihydrate

>  <Synonyms> (1,938)
Mepacrine Dihydrochloride Dihydrate

>  <Target> (1,938)
Others

>  <Form> (1,938)
dihydrochloride, dihydrate

>  <CAS> (1,938)
6151-30-0

>  <URL> (1,938)
http://selleckchem.com/products/quinacrine-dihydrochloride-dihydrate.html

$$$$
S5451 Ferulic acid methylester.cdx
csChFnd80/03062013462D

 15 15  0  0  0  0  0  0  0  0999 V2000
    8.5219    1.4201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3094    2.1201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0861    1.4842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8737    2.1842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6610    1.4855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4425    2.1978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4503    3.5867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6629    4.2855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8749    3.5846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5219    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7698    2.0564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2117    1.4871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2378    4.2867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9022    1.2346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  4  9  2  0  0  0  0
  1 10  2  0  0  0  0
  1 11  1  0  0  0  0
 12 13  1  0  0  0  0
  6 12  1  0  0  0  0
  7 14  1  0  0  0  0
 11 15  1  0  0  0  0
M  END
>  <Mol_ID> (1,939)
3927

>  <Formula> (1,939)
C11H12O4

>  <MolWeight> (1,939)
208.21058

>  <Cat> (1,939)
S5451

>  <Name> (1,939)
Ferulic acid methyl ester

>  <Synonyms> (1,939)
Methyl Ferulate, Methyl 4'-hydroxy-3'-methoxycinnamate

>  <Target> (1,939)
Immunology & Inflammation related

>  <Form> (1,939)
free base

>  <CAS> (1,939)
149567

>  <URL> (1,939)
http://selleckchem.com/products/ferulic-acid-methylester.html

$$$$
S5452 Sanguinarine chloride.cdx
csChFnd80/03062013462D

 26 30  0  0  0  0  0  0  0  0999 V2000
    5.7157    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4157    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3157    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4157    3.6373    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    7.8157    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7157    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6157    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6157    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8157    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7157    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5157    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5157    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3157    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9157    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9157    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5157    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2790    4.6777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6157    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8525    3.4653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1463    2.7159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9852    1.5035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1315    2.8958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3547    5.2983    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  2  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 13  2  0  0  0  0
  8 15  2  0  0  0  0
  9 11  1  0  0  0  0
 11 16  2  0  0  0  0
 12 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 19  1  0  0  0  0
 15 18  1  0  0  0  0
 16 20  1  0  0  0  0
 16 21  1  0  0  0  0
 17 20  2  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 20 24  1  0  0  0  0
 21 25  1  0  0  0  0
 22 23  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <Mol_ID> (1,940)
3928

>  <Formula> (1,940)
C20H14ClNO4

>  <MolWeight> (1,940)
367.78246

>  <Cat> (1,940)
S5452

>  <Name> (1,940)
Sanguinarine chloride

>  <Synonyms> (1,940)
N/A

>  <Target> (1,940)
phosphatase

>  <Form> (1,940)
chloride 

>  <CAS> (1,940)
5578-73-4

>  <URL> (1,940)
http://selleckchem.com/products/sanguinarine-chloride.html

$$$$
S5453 Hyperoside.cdx
csChFnd80/03062013462D

 33 36  0  0  0  0  0  0  0  0999 V2000
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4834    7.0063    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4761    8.4063    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9082    7.0189    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6849    9.1126    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2600    9.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9009    8.4189    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1243    6.3252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6776   10.5126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1097    9.1252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1316    4.9252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
 12  6  1  1  0  0  0
  7 13  1  0  0  0  0
  8 14  2  0  0  0  0
  9 15  1  0  0  0  0
  9 10  2  0  0  0  0
 10 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
 13 19  2  0  0  0  0
 13 20  1  0  0  0  0
 14 19  1  0  0  0  0
 15 21  2  0  0  0  0
 16 22  2  0  0  0  0
 16 23  1  0  0  0  0
 17 24  1  0  0  0  0
 18 25  1  0  0  0  0
 18 26  1  6  0  0  0
 19 27  1  0  0  0  0
 21 28  1  0  0  0  0
 21 22  1  0  0  0  0
 24 29  1  0  0  0  0
 24 30  1  1  0  0  0
 25 31  1  1  0  0  0
 25 29  1  0  0  0  0
 29 32  1  1  0  0  0
 30 33  1  0  0  0  0
M  END
>  <Mol_ID> (1,941)
3929

>  <Formula> (1,941)
C21H20O12

>  <MolWeight> (1,941)
464.3763

>  <Cat> (1,941)
S5453

>  <Name> (1,941)
Hyperoside

>  <Synonyms> (1,941)
Hyperin, Quercetin 3-galactoside

>  <Target> (1,941)
Others

>  <Form> (1,941)
free base

>  <CAS> (1,941)
482-36-0

>  <URL> (1,941)
http://selleckchem.com/products/hyperoside.html

$$$$
S5454 Saikosaponin D.cdx
csChFnd80/03062013462D

 60 67  0  0  0  0  0  0  0  0999 V2000
    1.2167    4.1933    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2167    2.7908    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4269    2.0966    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    2.7908    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    4.1933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4269    4.9015    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8429    2.0896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0542    2.7908    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2668    2.0888    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4745    2.7842    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4801    4.1841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2673    4.8862    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0491    4.1881    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6808    2.0896    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8920    2.7908    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1046    2.0888    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1052    4.8862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8871    4.1881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3178    4.1841    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3070    2.7913    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5011    2.0896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7137    2.7729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5227    4.8751    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.7241    4.1635    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.7523    6.9509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5316    6.2674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9537    6.2395    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.9338    4.8373    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.1318    4.1229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3568    4.8031    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.1711    6.9274    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.3735    6.1992    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.5985    6.8728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6319    8.2769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4295    9.0051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1937    8.3290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8346    4.8891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4269    6.3040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0031    2.0877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    1.3884    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4269    0.6942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2651    0.6864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4626    1.3884    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2931    1.3954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5115    3.4778    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.9199    3.4353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5613    4.0844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2705    6.2887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8851    1.3954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3074    5.5887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7156    5.5674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7768    5.3833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7118    5.3833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1677    7.9333    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.2160    9.7109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6314    9.7181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1031    0.6942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8920    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 12 13  1  0  0  0  0
 10 14  1  0  0  0  0
 27 31  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 32  1  0  0  0  0
 31 32  1  0  0  0  0
  4  7  1  0  0  0  0
 15 14  1  1  0  0  0
 15 16  1  0  0  0  0
  1  2  1  0  0  0  0
  8  7  1  1  0  0  0
  8  9  1  0  0  0  0
 31 36  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 15 18  1  0  0  0  0
 13 37  1  1  0  0  0
 16 20  1  0  0  0  0
  6 38  1  1  0  0  0
 19 17  1  0  0  0  0
  2 39  1  1  0  0  0
 17 18  1  0  0  0  0
  1 40  1  6  0  0  0
 19 20  1  0  0  0  0
  4 41  1  6  0  0  0
  1  6  1  0  0  0  0
  3 42  1  6  0  0  0
  2  3  1  0  0  0  0
  9 43  1  6  0  0  0
  3  4  1  0  0  0  0
 10 44  1  6  0  0  0
  4  5  1  0  0  0  0
 20 45  1  6  0  0  0
 19 23  1  0  0  0  0
 23 46  1  6  0  0  0
 20 21  1  0  0  0  0
 28 47  1  6  0  0  0
 21 22  1  0  0  0  0
 30 48  1  6  0  0  0
 22 24  1  0  0  0  0
 12 49  1  1  0  0  0
 23 24  1  0  0  0  0
 16 50  1  1  0  0  0
  5  6  1  0  0  0  0
 19 51  1  1  0  0  0
  8 13  1  0  0  0  0
 24 52  1  1  0  0  0
  9 10  1  0  0  0  0
 27 53  1  1  0  0  0
 10 11  1  0  0  0  0
 32 54  1  1  0  0  0
 53 54  1  0  0  0  0
 23 26  1  0  0  0  0
 31 55  1  1  0  0  0
 24 28  1  0  0  0  0
 35 56  1  0  0  0  0
 27 25  1  0  0  0  0
 35 57  1  0  0  0  0
 25 26  2  0  0  0  0
 38 58  1  0  0  0  0
 27 28  1  0  0  0  0
 16 59  1  0  0  0  0
 11 12  1  0  0  0  0
 59 60  1  0  0  0  0
M  END
>  <Mol_ID> (1,942)
3930

>  <Formula> (1,942)
C42H68O13

>  <MolWeight> (1,942)
780.98152

>  <Cat> (1,942)
S5454

>  <Name> (1,942)
Saikosaponin D

>  <Synonyms> (1,942)
N/A

>  <Target> (1,942)
ATPase

>  <Form> (1,942)
free base

>  <CAS> (1,942)
20874-52-6

>  <URL> (1,942)
http://selleckchem.com/products/saikosaponin-d.html

$$$$
S5458 Verbascoside.cdx
csChFnd80/03062013462D

 44 47  0  0  0  0  0  0  0  0999 V2000
    7.2746    7.7088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.4088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.7088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    8.4088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.4088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.7088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.4088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.8088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   10.5088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.8088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.5088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.7088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1258    7.7083    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9122    8.4089    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6995    7.7088    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6995    6.3081    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9127    5.6077    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1259    6.3082    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4868    5.6080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6985    3.5085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4868    4.2081    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2685    3.5047    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2685    2.0984    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4837    1.3968    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6956    2.0965    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9036    1.3990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4837    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0591    1.4001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0592    4.2029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9122    9.8082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7002   10.5080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9127    4.2077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3387    5.6080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5510    6.3078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7635    5.6078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9759    6.3078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1883    5.6078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3993    6.3069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3993    7.7053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1886    8.4043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9782    7.7055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6138    8.4065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6133    5.6060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  6 11  2  0  0  0  0
  9 12  1  0  0  0  0
  8 13  1  0  0  0  0
  3  6  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 14 19  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 21 26  1  0  0  0  0
 26 27  1  1  0  0  0
 25 28  1  6  0  0  0
 24 29  1  1  0  0  0
 23 30  1  1  0  0  0
 22 20  1  6  0  0  0
 17 20  1  1  0  0  0
 31 32  1  0  0  0  0
 15 31  1  1  0  0  0
 18 33  1  6  0  0  0
 35 36  1  0  0  0  0
 34 35  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 37 42  2  0  0  0  0
 40 43  1  0  0  0  0
 39 44  1  0  0  0  0
 36 37  1  0  0  0  0
 19 34  1  1  0  0  0
 16  5  1  6  0  0  0
M  END
>  <Mol_ID> (1,943)
3934

>  <Formula> (1,943)
C29H36O15

>  <MolWeight> (1,943)
624.58714

>  <Cat> (1,943)
S5458

>  <Name> (1,943)
Verbascoside

>  <Synonyms> (1,943)
Acteoside, Kusaginin

>  <Target> (1,943)
Immunology & Inflammation related

>  <Form> (1,943)
free base

>  <CAS> (1,943)
61276-17-3

>  <URL> (1,943)
http://selleckchem.com/products/verbascoside.html

$$$$
S5459 Aucubin.cdx
csChFnd80/03062013462D

 26 28  0  0  0  0  0  0  0  0999 V2000
    3.0753    6.9721    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2715    6.2815    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0753    8.3993    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7964    6.5904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2715    4.8750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4855    6.9825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7263    8.8749    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2416    9.1737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9290    7.7359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3659    5.2618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4814    4.1764    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4855    8.4556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3056   10.2067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4814    2.7902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6924    4.8756    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6945    2.0898    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8905    4.1838    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6924    6.2807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9096    2.7914    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6945    0.7041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1090    4.8873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1093    2.0987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9141    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9110    5.5958    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8873    9.7879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 25  1  1  0  0  0
  2  5  1  1  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 26  1  1  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
 11  5  1  1  0  0  0
  6 12  1  0  0  0  0
  7 13  1  1  0  0  0
  7  9  1  0  0  0  0
  8 12  2  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  6  0  0  0
 17 20  1  0  0  0  0
 17 21  1  1  0  0  0
 18 22  1  1  0  0  0
 18 20  1  0  0  0  0
 20 23  1  6  0  0  0
 21 24  1  0  0  0  0
M  END
>  <Mol_ID> (1,944)
3935

>  <Formula> (1,944)
C15H22O9

>  <MolWeight> (1,944)
346.32978

>  <Cat> (1,944)
S5459

>  <Name> (1,944)
Aucubin

>  <Synonyms> (1,944)
Rhinanthin

>  <Target> (1,944)
Immunology & Inflammation related

>  <Form> (1,944)
free base

>  <CAS> (1,944)
479-98-1

>  <URL> (1,944)
http://selleckchem.com/products/aucubin.html

$$$$
S5464 Psoralidin.cdx
csChFnd80/03062013462D

 25 28  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0567    0.0031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0615    2.7994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2680    2.1028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2618    0.6989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4674    0.0029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6759    0.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4752    2.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6759    2.0977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7689    4.1653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1572    4.3068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7210    3.0225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1086    2.8674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9417    3.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3787    5.2806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9821    5.4382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8884    0.0006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2093    6.4076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  2  0  0  0  0
  1 21  1  0  0  0  0
  2  3  2  0  0  0  0
  2 19  1  0  0  0  0
  3  6  1  0  0  0  0
  5  4  1  0  0  0  0
  5  9  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8 18  2  0  0  0  0
  8 10  1  0  0  0  0
 11  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 13  1  0  0  0  0
 12 11  1  0  0  0  0
 12 13  2  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 20  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
M  END
>  <Mol_ID> (1,945)
3940

>  <Formula> (1,945)
C20H16O5

>  <MolWeight> (1,945)
336.33804

>  <Cat> (1,945)
S5464

>  <Name> (1,945)
Psoralidin

>  <Synonyms> (1,945)
N/A

>  <Target> (1,945)
Estrogen/progestogen Receptor

>  <Form> (1,945)
free base

>  <CAS> (1,945)
18642-23-4

>  <URL> (1,945)
http://selleckchem.com/products/psoralidin.html

$$$$
S5485 Desipramine Hydrochloride.cdx
csChFnd80/03062013462D

 21 22  0  0  0  0  0  0  0  0999 V2000
    3.9214    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1950    6.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6833    6.2095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9214    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5303    7.5471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1891    5.2113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3726    7.5717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6320    5.2768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1297    3.5024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6509    8.6598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9090    7.9357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5553    5.5753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2519    8.6598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0470    8.0012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2944    5.6901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1297    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9029    6.9377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3411    1.4006    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3411    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4218    3.3658    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 15  2  0  0  0  0
  9 16  1  0  0  0  0
 10 13  1  0  0  0  0
 11 17  2  0  0  0  0
 12 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (1,946)
3949

>  <Formula> (1,946)
C18H23ClN2

>  <MolWeight> (1,946)
302.84162

>  <Cat> (1,946)
S5485

>  <Name> (1,946)
Desipramine Hydrochloride

>  <Synonyms> (1,946)
Desmethylimipramine, Norimipramine, EX-4355, G-35020, JB-8181, NSC-114901

>  <Target> (1,946)
5-HT Receptor

>  <Form> (1,946)
hydrochloride 

>  <CAS> (1,946)
 58-28-6

>  <URL> (1,946)
http://selleckchem.com/products/desipramine-hydrochloride.html

$$$$
S5486 Fluorometholone.cdx
csChFnd80/03062013462D

 29 32  0  0  0  0  0  0  0  0999 V2000
    3.6512    3.5034    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8681    4.2068    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2951    5.6068    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6512    2.1034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0782    3.5034    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6108    6.0499    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2951    4.2068    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8681    5.6068    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4270    4.2068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0782    6.3102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0782    2.1034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4270    1.3998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8681    1.3998    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.3987    4.9102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6108    3.7988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2171    3.5034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0328    7.3935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2171    2.1034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8681    2.8068    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.0953    8.3986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9614    6.4086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6512    4.9102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2951    7.0136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6512    6.3102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8681    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3836    7.6955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2951    2.8068    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0782    4.9102    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  1  1  0  0  0  0
  9  1  1  0  0  0  0
  1 23  1  1  0  0  0
  5  2  1  0  0  0  0
  8  2  1  0  0  0  0
  2 19  1  6  0  0  0
  3 10  1  0  0  0  0
  6  3  1  0  0  0  0
  3 24  1  1  0  0  0
  7  3  1  0  0  0  0
 12  4  2  0  0  0  0
 13  4  1  0  0  0  0
  7  5  1  0  0  0  0
  5 29  1  1  0  0  0
  5 11  1  0  0  0  0
  6 17  1  0  0  0  0
  6 22  1  6  0  0  0
 14  6  1  0  0  0  0
 15  7  1  0  0  0  0
  7 28  1  6  0  0  0
 10  8  1  0  0  0  0
  8 25  1  1  0  0  0
 16  9  2  0  0  0  0
 11 13  1  0  0  0  0
 18 12  1  0  0  0  0
 13 26  1  6  0  0  0
 14 15  1  0  0  0  0
 18 16  1  0  0  0  0
 20 17  2  0  0  0  0
 27 17  1  0  0  0  0
 21 18  2  0  0  0  0
M  END
>  <Mol_ID> (1,947)
3950

>  <Formula> (1,947)
C22H29FO4

>  <MolWeight> (1,947)
376.4616632

>  <Cat> (1,947)
S5486

>  <Name> (1,947)
Fluorometholone

>  <Synonyms> (1,947)
Oxylone

>  <Target> (1,947)
Glucocorticoid Receptor

>  <Form> (1,947)
free base

>  <CAS> (1,947)
426-13-1

>  <URL> (1,947)
http://selleckchem.com/products/fluorometholone.html

$$$$
S5524 Spermine, Tetrahydrochloride.cdx
csChFnd80/03062013462D

 18 13  0  0  0  0  0  0  0  0999 V2000
    7.2854    0.7509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4816    0.0638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0829    0.0448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6904    0.7701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8550    0.7382    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8994    0.0893    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6460    0.0192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1083    0.8018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4369    0.7065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3237    0.1083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2280    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5262    0.8146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6937    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7543    0.1274    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6695   13.8728    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2695   13.8728    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.9695   12.4728    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.5695   12.4728    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
M  END
>  <Mol_ID> (1,948)
3963

>  <Formula> (1,948)
C10H30Cl4N4

>  <MolWeight> (1,948)
348.184

>  <Cat> (1,948)
S5524

>  <Name> (1,948)
Spermine Tetrahydrochloride

>  <Synonyms> (1,948)
Gerontine tetrahydrochloride, Neuridine tetrahydrochloride, Musculamine tetrahydrochloride

>  <Target> (1,948)
Others

>  <Form> (1,948)
tetrahydrochloride 

>  <CAS> (1,948)
306-67-2

>  <URL> (1,948)
http://selleckchem.com/products/spermine-tetrahydrochloride.html

$$$$
S5538 Tropisetron.cdx
csChFnd80/03062013462D

 21 24  0  0  0  0  0  0  0  0999 V2000
    4.5989    1.9971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7989    2.7357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0072    1.8712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2996    2.8280    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6270    4.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8940    4.7834    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4914    3.1134    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4185    3.7175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5570    1.7202    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1638    1.7202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4466    2.7945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1527    4.1624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7989    4.2966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5989    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4994    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3416    0.6628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3416    1.9971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1161    2.6768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1161    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  6  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  6  7  1  1  0  0  0
  8  7  1  0  0  0  0
  9  7  1  1  0  0  0
  9 10  1  0  0  0  0
 10  4  1  0  0  0  0
 11  9  1  0  0  0  0
 11 12  1  0  0  0  0
 12  6  1  0  0  0  0
 13  2  2  0  0  0  0
 14  1  2  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 16 17  2  0  0  0  0
 17  1  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  2  0  0  0  0
 20 19  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
M  END
>  <Mol_ID> (1,949)
3970

>  <Formula> (1,949)
C17H20N2O2

>  <MolWeight> (1,949)
284.3529

>  <Cat> (1,949)
S5538

>  <Name> (1,949)
Tropisetron

>  <Synonyms> (1,949)
ICS 205-930

>  <Target> (1,949)
5-HT Receptor,AChR

>  <Form> (1,949)
free base

>  <CAS> (1,949)
89565-68-4

>  <URL> (1,949)
http://selleckchem.com/products/tropisetron.html

$$$$
S5544 D-Ribose.cdx
csChFnd80/03062013462D

 11 10  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  6  0  0  0
  3  7  1  0  0  0  0
  3  8  1  6  0  0  0
  5  9  1  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
M  END
>  <Mol_ID> (1,950)
3973

>  <Formula> (1,950)
C5H10O5

>  <MolWeight> (1,950)
150.1299

>  <Cat> (1,950)
S5544

>  <Name> (1,950)
D-Ribose

>  <Synonyms> (1,950)
N/A

>  <Target> (1,950)
Others

>  <Form> (1,950)
free base

>  <CAS> (1,950)
 50-69-1

>  <URL> (1,950)
http://selleckchem.com/products/d-ribose.html

$$$$
S5551 6-Paradol.cdx
csChFnd80/03062013462D

 20 20  0  0  0  0  0  0  0  0999 V2000
    4.8503    4.9009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0627    4.2009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2752    4.9009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4876    4.2009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7000    4.9009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9125    4.2009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1249    4.9009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3374    4.2009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5498    4.9009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7622    4.2009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6379    4.2009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6379    2.8117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4155    2.1060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.8005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    4.1898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4196    4.8868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4155    0.7012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6300    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1005    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2752    6.2961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 11 16  2  0  0  0  0
 17 18  1  0  0  0  0
 13 17  1  0  0  0  0
 14 19  1  0  0  0  0
  1 11  1  0  0  0  0
  3 20  2  0  0  0  0
M  END
>  <Mol_ID> (1,951)
3977

>  <Formula> (1,951)
C17H26O3

>  <MolWeight> (1,951)
278.38654

>  <Cat> (1,951)
S5551

>  <Name> (1,951)
6-Paradol

>  <Synonyms> (1,951)
N/A

>  <Target> (1,951)
Others

>  <Form> (1,951)
free base

>  <CAS> (1,951)
27113-22-0

>  <URL> (1,951)
http://selleckchem.com/products/6-paradol.html

$$$$
S5554 Lanatoside C.cdx
csChFnd80/03062013462D

 72 80  0  0  0  0  0  0  0  0999 V2000
   27.7632   15.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   27.7632   16.8217    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   26.5586   14.7207    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   29.0955   14.9771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9166   14.0159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.0955   17.2577    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   26.5586   17.5267    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   27.9166   18.2184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3415   15.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   26.5586   13.3115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.9155   16.1173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.5309   18.5769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3288   16.8217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5717   18.9228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.1117   14.7207    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   25.3415   12.6067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7109   19.7302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.8633   19.0255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1117   13.3115    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   22.9075   15.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1117   16.1173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.5696   20.8574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.8763   20.4347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9075   12.6067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6904   14.7207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.0035   21.2546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.6904   13.3115    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.4859   12.6067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2690   11.9148    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.2690   10.5056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0519   12.6067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0519    9.8138    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.8474   11.9148    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.8474   10.5056    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.0519    8.4171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6303   12.6067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6303    9.8138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4133    9.1221    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.4133    7.7127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2088    9.8138    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2088    7.0080    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.9792    9.1221    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.9792    7.7127    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.2088    5.6117    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7746    9.8138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7746    7.0080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5577    6.3163    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5577    4.9069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3406    7.0080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3406    4.2025    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1361    6.3163    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1361    4.9069    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3406    2.8058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9193    7.0080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9193    4.2025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5577    2.1011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7021    3.5108    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.7746    2.8058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5577    0.7048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4975    4.2025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7021    2.1011    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2804    3.5108    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4975    1.3966    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9193    1.3966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2804    2.1011    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0637    4.2025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4975    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0637    1.3966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.2925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.5586   16.1173    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   25.2136   14.0159    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.1117   11.9148    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  1  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  1  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 70  1  1  0  0  0
  4 11  1  0  0  0  0
  6 12  1  1  0  0  0
  6 11  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  1  0  0  0
  9 15  1  0  0  0  0
  9 13  1  0  0  0  0
  9 71  1  6  0  0  0
 10 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  2  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  0  0  0  0
 15 21  1  1  0  0  0
 16 19  1  0  0  0  0
 17 22  1  0  0  0  0
 18 23  1  0  0  0  0
 19 24  1  0  0  0  0
 19 72  1  1  0  0  0
 20 25  1  0  0  0  0
 22 23  1  0  0  0  0
 23 26  2  0  0  0  0
 24 27  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  1  0  0  0
 29 28  1  1  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  6  0  0  0
 33 36  1  1  0  0  0
 33 34  1  0  0  0  0
 34 37  1  6  0  0  0
 38 37  1  1  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 39 41  1  0  0  0  0
 40 42  1  0  0  0  0
 41 43  1  0  0  0  0
 41 44  1  6  0  0  0
 42 45  1  1  0  0  0
 42 43  1  0  0  0  0
 43 46  1  6  0  0  0
 47 46  1  1  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 48 50  1  0  0  0  0
 49 51  1  0  0  0  0
 50 52  1  0  0  0  0
 50 53  1  6  0  0  0
 51 54  1  1  0  0  0
 51 52  1  0  0  0  0
 52 55  1  6  0  0  0
 53 56  1  0  0  0  0
 57 55  1  1  0  0  0
 56 58  1  0  0  0  0
 56 59  2  0  0  0  0
 57 60  1  0  0  0  0
 57 61  1  0  0  0  0
 60 62  1  0  0  0  0
 61 63  1  0  0  0  0
 61 64  1  6  0  0  0
 62 65  1  0  0  0  0
 62 66  1  1  0  0  0
 63 67  1  1  0  0  0
 63 65  1  0  0  0  0
 65 68  1  6  0  0  0
 66 69  1  0  0  0  0
M  END
>  <Mol_ID> (1,952)
3980

>  <Formula> (1,952)
C49H76O20

>  <MolWeight> (1,952)
985.11574

>  <Cat> (1,952)
S5554

>  <Name> (1,952)
Lanatoside C

>  <Synonyms> (1,952)
N/A

>  <Target> (1,952)
ATPase

>  <Form> (1,952)
free base

>  <CAS> (1,952)
17575-22-3

>  <URL> (1,952)
http://selleckchem.com/products/lanatoside-c.html

$$$$
S5573 Tilmicosin phosphate.cdx
csChFnd80/03062013462D

 67 69  0  0  0  0  0  0  0  0999 V2000
    8.2441    5.0089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1106    4.1742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1106    5.5652    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3423    6.6439    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1201    3.1896    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5506    3.1896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7729    6.6440    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4450   10.0273    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4450    8.6394    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6793    7.9429    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9087    8.6394    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9087   10.0273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6793   10.7187    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6650   12.1166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2202    7.9526    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2202   10.7090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6600    6.9994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8951    7.2414    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1250    7.9478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4811    7.8639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8761    5.8911    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5399    4.1744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7633    3.4772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9956    6.3431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2243    5.6504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9953    4.1742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2047    3.4726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6585    4.2514    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.6700    5.6290    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.4553    6.3261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9459    5.0236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2127    7.0488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8928    6.3325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8824    6.2484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6475    5.5718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6376    4.1739    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4007    3.4931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3886    2.1143    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6111    1.4041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8579    2.0949    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8723    3.4858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0778    1.4076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1630    1.4424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7741    2.1437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9525    2.1833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6556    3.4676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8758    4.1591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0958    3.4775    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.0873    2.0854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3075    1.3990    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.5414    2.0793    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.5450    3.4665    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.3193    4.1632    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.3060    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3108    5.5620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7610    4.1591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7610    1.3879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5310    6.2486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.6442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2202    6.5548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1227    5.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9909    3.4775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9009    9.7705    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   13.8959   11.1682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2989    9.7705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8959    8.3725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5030    9.7755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4 19  1  6  0  0  0
  2  5  1  0  0  0  0
 36 41  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
  7 20  1  1  0  0  0
 40 42  1  6  0  0  0
  5  6  1  0  0  0  0
 38 43  1  6  0  0  0
  6 22  1  0  0  0  0
  5 44  1  6  0  0  0
  8 13  1  0  0  0  0
  6 45  2  0  0  0  0
  9 10  1  0  0  0  0
 28 46  1  1  0  0  0
 21 24  1  0  0  0  0
 46 47  1  0  0  0  0
 22 23  2  0  0  0  0
 48 47  1  1  0  0  0
 48 49  1  0  0  0  0
 23 26  1  0  0  0  0
 25 24  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 48 53  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 21  7  1  0  0  0  0
 50 54  1  1  0  0  0
 13 14  1  1  0  0  0
 53 55  1  6  0  0  0
  7  4  1  0  0  0  0
 52 56  1  6  0  0  0
 25 30  1  0  0  0  0
 51 57  1  6  0  0  0
 26 27  2  0  0  0  0
 55 58  1  0  0  0  0
 27 28  1  0  0  0  0
 15 59  1  0  0  0  0
 28 29  1  0  0  0  0
 15 60  1  0  0  0  0
 29 30  1  0  0  0  0
 33 61  1  0  0  0  0
  9 15  1  1  0  0  0
 56 62  1  0  0  0  0
 26 31  1  0  0  0  0
 21  1  1  1  0  0  0
  8  9  1  0  0  0  0
 25 32  2  0  0  0  0
  8 16  1  6  0  0  0
 29 33  1  6  0  0  0
  3 34  1  6  0  0  0
 10 17  1  6  0  0  0
 34 35  1  0  0  0  0
  2  3  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 11 18  1  6  0  0  0
  3  4  1  0  0  0  0
 11 19  1  0  0  0  0
 63 64  1  0  0  0  0
 63 65  1  0  0  0  0
 63 66  2  0  0  0  0
 63 67  1  0  0  0  0
M  END
>  <Mol_ID> (1,953)
3992

>  <Formula> (1,953)
C46H83N2O17P

>  <MolWeight> (1,953)
967.128181

>  <Cat> (1,953)
S5573

>  <Name> (1,953)
Tilmicosin phosphate

>  <Synonyms> (1,953)
N/A

>  <Target> (1,953)
Anti-infection

>  <Form> (1,953)
phosphate 

>  <CAS> (1,953)
137330-13-3

>  <URL> (1,953)
http://selleckchem.com/products/tilmicosin-phosphate.html

$$$$
S5582 Cytarabine hydrochloride.cdx
csChFnd80/03062013462D

 18 18  0  0  0  0  0  0  0  0999 V2000
    5.6898    3.6556    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6898    5.0557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4815    5.7533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9023    5.7558    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1151    5.0556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3232    5.7531    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1151    3.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9024    2.9553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4815    2.9580    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3350    1.5656    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3718    0.6320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9656    1.2746    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3979    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2656    2.4872    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2025    3.5274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8781    2.6333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0524    1.2572    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  1  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  1  0  0  0
 10 12  1  0  0  0  0
 12 13  1  6  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  1  0  0  0
 16 17  1  0  0  0  0
  9 15  1  0  0  0  0
  9  1  1  1  0  0  0
M  END
>  <Mol_ID> (1,954)
3999

>  <Formula> (1,954)
C9H14ClN3O5

>  <MolWeight> (1,954)
279.67756

>  <Cat> (1,954)
S5582

>  <Name> (1,954)
Cytarabine hydrochloride

>  <Synonyms> (1,954)
N/A

>  <Target> (1,954)
DNA/RNA Synthesis

>  <Form> (1,954)
hydrochloride 

>  <CAS> (1,954)
69-74-9

>  <URL> (1,954)
http://selleckchem.com/products/cytarabine-hydrochloride.html

$$$$
UM-164.cdx
csChFnd80/03062013462D

 45 49  0  0  0  0  0  0  0  0999 V2000
    7.2746    4.8418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.4418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.7418    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.4418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.8418    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.5418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.7418    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.7418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.9418    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.6418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9784    7.0724    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.9152    8.1128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2152    9.3252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8458    9.0342    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3076    7.9665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1305    9.0991    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.8770    6.6875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5228    8.9527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0922    7.6738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4846    7.5274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3075    8.6601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7380    9.9390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3457   10.0854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0540    6.2485    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7763   11.3643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4463    6.1021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0157    4.8232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2692    7.2348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1928    3.6906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7623    2.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1546    2.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9775    3.3979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4081    4.6768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9394    1.2790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.4418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.7418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.3418    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.6418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.3418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.6418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5088    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.5470    1.4253    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   17.9494    0.2890    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  4  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 10  2  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 18  1  0  0  0  0
 20 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 27 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 27  1  0  0  0  0
 30 34  1  0  0  0  0
  7 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39  7  1  0  0  0  0
 37 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 34 43  1  0  0  0  0
 34 44  1  0  0  0  0
 34 45  1  0  0  0  0
M  END
>  <Mol_ID> (1,955)
4024

>  <Formula> (1,955)
C30H31F3N8O3S

>  <MolWeight> (1,955)
640.6791496

>  <Cat> (1,955)
S8706

>  <Name> (1,955)
UM-164

>  <Synonyms> (1,955)
N/A

>  <Target> (1,955)
Src,p38 MAPK

>  <Form> (1,955)
free base

>  <CAS> (1,955)
903564-48-7

>  <URL> (1,955)
http://selleckchem.com/products/um-164.html

$$$$
S3934 Acetyl Resveratrol.cdx
csChFnd80/03062013462D

 26 27  0  0  0  0  0  0  0  0999 V2000
    9.6999    5.6521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7209    4.1569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8708    6.3064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4874    6.3522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8386    3.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1411    5.5616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2749    5.6521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1344    4.2179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8386    2.1001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3536    6.2617    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0624    6.3522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0457    1.4032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5685    5.5602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0624    7.7508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8512    5.6529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2555    2.1016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0457    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7798    6.2595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5685    4.1587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8506    8.4504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6404    6.3519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6365    7.7494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4260    8.4483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2115    7.7472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.4466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2115    6.3459    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6  8  2  0  0  0  0
  7 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  2  0  0  0  0
 12 16  1  0  0  0  0
 12 17  2  0  0  0  0
 13 18  1  0  0  0  0
 13 19  2  0  0  0  0
 14 20  2  0  0  0  0
 15 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
M  END
>  <Mol_ID> (1,956)
4026

>  <Formula> (1,956)
C20H18O6

>  <MolWeight> (1,956)
354.35332

>  <Cat> (1,956)
S3934

>  <Name> (1,956)
Acetyl Resveratrol

>  <Synonyms> (1,956)
N/A

>  <Target> (1,956)
Sirt12

>  <Form> (1,956)
free base

>  <CAS> (1,956)
42206-94-0

>  <URL> (1,956)
http://selleckchem.com/products/.html

$$$$
S4984 2,2'-Cyclouridine.cdx
csChFnd80/03062013462D

 16 18  0  0  0  0  0  0  0  0999 V2000
    4.2023    2.9652    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0515    1.5927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5446    3.2649    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9038    3.5255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3195    1.0242    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6787    1.2849    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2507    2.0696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2389    4.4791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9726    2.4802    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1228    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6607    2.0780    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6489    4.4877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5792    2.6159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3500    3.2716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.8905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7500    3.2716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  1  0  0  0
  1  4  1  0  0  0  0
  2  5  1  1  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5  7  1  0  0  0  0
  6 10  1  6  0  0  0
  6  9  1  0  0  0  0
  7 11  2  0  0  0  0
  8 12  2  0  0  0  0
  9 13  1  1  0  0  0
 11 14  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  2  0  0  0  0
M  END
>  <Mol_ID> (1,957)
4032

>  <Formula> (1,957)
C9H10N2O5

>  <MolWeight> (1,957)
226.1861

>  <Cat> (1,957)
S4984

>  <Name> (1,957)
2,2'-Cyclouridine

>  <Target> (1,957)
Others

>  <Form> (1,957)
free base

>  <CAS> (1,957)
3736-77-4

>  <URL> (1,957)
http://selleckchem.com/products/2-2-cyclouridine.html

$$$$
S5205 Nilotinib  hydrochloride.cdx
csChFnd80/03062013462D

 40 43  0  0  0  0  0  0  0  0999 V2000
   12.1246    2.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9121    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6996    2.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4873    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4873    0.6998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6996    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9121    0.6998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1246    4.1998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3371    2.0998    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2748    2.7998    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8500    2.7998    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6375    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6375    0.6998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8500    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    0.6998    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    2.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2126    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0002    4.1997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2126    4.8997    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5494    2.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7619    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9744    2.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9744    4.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7619    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5494    4.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7619    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5494    7.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.7619    7.6998    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.9744    7.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   18.3331    0.7076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7024    0.4164    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.4024    1.6289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4657    2.6693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1867    2.0998    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.7948    1.7752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2748    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3135    4.2145    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  8  2  0  0  0  0
  1  9  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  2  0  0  0  0
  5 39  1  0  0  0  0
  6  7  1  0  0  0  0
  9 23  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  2  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 18  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 17 18  1  0  0  0  0
 17 22  2  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 23 24  1  0  0  0  0
 23 28  2  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 25 37  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 33 34  2  0  0  0  0
 33 37  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 38  1  0  0  0  0
 36 37  1  0  0  0  0
M  END
>  <Mol_ID> (1,958)
4035

>  <Formula> (1,958)
C28H23ClF3N7O

>  <MolWeight> (1,958)
565.9767296

>  <Cat> (1,958)
S5205

>  <Name> (1,958)
Nilotinib hydrochloride

>  <Synonyms> (1,958)
AMN-107 HCl

>  <Target> (1,958)
Bcr-Abl

>  <Form> (1,958)
hydrochloride 

>  <CAS> (1,958)
923288-95-3

>  <URL> (1,958)
http://selleckchem.com/products/nilotinib-hydrochloride.html

$$$$
S5240 lenvatinib Mesylate.cdx
csChFnd80/03062013462D

 35 37  0  0  0  0  0  0  0  0999 V2000
    1.2124    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    8.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    8.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9492    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2492    6.4876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2798    2.6677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6798    2.6677    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.6798    4.0677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0798    2.6677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6798    1.2677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    9.8000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 21 23  1  0  0  0  0
 19 24  2  0  0  0  0
 17 25  1  0  0  0  0
 25 26  2  0  0  0  0
 14 26  1  0  0  0  0
 12 27  1  0  0  0  0
  8 27  1  0  0  0  0
 27 28  2  0  0  0  0
  3 28  1  0  0  0  0
  2 29  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 31 34  2  0  0  0  0
 16 35  1  0  0  0  0
M  END
>  <Mol_ID> (1,959)
4037

>  <Formula> (1,959)
C22H23ClN4O7S

>  <MolWeight> (1,959)
522.95862

>  <Cat> (1,959)
S5240

>  <Name> (1,959)
lenvatinib Mesylate

>  <Synonyms> (1,959)
N/A

>  <Target> (1,959)
VEGFR

>  <Form> (1,959)
Mesylate

>  <CAS> (1,959)
 857890-39-2

>  <URL> (1,959)
http://selleckchem.com/products/lenvatinib-mesylate.html

$$$$
S5247 Selamectin.cdx
csChFnd80/03062013462D

 58 64  0  0  0  0  0  0  0  0999 V2000
   10.8837    4.8670    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6767    4.1772    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6767    2.7784    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8837    2.0694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8837    6.2658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1101    4.1772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3173   10.4430    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1101    2.7784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0861    2.5868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4695    4.8670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4861    9.7532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6214   10.4430    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.0909    6.9556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4142   11.1520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6214    9.0442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2072    9.0442    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0550   10.4430    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3173    9.0442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0909   11.1520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6933   10.4622    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4142    8.3352    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.0909    8.3352    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2072   10.4430    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2622   11.1520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8478   11.1520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4695   10.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8837    0.6898    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4347    3.9089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4695    6.2274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6957    6.9556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2622    6.9364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8837    9.0442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8837   10.4430    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0550    9.0442    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.6933   11.8801    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2622    8.3352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2358    5.4801    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2981   11.8801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9006    9.7532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4861   12.5699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6767   11.1520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.3352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4142    6.9556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0909    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3365    2.1078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2622   12.5316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   11.1520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8478    8.3352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9006   12.5699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9006    8.3160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1269   10.4622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6214    6.2658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3723    9.7532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1269    7.6454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3723    8.3160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7759    1.6863    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2706   11.6886    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8801    5.8635    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  5  1  1  0  0  0  0
  6  1  1  0  0  0  0
  1 58  1  1  0  0  0
  3  2  1  0  0  0  0
 10  2  1  0  0  0  0
  2 37  1  6  0  0  0
  4  3  1  0  0  0  0
  9  3  1  0  0  0  0
  3 56  1  6  0  0  0
 27  4  2  0  0  0  0
  8  4  1  0  0  0  0
 13  5  1  0  0  0  0
 30  5  2  0  0  0  0
  8  6  2  0  0  0  0
  7 18  1  0  0  0  0
  7 11  1  6  0  0  0
  7 38  1  1  0  0  0
  7 19  1  0  0  0  0
 45  8  1  0  0  0  0
 28  9  1  0  0  0  0
 28 10  1  0  0  0  0
 29 10  2  0  0  0  0
 20 11  1  0  0  0  0
 12 25  1  1  0  0  0
 14 12  1  0  0  0  0
 15 12  1  0  0  0  0
 22 13  1  1  0  0  0
 23 14  1  0  0  0  0
 21 15  1  0  0  0  0
 16 21  1  0  0  0  0
 16 42  1  1  0  0  0
 23 16  1  0  0  0  0
 17 34  1  0  0  0  0
 24 17  1  0  0  0  0
 17 25  1  6  0  0  0
 18 22  1  0  0  0  0
 19 33  1  0  0  0  0
 20 39  1  1  0  0  0
 20 35  1  0  0  0  0
 21 43  1  6  0  0  0
 32 22  1  0  0  0  0
 23 47  1  6  0  0  0
 46 24  1  0  0  0  0
 26 24  2  0  0  0  0
 26 41  1  0  0  0  0
 44 27  1  0  0  0  0
 31 29  1  0  0  0  0
 36 31  2  0  0  0  0
 33 32  1  0  0  0  0
 41 33  1  0  0  0  0
 33 57  1  6  0  0  0
 34 36  1  0  0  0  0
 34 48  1  6  0  0  0
 35 40  1  0  0  0  0
 35 49  1  6  0  0  0
 40 38  1  0  0  0  0
 50 39  1  0  0  0  0
 51 39  1  0  0  0  0
 52 43  1  0  0  0  0
 54 50  1  0  0  0  0
 53 51  1  0  0  0  0
 53 55  1  0  0  0  0
 55 54  1  0  0  0  0
M  END
>  <Mol_ID> (1,960)
4038

>  <Formula> (1,960)
C43H63NO11

>  <MolWeight> (1,960)
769.96042

>  <Cat> (1,960)
S5247

>  <Name> (1,960)
Selamectin

>  <Synonyms> (1,960)
N/A

>  <Target> (1,960)
others

>  <Form> (1,960)
free base

>  <CAS> (1,960)
 220119-17-5

>  <URL> (1,960)
http://selleckchem.com/products/.html

$$$$
S5267 Nylidrin Hydrochloride.cdx
csChFnd80/03062013462D

 23 23  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.0480    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4249    3.0480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.9480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.3480    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8497    4.4480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.2480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.0480    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.9480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.9480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.3480    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.0000    0.2480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.0480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.9480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    3.0480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.4480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    3.0480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    5.1480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.4480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7504    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (1,961)
4041

>  <Formula> (1,961)
C19H26ClNO2

>  <MolWeight> (1,961)
335.86824

>  <Cat> (1,961)
S5267

>  <Name> (1,961)
Nylidrin Hydrochloride

>  <Synonyms> (1,961)
Buphenine hydrochloride

>  <Target> (1,961)
¦Â-adrenergic receptor

>  <Form> (1,961)
hydrochloride 

>  <CAS> (1,961)
849-55-8

>  <URL> (1,961)
http://selleckchem.com/products/.html

$$$$
S5272 Toceranib phosphate.cdx
csChFnd80/03062013462D

 34 36  0  0  0  0  0  0  0  0999 V2000
    7.6282    8.7151    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9877    8.3810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0677    6.9472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7942    6.4558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8905    7.5252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2801    6.2472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2801    4.8472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4926    6.9472    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7050    6.2472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9174    6.9472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1299    6.2472    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.4089    6.8166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3456    5.7761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6457    4.5636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2763    4.8548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4603    5.0962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0571    9.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4943    7.4226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0754   10.7558    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1815    9.8977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7073    8.5805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3080    8.6245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3390    7.6140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9899    7.9376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5889    9.2923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5578   10.3028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9174    9.9689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5259   10.2883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.9477    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.9952    1.4000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    7.9952    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5952    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9952    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3952    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  1  5  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  3  6  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 11 15  1  0  0  0  0
 10 11  1  0  0  0  0
  8  9  1  0  0  0  0
  4 16  1  0  0  0  0
  2 17  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 19 27  1  0  0  0  0
 22 27  2  0  0  0  0
 20 28  2  0  0  0  0
 24 29  1  0  0  0  0
 18 21  2  0  0  0  0
  5 18  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
 30 34  1  0  0  0  0
M  END
>  <Mol_ID> (1,962)
4042

>  <Formula> (1,962)
C22H28FN4O6P

>  <MolWeight> (1,962)
494.4530842

>  <Cat> (1,962)
S5272

>  <Name> (1,962)
Toceranib phosphate

>  <Synonyms> (1,962)
SU11654

>  <Target> (1,962)
PDGFR¦Â

>  <Form> (1,962)
phosphate 

>  <CAS> (1,962)
874819-74-6

>  <URL> (1,962)
http://selleckchem.com/products/.html

$$$$
S5358 Regadenoson.cdx
csChFnd80/03062013462D

 28 31  0  0  0  0  0  0  0  0999 V2000
    9.0566    4.9287    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7160    5.3833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4714    3.5916    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4912    4.6762    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2661    5.3835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7160    6.7946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2661    6.8078    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0753    7.1886    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0537    4.6835    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6529    2.4746    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.8887    6.0408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8026    3.1234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5497    2.9513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5147    7.4922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8284    5.2503    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9258    3.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4628    1.3196    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8026    1.7030    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9715    1.6763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8798    4.2057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7866    0.5381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5147    8.8921    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2530    2.4746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5782    1.5395    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9952    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9193    0.8587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2089    1.4036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.2645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  6  0  0  0
 11  1  1  0  0  0  0
  4  2  1  0  0  0  0
  6  2  2  0  0  0  0
 10  3  1  0  0  0  0
 12  3  1  0  0  0  0
  5  4  2  0  0  0  0
  7  5  1  0  0  0  0
  9  5  1  0  0  0  0
 14  6  1  0  0  0  0
  8  6  1  0  0  0  0
  7 14  2  0  0  0  0
  8 11  2  0  0  0  0
 15  9  1  0  0  0  0
 16  9  1  0  0  0  0
 17 10  1  0  0  0  0
 10 23  1  1  0  0  0
 18 12  1  0  0  0  0
 13 16  2  0  0  0  0
 19 13  1  0  0  0  0
 20 13  1  0  0  0  0
 22 14  1  0  0  0  0
 20 15  2  0  0  0  0
 17 25  1  1  0  0  0
 18 17  1  0  0  0  0
 18 26  1  6  0  0  0
 21 19  2  0  0  0  0
 24 19  1  0  0  0  0
 28 24  1  0  0  0  0
 27 26  1  0  0  0  0
M  END
>  <Mol_ID> (1,963)
4048

>  <Formula> (1,963)
C15H18N8O5

>  <MolWeight> (1,963)
390.35402

>  <Cat> (1,963)
S5358

>  <Name> (1,963)
Regadenoson

>  <Synonyms> (1,963)
CVT-3146, Lexiscan

>  <Target> (1,963)
Adenosine Receptor

>  <Form> (1,963)
free base

>  <CAS> (1,963)
313348-27-5  

>  <URL> (1,963)
http://selleckchem.com/products/regadenoson.html

$$$$
S5373 Pseudolaric Acid B.cdx
csChFnd80/03062013462D

 32 34  0  0  0  0  0  0  0  0999 V2000
    7.1943    7.1047    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1943    8.5047    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3730    6.4101    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2523    6.2576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1943    5.1786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3730    9.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4519    8.2205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8680    9.2994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6045    7.0731    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8047    7.2837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6102    6.3786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9944    4.4892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6045    8.4731    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3730   10.5467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2523    9.0258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4625    6.0102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0939    6.7943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6890    7.5310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7890    5.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9944    3.1049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9729    4.6682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3155    7.2416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8993    3.6261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3788    8.2889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9157    5.9153    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4045    2.3367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.9943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3096    1.2629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0204    2.0893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7678    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7412    1.4156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3890    5.0733    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  6  0  0  0
  2  6  1  0  0  0  0
  2  7  1  6  0  0  0
  2  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  6  0  0  0
  3 32  1  0  0  0  0
  4 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  2  0  0  0  0
  7 10  1  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  1  0  0  0
  9 13  1  0  0  0  0
 11 18  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  2  0  0  0  0
 15 18  2  0  0  0  0
 16 21  2  0  0  0  0
 18 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  2  0  0  0  0
 23 26  2  0  0  0  0
 24 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  2  0  0  0  0
M  END
>  <Mol_ID> (1,964)
4052

>  <Formula> (1,964)
C23H28O8

>  <MolWeight> (1,964)
432.46362

>  <Cat> (1,964)
S5373

>  <Name> (1,964)
Pseudolaric Acid B

>  <Synonyms> (1,964)
N/A

>  <Target> (1,964)
p38

>  <Form> (1,964)
S5369

>  <CAS> (1,964)
82508-31-4 

>  <URL> (1,964)
http://selleckchem.com/products/.html

$$$$
ARQ 531.cdx
csChFnd80/03062013462D

 34 38  0  0  0  0  0  0  0  0999 V2000
    4.8497    8.3228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.9228    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.2228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.9228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.3228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    9.0228    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6061    6.4902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4290    7.6228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6061    8.7555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.8228    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.1228    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    4.8228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.7228    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    2.0228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.7228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0387    5.1587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1019    4.1183    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4081    4.8677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8407    3.5362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2102    3.2451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1469    4.2855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7143    5.6170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3449    5.9081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9123    7.2395    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   14.5163    3.9944    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9490    2.6630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0122    1.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4448    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8142    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7510    1.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3184    2.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  3 10  1  0  0  0  0
 11 10  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 11  1  0  0  0  0
  7 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 14 20  1  1  0  0  0
 20 21  1  0  0  0  0
 19 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 19  1  0  0  0  0
 26 27  1  0  0  0  0
 24 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 29  1  0  0  0  0
M  END
>  <Mol_ID> (1,965)
4060

>  <Formula> (1,965)
C25H23ClN4O4

>  <MolWeight> (1,965)
478.92752

>  <Cat> (1,965)
S8711

>  <Name> (1,965)
ARQ 531

>  <Synonyms> (1,965)
N/A

>  <Target> (1,965)
BTK

>  <Form> (1,965)
free base

>  <CAS> (1,965)
2095393-15-8

>  <URL> (1,965)
http://selleckchem.com/products/.html

$$$$
BMS-986205.cdx
csChFnd80/03062013462D

 31 34  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    6.3000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  6  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 12  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 19  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 24  1  0  0  0  0
 27 29  1  0  0  0  0
 12 30  1  6  0  0  0
 16 31  1  6  0  0  0
M  END
>  <Mol_ID> (1,966)
4061

>  <Formula> (1,966)
C24H24ClFN2O

>  <MolWeight> (1,966)
410.9115632

>  <Cat> (1,966)
S8629

>  <Synonyms> (1,966)
N/A

>  <Target> (1,966)
IDO1

>  <Form> (1,966)
free base

>  <CAS> (1,966)
1923833-60-6

>  <URL> (1,966)
http://selleckchem.com/products/.html

$$$$
CID16020046 (CID 16020046).cdx
csChFnd80/03062013462D

 32 36  0  0  0  0  0  0  0  0999 V2000
    4.6118    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6118    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8242    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0367    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0367    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8242    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8242    4.2000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.9568    5.0229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5242    6.3544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1242    6.3544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6916    5.0229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9916    7.1773    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8590    6.3544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2916    5.0229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4687    3.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0764    4.0366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2535    2.9040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    1.6250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2152    1.4787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0381    2.6113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2883    4.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5794    3.2209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9109    2.7882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9513    3.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6602    5.0944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3287    5.5271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2828    3.2924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3232    4.2292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5738    1.9230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3471    7.4870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3993    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.4924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  7  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 11  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
  8 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 21  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
  9 30  2  0  0  0  0
  2 31  1  0  0  0  0
 18 32  1  0  0  0  0
M  END
>  <Mol_ID> (1,967)
4062

>  <Formula> (1,967)
C25H19N3O4

>  <MolWeight> (1,967)
425.43606

>  <Cat> (1,967)
S8694

>  <Name> (1,967)
CID16020046 (CID 16020046)

>  <Synonyms> (1,967)
N/A

>  <Target> (1,967)
GPR55

>  <Form> (1,967)
free base

>  <CAS> (1,967)
834903-43-4

>  <URL> (1,967)
http://selleckchem.com/products/.html

$$$$

csChFnd80/03062013462D

  1  0  0  0  0  0  0  0  0  0999 V2000
    0.2500   -9.3000    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
A    1
No structure
M  END
>  <Mol_ID> (1,968)
4064

>  <Formula> (1,968)
R

>  <Cat> (1,968)
S5415

>  <Name> (1,968)
Enoxaparin sodium

>  <Form> (1,968)
free base

>  <CAS> (1,968)
679809-58-6

$$$$
S5466 Saikosaponin A.cdx
csChFnd80/03062013462D

 60 67  0  0  0  0  0  0  0  0999 V2000
   10.9171    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6688    2.7833    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4484    2.0764    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2327    2.7759    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2269    4.1853    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4470    4.8922    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6735    4.1899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4409    0.6698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4334    6.2959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0075    2.0689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7059    1.5329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8819    2.0764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5357    2.7833    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5282    4.1897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3132    4.8828    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0977    4.1769    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1053    2.7703    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3283    2.0697    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9768    4.1227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9768    2.7759    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1369    2.1061    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1369    4.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3043    4.1227    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.2949    2.7768    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.4558    2.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6260    2.7659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4673    4.7951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.6276    4.1107    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.6498    6.8004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4731    6.1388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8102    6.1162    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.7887    4.7705    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.9371    4.0827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1143    4.7334    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.9800    6.7744    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.1335    6.0772    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.3072    6.7241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3380    8.0705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1844    8.7674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0004    8.1182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7562    2.0764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7591    7.4866    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.5031    4.9041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.4261    4.8670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3237    4.0410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6130    5.5220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2911    5.5293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3004    6.2959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8744    4.8893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8771    9.9945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4707    9.9945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1377    0.6997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7815    3.3712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2987    1.3830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3153    0.6698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5282    1.3767    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4596    3.3936    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9097    1.4066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2131    7.0028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
 28 31  1  0  0  0  0
 29 33  1  0  0  0  0
 32 30  1  0  0  0  0
 30 31  2  0  0  0  0
 32 33  1  0  0  0  0
  6  9  1  1  0  0  0
  2  7  1  0  0  0  0
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
 32 36  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 37  1  0  0  0  0
 36 37  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 20 21  1  0  0  0  0
  4 10  1  1  0  0  0
  3  4  1  0  0  0  0
 36 41  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
  5 11  1  6  0  0  0
 21 42  1  1  0  0  0
  4  5  1  0  0  0  0
 36 43  1  1  0  0  0
 20 23  1  0  0  0  0
 32 44  1  1  0  0  0
 21 22  1  0  0  0  0
 37 45  1  1  0  0  0
 22 25  1  0  0  0  0
 35 46  1  1  0  0  0
 24 23  1  0  0  0  0
 29 47  1  1  0  0  0
 24 25  1  0  0  0  0
 24 48  1  1  0  0  0
 42 14  1  0  0  0  0
  2 12  1  6  0  0  0
 16 49  1  1  0  0  0
  5  6  1  0  0  0  0
 17 50  1  1  0  0  0
 18 13  1  1  0  0  0
  2 13  1  0  0  0  0
 40 51  1  0  0  0  0
 14 15  1  0  0  0  0
 40 52  1  0  0  0  0
 44 45  1  0  0  0  0
 24 28  1  0  0  0  0
 22 53  1  0  0  0  0
 25 26  1  0  0  0  0
 33 54  1  6  0  0  0
 26 27  1  0  0  0  0
 25 55  1  6  0  0  0
 27 29  1  0  0  0  0
 19 56  1  6  0  0  0
 28 29  1  0  0  0  0
 14 57  1  6  0  0  0
  6  7  1  0  0  0  0
 28 58  1  6  0  0  0
 53  1  1  0  0  0  0
 22 59  1  1  0  0  0
  3  8  1  6  0  0  0
  9 60  1  0  0  0  0
M  END
>  <Mol_ID> (1,969)
4065

>  <Formula> (1,969)
C42H68O13

>  <MolWeight> (1,969)
780.98152

>  <Cat> (1,969)
S5466

>  <Name> (1,969)
Saikosaponin A

>  <Synonyms> (1,969)
N/A

>  <Target> (1,969)
NF-¦ÊB

>  <Form> (1,969)
free base

>  <CAS> (1,969)
20736-09-8

>  <URL> (1,969)
http://selleckchem.com/products/.html

$$$$
S5651 Dexrazoxane.cdx
csChFnd80/03062013462D

 19 20  0  0  0  0  0  0  0  0999 V2000
    2.4220    2.8015    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4220    4.1975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2090    2.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6350    2.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6310    4.8955    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2090    0.7004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6350    0.7007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6310    6.2915    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8400    4.1975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4220    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8440    0.0027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4155    6.9933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8434    6.9915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4155    8.3918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8434    8.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6319    9.0941    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2066    9.0898    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0525    9.0956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  1  0  0  0
  6 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  2  0  0  0  0
  7 10  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 19  2  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Mol_ID> (1,970)
4071

>  <Formula> (1,970)
C11H16N4O4

>  <MolWeight> (1,970)
268.26914

>  <Cat> (1,970)
S5651

>  <Name> (1,970)
Dexrazoxane

>  <Synonyms> (1,970)
ICRF-187

>  <Target> (1,970)
Others

>  <Form> (1,970)
free base

>  <CAS> (1,970)
24584-09-6

>  <URL> (1,970)
http://selleckchem.com/products/dexrazoxane.html

$$$$
CCT245737.cdx
csChFnd80/03062013462D

 27 29  0  0  0  0  0  0  0  0999 V2000
    2.4207    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    0.0024    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    3.4976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.1951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    4.0100    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    1.5851    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4976    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.2927    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0538    6.9927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    8.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    9.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    8.3927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  8  1  0  0  0  0
 11 14  1  0  0  0  0
  6 16  1  0  0  0  0
  1 17  1  0  0  0  0
 16 21  1  0  0  0  0
 22 21  1  1  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 22  1  0  0  0  0
 14 15  3  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
M  END
>  <Mol_ID> (1,971)
4073

>  <Formula> (1,971)
C16H16F3N7O

>  <MolWeight> (1,971)
379.3397496

>  <Cat> (1,971)
S8253

>  <Name> (1,971)
CCT245737 

>  <Synonyms> (1,971)
N/A

>  <Target> (1,971)
Chk

>  <Form> (1,971)
free base

>  <CAS> (1,971)
1489389-18-5

>  <URL> (1,971)
http://www.selleckchem.com/products/cct245737.html

$$$$
S5537 Tizanidine.cdx
csChFnd80/03062013462D

 16 18  0  0  0  0  0  0  0  0999 V2000
    4.5609    2.1196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3520    2.8176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5609    0.7020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8814    2.5613    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3520    4.2284    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1511    2.1242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3449    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8926    0.2700    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6922    1.4030    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1601    4.9165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1511    0.6906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9188    2.8356    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0586    6.3418    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8976    4.4119    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6970    6.6684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.4612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 11  2  0  0  0  0
  8  9  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Mol_ID> (1,972)
4078

>  <Formula> (1,972)
C9H8ClN5S

>  <MolWeight> (1,972)
253.71132

>  <Cat> (1,972)
S5537

>  <Name> (1,972)
Tizanidine

>  <CAS> (1,972)
51322-75-9

$$$$
S5542 7-Nitroindazole.cdx
csChFnd80/03062013462D

 12 13  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7563    2.3674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7563    4.6326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.5792    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
M  END
>  <Mol_ID> (1,973)
4080

>  <Formula> (1,973)
C7H5N3O2

>  <MolWeight> (1,973)
163.1335

>  <Cat> (1,973)
S5542

>  <Name> (1,973)
7-Nitroindazole

>  <Synonyms> (1,973)
N/A

>  <Target> (1,973)
neuronal?nitric oxide synthase

>  <Form> (1,973)
free base

>  <CAS> (1,973)
2942-42-9

>  <URL> (1,973)
http://selleckchem.com/products/.html

$$$$
Lazertinib (YH25448,GNS-1480).cdx
csChFnd80/03062013462D

 41 45  0  0  0  0  0  0  0  0999 V2000
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4033    4.3306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.3401    5.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6401    6.5834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2707    6.2923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2095    7.8624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3866    8.9950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.9561   10.2740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9943    8.8487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7324    5.2246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3019    3.9457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6942    3.7993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5171    4.9320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9477    6.2109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5553    6.3573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  5  9  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
  9 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 19  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 21 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 28  1  0  0  0  0
  8 12  1  0  0  0  0
 12 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37  8  1  0  0  0  0
  7 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  2  0  0  0  0
 39 41  2  0  0  0  0
M  END
>  <Mol_ID> (1,974)
4089

>  <Formula> (1,974)
C30H34N8O3

>  <MolWeight> (1,974)
554.64276

>  <Cat> (1,974)
S8724

>  <Name> (1,974)
Lazertinib (YH25448,GNS-1480)

>  <Form> (1,974)
free base

>  <CAS> (1,974)
1903008-80-9

$$$$
S5353 Cefpiramide sodium.cdx
csChFnd80/03062013462D

 44 47  0  0  0  0  0  0  0  0999 V2000
   12.2990    2.9162    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2990    4.3627    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.5059    2.2277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8755    2.9162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8755    4.3627    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.5059    5.0975    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.7511    2.9627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5059    0.8430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    2.2277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    5.0975    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.7511    4.3242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9580    2.2277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7046    0.1393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3144    0.1393    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.3849    4.3627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1026    2.9162    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2323    5.0744    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3849    2.9162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3464    2.2563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2323    6.4744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9793    4.3473    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.4856    0.8689    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.4971    2.7754    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4314    7.1165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0643    7.1165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7882    5.0744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8906    0.5790    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.4993    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5467    1.8157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4314    8.5244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0643    8.5244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5582    4.3473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7882    6.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2557    9.2359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4056    5.0744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5582    2.9162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2557   10.6206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1911    4.3473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4056    6.4744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4056    2.2897    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1911    2.9162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0074    0.1693    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   11.9209    5.7107    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  4  5  1  0  0  0  0
  5 10  1  1  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 11  1  0  0  0  0
  8 13  2  0  0  0  0
  8 14  1  0  0  0  0
 10 15  1  0  0  0  0
 12 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  6  0  0  0
 17 21  1  0  0  0  0
 19 22  1  0  0  0  0
 19 23  2  0  0  0  0
 20 24  2  0  0  0  0
 20 25  1  0  0  0  0
 21 26  1  0  0  0  0
 22 27  1  0  0  0  0
 22 28  1  0  0  0  0
 23 29  1  0  0  0  0
 24 30  1  0  0  0  0
 25 31  2  0  0  0  0
 26 32  1  0  0  0  0
 26 33  2  0  0  0  0
 27 29  2  0  0  0  0
 30 34  2  0  0  0  0
 31 34  1  0  0  0  0
 32 35  2  0  0  0  0
 32 36  1  0  0  0  0
 34 37  1  0  0  0  0
 35 38  1  0  0  0  0
 35 39  1  0  0  0  0
 36 40  2  0  0  0  0
 38 41  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
  2 44  1  6  0  0  0
M  END
>  <Mol_ID> (1,975)
4090

>  <Formula> (1,975)
C25H23N8NaO7S2

>  <MolWeight> (1,975)
634.61929

>  <Cat> (1,975)
S5353

>  <Name> (1,975)
Cefpiramide sodium

>  <CAS> (1,975)
74849-93-7 

$$$$
S5550 Ethyl gallate.cdx
csChFnd80/03062013462D

 14 14  0  0  0  0  0  0  0  0999 V2000
    3.6481    3.4828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4292    4.1868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6482    2.0995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8605    4.1828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.4697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4369    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0729    3.4828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8605    5.5826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2201    2.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4369    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3038    4.1934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0077    1.3953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4888    3.5093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6  9  2  0  0  0  0
  7 12  1  0  0  0  0
  9 13  1  0  0  0  0
 12 14  1  0  0  0  0
M  END
>  <Mol_ID> (1,976)
4096

>  <Formula> (1,976)
C9H10O5

>  <MolWeight> (1,976)
198.1727

>  <Cat> (1,976)
S5550

>  <Name> (1,976)
Ethyl gallate

>  <Synonyms> (1,976)
N/A

>  <Target> (1,976)
NF-¦ÊB

>  <CAS> (1,976)
831-61-8

>  <URL> (1,976)
http://selleckchem.com/products/.html

$$$$

csChFnd80/03062013462D

 57 60  0  0  0  0  0  0  0  0999 V2000
    8.8819   13.1669    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4957   12.9710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1311   11.5207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3281   10.3739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2137   12.4084    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0826   11.0133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3776    7.5550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7740    7.6559    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0384    6.2722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8642    9.0530    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7467    5.8124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5921    8.7139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1958    8.6131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2030    9.9736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7929    2.9368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    4.0147    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8780    3.3147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7384    5.0597    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3183    2.0170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4106    3.1529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7723    4.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3899    4.1790    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1730    2.7959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4206    2.1630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0754    0.6337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3238    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4967    0.7643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7932    1.5975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9289    0.7789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6207    2.9333    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9674    3.3188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2207    2.9333    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5300    2.0368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0584    1.6061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1417    4.0692    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6451   11.5492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5558   12.4286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2787   13.6276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1128   14.3176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2696   12.9815    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8766   14.5669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6615   15.2623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6562   16.6622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4411   17.3576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4358   18.7576    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2207   19.4530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2154   20.8530    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0109   18.7484    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1316    5.0591    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.2593    4.2745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7518    6.3230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0315    7.6948    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.1373    2.8799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5281    4.8662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4568   10.4085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9306    9.0912    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  5  2  1  0  0  0  0
 10  4  1  0  0  0  0
 18  9  1  0  0  0  0
 33 17  1  0  0  0  0
 36 32  1  0  0  0  0
 38 37  1  0  0  0  0
 38 39  2  0  0  0  0
  2 40  2  0  0  0  0
  1 41  1  0  0  0  0
  1 42  1  6  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 47 49  1  0  0  0  0
 38 41  1  0  0  0  0
 50 36  1  0  0  0  0
 50 51  1  1  0  0  0
 50 52  1  0  0  0  0
 52 53  1  0  0  0  0
 51 54  1  0  0  0  0
 51 55  2  0  0  0  0
 37 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 53  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  2  0  0  0  0
  8  7  1  6  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  2  0  0  0  0
  7 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 16 15  1  6  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  2  0  0  0  0
 15 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 20 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 24 28  1  0  0  0  0
 29 33  1  0  0  0  0
 29 30  1  0  0  0  0
 32 34  2  0  0  0  0
 31 33  1  0  0  0  0
 31 32  1  0  0  0  0
 30 35  1  0  0  0  0
 31 35  1  6  0  0  0
M  END
>  <Mol_ID> (1,977)
4100

>  <Formula> (1,977)
C35H49N11O9S2

>  <MolWeight> (1,977)
831.96186

>  <Cat> (1,977)
P1011

>  <Name> (1,977)
Eptifibatide Acetate

>  <Form> (1,977)
Acetate

>  <CAS> (1,977)
148031-34-9

$$$$

csChFnd80/03062013462D

 68 70  0  0  0  0  0  0  0  0999 V2000
   10.2409    4.2041    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8285    3.7332    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.4098    3.4471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1654    5.5746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4920    2.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0548    4.7505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6037    4.1284    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.4098    1.9927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8285    6.0118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1721    1.8834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4673    1.3957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8480    3.5061    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5784    5.4650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1127    2.8082    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.9748    4.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2078    6.2220    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.7925    2.3543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4153    4.2209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2023    3.5061    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.9580    5.5746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2078    7.5588    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7330    3.2623    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5068    1.0173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3222    5.1793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4132    4.2209    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.2446    2.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9048    8.1809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3962    2.7829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6081    6.5414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3374    5.5998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0505    1.4463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8625    9.5766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3451    3.7077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5487    7.4662    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.5566    6.3311    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.0930    6.2975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8480    2.1272    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.0673    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0902   10.2913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.2791    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6227    5.0702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.4054    7.6681    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.7085    5.7258    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.2842    9.5934    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0902   11.6704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1862    8.2145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0117    6.4236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7505    4.2209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4277   10.3504    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.1609    9.6525    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.9585    7.5168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3773   11.8216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6973    9.6693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8998   10.3672    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.3886   10.3840    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.6215   12.5363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6553    8.2400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.4054   11.8384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6582    9.6861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5796   13.9743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8660   11.8807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6328   12.5531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7903   14.6468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0180   12.5954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0516   13.9743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2203   14.7394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4646   14.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5745   14.8740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  6  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6  9  1  0  0  0  0
  7 12  1  6  0  0  0
  7 13  1  0  0  0  0
 14 10  1  6  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 15 20  2  0  0  0  0
 16 21  1  0  0  0  0
 17 22  1  0  0  0  0
 17 23  2  0  0  0  0
 18 24  1  0  0  0  0
 19 25  1  1  0  0  0
 19 26  1  0  0  0  0
 21 27  1  0  0  0  0
 22 28  1  0  0  0  0
 24 29  1  0  0  0  0
 25 30  1  0  0  0  0
 26 31  1  0  0  0  0
 27 32  1  0  0  0  0
 28 33  1  0  0  0  0
 29 34  1  0  0  0  0
 30 35  1  0  0  0  0
 30 36  2  0  0  0  0
 31 37  1  0  0  0  0
 31 38  2  0  0  0  0
 32 39  1  0  0  0  0
 33 40  1  0  0  0  0
 33 41  2  0  0  0  0
 35 42  1  1  0  0  0
 35 43  1  0  0  0  0
 39 44  1  0  0  0  0
 39 45  2  0  0  0  0
 42 46  1  0  0  0  0
 43 47  1  0  0  0  0
 43 48  1  1  0  0  0
 49 44  1  6  0  0  0
 46 50  1  0  0  0  0
 46 51  2  0  0  0  0
 49 52  1  0  0  0  0
 49 53  1  0  0  0  0
 50 54  1  1  0  0  0
 50 55  1  0  0  0  0
 52 56  1  0  0  0  0
 53 57  2  0  0  0  0
 53 54  1  0  0  0  0
 55 58  1  0  0  0  0
 55 59  1  6  0  0  0
 56 60  2  0  0  0  0
 56 61  1  0  0  0  0
 58 62  1  0  0  0  0
 60 63  1  0  0  0  0
 61 64  2  0  0  0  0
 63 65  2  0  0  0  0
 64 65  1  0  0  0  0
 65 66  1  0  0  0  0
 66 67  1  0  0  0  0
 67 68  1  0  0  0  0
M  END
>  <Mol_ID> (1,978)
4102

>  <Formula> (1,978)
C43H67N11O12S2

>  <MolWeight> (1,978)
994.18858

>  <Cat> (1,978)
P1025

>  <Name> (1,978)
Atosiban Acetate

>  <Form> (1,978)
Acetate

>  <CAS> (1,978)
90779-69-4

>  <URL> (1,978)
http://www.selleckchem.com/peptide/atosiban-acetate.html

$$$$

csChFnd80/03062013462D

 87 92  0  0  0  0  0  0  0  0999 V2000
   10.6480   18.0971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7984   18.9187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6480   16.6948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5195   18.9187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3384   20.2552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1677   18.6122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4541   15.9937    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.9800   20.2552    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3134   21.2852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1099   19.6529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2489   16.6948    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4541   14.5917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6934   20.9895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0219   15.9937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6480   13.9015    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2489   13.9015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8389   16.6948    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0219   14.6244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8860   14.5917    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8389   18.0971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6558   15.9937    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1019   13.9015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8860   15.9937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0219   18.7982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4288   16.6948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1019   12.5211    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.3287   14.5917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1019   16.6948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1754   20.1675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3038   18.2505    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2239   15.9937    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4288   18.0971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3287   11.8092    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5449   20.4963    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2457   19.3132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9312   16.5745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0704   14.6244    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5011   12.5211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3287   10.4399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   15.5448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6682   14.3507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7280   11.8092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5011    9.7388    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1019    9.7388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0878   13.0687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7280   10.4399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9441   12.5211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5011    8.3365    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.9441    9.7388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1272   11.8092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3287    7.6354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7280    7.6354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1272   10.4399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3287    6.2661    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1350    8.3365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7280    6.2661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3540    9.7388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1019    5.5650    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.9441    5.5650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5011    5.5650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8860    6.2661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1019    4.1626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6811    5.5650    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8860    7.6354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8860    3.4727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4541    6.2661    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.8860    2.0704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6811    4.1626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4541    7.6354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2489    5.5650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2489    8.3365    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6153    8.3365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2489    4.1626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0957    9.7388    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9565    7.7887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0219    3.4727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6935   10.0127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1253   10.6480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0581    8.8184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0219    2.0704    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4399   10.2535    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7857   11.9844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8719    1.3693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4369   11.1300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6558    2.0704    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8719    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1300   12.5211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5  8  1  0  0  0  0
  6 10  2  0  0  0  0
  7 11  1  1  0  0  0
  7 12  1  0  0  0  0
  9 13  2  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  2  0  0  0  0
 14 17  1  0  0  0  0
 14 18  2  0  0  0  0
 19 15  1  1  0  0  0
 17 20  1  0  0  0  0
 17 21  1  1  0  0  0
 19 22  1  0  0  0  0
 19 23  1  0  0  0  0
 20 24  1  0  0  0  0
 21 25  1  0  0  0  0
 22 26  1  0  0  0  0
 22 27  2  0  0  0  0
 23 28  1  0  0  0  0
 24 29  2  0  0  0  0
 24 30  1  0  0  0  0
 25 31  1  0  0  0  0
 25 32  2  0  0  0  0
 33 26  1  1  0  0  0
 29 34  1  0  0  0  0
 30 35  1  0  0  0  0
 31 36  1  0  0  0  0
 31 37  1  1  0  0  0
 33 38  1  0  0  0  0
 33 39  1  0  0  0  0
 34 35  2  0  0  0  0
 36 40  1  0  0  0  0
 37 41  1  0  0  0  0
 38 42  1  0  0  0  0
 39 43  1  0  0  0  0
 39 44  2  0  0  0  0
 40 41  1  0  0  0  0
 41 45  2  0  0  0  0
 42 46  1  0  0  0  0
 42 47  2  0  0  0  0
 48 43  1  6  0  0  0
 46 49  2  0  0  0  0
 47 50  1  0  0  0  0
 48 51  1  0  0  0  0
 48 52  1  0  0  0  0
 49 53  1  0  0  0  0
 50 53  2  0  0  0  0
 51 54  1  0  0  0  0
 51 55  2  0  0  0  0
 52 56  1  0  0  0  0
 53 57  1  0  0  0  0
 58 54  1  1  0  0  0
 56 59  1  0  0  0  0
 56 60  1  0  0  0  0
 58 61  1  0  0  0  0
 58 62  1  0  0  0  0
 61 63  1  0  0  0  0
 61 64  2  0  0  0  0
 62 65  1  0  0  0  0
 66 63  1  1  0  0  0
 65 67  1  0  0  0  0
 65 68  1  0  0  0  0
 66 69  1  0  0  0  0
 66 70  1  0  0  0  0
 69 71  1  0  0  0  0
 69 72  2  0  0  0  0
 70 73  1  0  0  0  0
 74 71  1  1  0  0  0
 71 75  1  0  0  0  0
 73 76  1  0  0  0  0
 74 77  1  0  0  0  0
 74 78  1  0  0  0  0
 75 79  1  0  0  0  0
 76 80  1  0  0  0  0
 77 79  1  0  0  0  0
 78 81  1  0  0  0  0
 78 82  2  0  0  0  0
 80 83  1  0  0  0  0
 81 84  1  0  0  0  0
 83 85  1  0  0  0  0
 83 86  2  0  0  0  0
 84 87  1  0  0  0  0
M  END
>  <Mol_ID> (1,979)
4106

>  <Formula> (1,979)
C59H84N16O12

>  <MolWeight> (1,979)
1209.39826

>  <Cat> (1,979)
P1013

>  <Name> (1,979)
Leuprorelin Acetate

>  <Target> (1,979)
5-alpha Reductase

>  <CAS> (1,979)
53714-56-0

>  <URL> (1,979)
http://selleckchem.com/products/leuprorelin-acetate.html

$$$$

csChFnd80/03062013462D

 89 93  0  0  0  0  0  0  0  0999 V2000
    5.2302    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8675    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6551    8.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.6551    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4426    9.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8675    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8675   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7349   11.3229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1675   12.6544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5675   12.6544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0001   11.3229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2302    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4426    4.9000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.6551    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4426    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8675    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0178    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8714    6.2923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5020    6.5834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8020    5.3710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7388    4.3306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4326    5.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.7484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    2.7080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3062    2.9991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8675    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8675    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.0800    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6551    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0800    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0800    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7173    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5048    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.5048    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2924    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2924    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9297    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1421    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3546    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3546    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1421    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9297    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5670    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7173    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9297    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7173    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.1421    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3546    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1421    9.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.1421   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9297    8.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.9297   11.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5670    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5670   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7794    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1421   13.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3546   12.6000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.5670   13.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3546   11.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.5670   14.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3546   16.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.1421   17.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1421   18.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.9297   16.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.1421   14.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3546   15.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9258   11.2077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2952   10.9166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0584   13.1694    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.3495   14.5388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7794   12.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.6810   14.9715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.9952   12.1290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7219   16.8811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0742   17.2434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3595   15.5288    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.0641   16.2535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.4365   18.5957    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0178    9.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2302    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7388    8.5306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8020    9.5710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5020   10.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8714   10.4923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4097    9.4246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3928    4.4748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6052    5.1748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8176    4.4748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6052    6.5748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
 15  4  1  0  0  0  0
 29 14  1  0  0  0  0
 35 28  1  0  0  0  0
 46 34  1  0  0  0  0
 51 45  1  0  0  0  0
 59 50  1  0  0  0  0
 71 58  1  0  0  0  0
 76 70  1  0  0  0  0
 78 75  1  0  0  0  0
 79  1  1  1  0  0  0
  1 80  2  0  0  0  0
 79 81  1  0  0  0  0
 81 82  1  0  0  0  0
 82 83  1  0  0  0  0
 83 84  1  0  0  0  0
 84 79  1  0  0  0  0
 82 85  2  0  0  0  0
  3  2  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  1  0  0  0
  4  6  2  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  7 11  2  0  0  0  0
 13 12  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  6  0  0  0
 14 16  2  0  0  0  0
 12 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 17 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 21 25  1  0  0  0  0
 28 30  2  0  0  0  0
 27 29  1  6  0  0  0
 27 28  1  0  0  0  0
 27 26  1  0  0  0  0
 26 31  1  0  0  0  0
 33 32  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  6  0  0  0
 34 36  2  0  0  0  0
 32 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 37 42  1  0  0  0  0
 40 43  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 45 47  2  0  0  0  0
 50 52  2  0  0  0  0
 49 51  1  6  0  0  0
 49 50  1  0  0  0  0
 49 48  1  0  0  0  0
 48 53  1  0  0  0  0
 53 54  1  0  0  0  0
 53 55  1  0  0  0  0
 58 60  2  0  0  0  0
 57 59  1  1  0  0  0
 57 58  1  0  0  0  0
 57 56  1  0  0  0  0
 61 66  1  0  0  0  0
 61 62  1  0  0  0  0
 62 63  2  0  0  0  0
 62 64  1  0  0  0  0
 56 65  1  0  0  0  0
 65 66  1  0  0  0  0
 67 71  1  0  0  0  0
 67 68  1  0  0  0  0
 70 72  2  0  0  0  0
 69 71  1  0  0  0  0
 69 70  1  6  0  0  0
 68 73  1  0  0  0  0
 69 73  1  0  0  0  0
 74 75  1  0  0  0  0
 74 76  1  0  0  0  0
 75 77  2  0  0  0  0
 86 87  1  0  0  0  0
 87 88  1  0  0  0  0
 87 89  2  0  0  0  0
M  END
>  <Mol_ID> (1,980)
4108

>  <Formula> (1,980)
C57H79N17O15

>  <MolWeight> (1,980)
1242.34206

>  <Cat> (1,980)
P1026

>  <Name> (1,980)
Gonadorelin Acetate

>  <Target> (1,980)
5-alpha Reductase

>  <CAS> (1,980)
71447-49-9

>  <URL> (1,980)
http://selleckchem.com/products/gonadorelin-acetate.html

$$$$

csChFnd80/03062013462D

 79 81  0  0  0  0  0  0  0  0999 V2000
   20.6114    7.1567    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.7394    6.3377    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.6114    8.5567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4823    6.3369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0706    6.7712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3095    5.0099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    9.2567    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.8238    9.2567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.9138    5.0099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0606    5.7812    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.4330    8.1235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990   10.6567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    8.5567    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.6982    4.4289    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.6114   11.3567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    9.2567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3460    4.0666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6882    3.4390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8951   10.7860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7590   12.7538    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    8.5567    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.9741   10.6567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.9814    2.7121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3258    2.0867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.0405    3.8013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.8348   11.8298    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.1328   13.0457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    9.2567    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    7.1567    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.6303    2.3452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9721    1.7213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    8.5567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    6.4567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    6.4567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2664    0.9897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6061    0.3657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    9.2567    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3368    7.1567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    5.0567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2562    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244   10.6567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    8.5567    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368   11.3567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    9.2567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368   12.7667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5604   10.6503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    8.5567    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6995   10.6567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5638   13.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7964   11.3639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    9.2567    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.1567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7824   12.7715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.5567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.4567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.4567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0123   13.4816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.2567    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622    7.1567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.5567    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   10.6567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.2567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   11.3567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.5567    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249   10.6567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   12.7567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.1567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.2567    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   13.4567    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.4567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   14.8567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.1567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.0567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870   15.5567    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   15.5567    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7347    0.8344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5223    0.1344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9472    0.1344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7347    2.2344    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  5  1  6  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6  9  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  1  0  0  0
 14 10  1  6  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  2  0  0  0  0
 15 20  1  0  0  0  0
 16 21  1  0  0  0  0
 16 22  2  0  0  0  0
 17 23  1  0  0  0  0
 18 24  1  0  0  0  0
 18 25  2  0  0  0  0
 19 26  1  0  0  0  0
 20 27  2  0  0  0  0
 21 28  1  6  0  0  0
 21 29  1  0  0  0  0
 23 30  1  0  0  0  0
 23 31  2  0  0  0  0
 26 27  1  0  0  0  0
 28 32  1  0  0  0  0
 29 33  1  0  0  0  0
 29 34  1  1  0  0  0
 30 35  2  0  0  0  0
 31 36  1  0  0  0  0
 32 37  1  0  0  0  0
 32 38  2  0  0  0  0
 33 39  1  0  0  0  0
 35 40  1  0  0  0  0
 36 40  2  0  0  0  0
 37 41  1  0  0  0  0
 37 42  1  1  0  0  0
 41 43  1  0  0  0  0
 42 44  1  0  0  0  0
 43 45  2  0  0  0  0
 43 46  1  0  0  0  0
 44 47  1  0  0  0  0
 44 48  2  0  0  0  0
 45 49  1  0  0  0  0
 46 50  2  0  0  0  0
 47 51  1  6  0  0  0
 47 52  1  0  0  0  0
 49 53  2  0  0  0  0
 50 53  1  0  0  0  0
 51 54  1  0  0  0  0
 52 55  1  0  0  0  0
 52 56  1  0  0  0  0
 53 57  1  0  0  0  0
 54 58  1  0  0  0  0
 54 59  2  0  0  0  0
 58 60  1  1  0  0  0
 58 61  1  0  0  0  0
 60 62  1  0  0  0  0
 61 63  1  0  0  0  0
 62 64  1  0  0  0  0
 62 65  2  0  0  0  0
 63 66  1  0  0  0  0
 64 67  1  0  0  0  0
 64 68  1  6  0  0  0
 66 69  1  0  0  0  0
 67 70  1  0  0  0  0
 69 71  1  0  0  0  0
 70 72  1  0  0  0  0
 70 73  2  0  0  0  0
 71 74  1  0  0  0  0
 71 75  2  0  0  0  0
 76 77  1  0  0  0  0
 76 78  1  0  0  0  0
 76 79  2  0  0  0  0
M  END
>  <Mol_ID> (1,981)
4111

>  <Formula> (1,981)
C52H75N13O14

>  <MolWeight> (1,981)
1106.2306

>  <Cat> (1,981)
P1085

>  <Name> (1,981)
Angiotensin II human Acetate

>  <Target> (1,981)
Gq

>  <CAS> (1,981)
68521-88-0

>  <URL> (1,981)
http://selleckchem.com/products/.html

$$$$

csChFnd80/03062013462D

 78 80  0  0  0  0  0  0  0  0999 V2000
   11.1684    6.2842    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8609    5.4812    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.3931    5.6153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1374    7.5707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5125    6.2018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1818    6.5415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5666    6.3460    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.4447    4.2253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6860    7.7767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3185    5.4710    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4613    7.7253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5461    7.7355    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.7711    5.6665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0938    6.1505    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.7401    8.4251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7916    4.2564    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8997    5.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0731    7.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7401    9.8149    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.9546    7.7562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9546    3.6183    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6644    6.1093    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9204    4.0298    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8481    8.1988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9446   10.5353    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.5254   10.5251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9546    2.2183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4601    5.3991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8068    9.5986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1693    9.8562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3419    9.8044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1693    1.5185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2147    6.0782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5821   10.2884    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.3633   10.5662    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.1798    8.4562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1272   10.5044    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3519    8.4044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3738    2.2183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.3680    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1940    7.4577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5614   11.6779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5985    9.8767    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.3532   11.9764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3738    3.6183    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.5885    1.5185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7556   12.4086    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3262   12.3675    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.5985    8.4869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1280   12.6558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5885    4.3183    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.8237    7.8074    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.3943    7.7972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1180   14.0558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7926    3.6183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5985    5.7078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0177    8.4869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8237    6.4180    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.9033   14.7350    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.3222   14.7660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.0072    4.3078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3840    6.4283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.0177    9.8869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2218    3.5976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0177    5.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2322   10.5971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8030   10.5869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4466    4.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2322    6.3972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2218   12.0176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8030   11.9971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4466    5.6771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0072   12.7071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6612    6.3767    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6563    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8688    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0770    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8688    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6  9  1  0  0  0  0
  7 12  1  1  0  0  0
  7 13  1  0  0  0  0
 14 10  1  1  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 15 20  2  0  0  0  0
 16 21  1  0  0  0  0
 17 22  1  0  0  0  0
 17 23  2  0  0  0  0
 18 24  1  0  0  0  0
 19 25  1  6  0  0  0
 19 26  1  0  0  0  0
 21 27  1  0  0  0  0
 22 28  1  0  0  0  0
 24 29  1  0  0  0  0
 25 30  1  0  0  0  0
 26 31  1  0  0  0  0
 27 32  1  0  0  0  0
 28 33  1  0  0  0  0
 29 34  1  0  0  0  0
 30 35  1  0  0  0  0
 30 36  2  0  0  0  0
 31 37  1  0  0  0  0
 31 38  2  0  0  0  0
 32 39  1  0  0  0  0
 33 40  1  0  0  0  0
 33 41  2  0  0  0  0
 34 42  1  0  0  0  0
 35 43  1  6  0  0  0
 35 44  1  0  0  0  0
 39 45  1  0  0  0  0
 39 46  2  0  0  0  0
 42 47  1  0  0  0  0
 42 48  2  0  0  0  0
 43 49  1  0  0  0  0
 44 50  1  0  0  0  0
 51 45  1  6  0  0  0
 49 52  1  0  0  0  0
 49 53  2  0  0  0  0
 50 54  1  0  0  0  0
 51 55  1  0  0  0  0
 51 56  1  0  0  0  0
 52 57  1  0  0  0  0
 52 58  1  6  0  0  0
 54 59  1  0  0  0  0
 54 60  2  0  0  0  0
 55 61  1  0  0  0  0
 56 62  2  0  0  0  0
 56 58  1  0  0  0  0
 57 63  1  0  0  0  0
 61 64  2  0  0  0  0
 61 65  1  0  0  0  0
 63 66  2  0  0  0  0
 63 67  1  0  0  0  0
 64 68  1  0  0  0  0
 65 69  2  0  0  0  0
 66 70  1  0  0  0  0
 67 71  2  0  0  0  0
 68 72  2  0  0  0  0
 69 72  1  0  0  0  0
 70 73  2  0  0  0  0
 71 73  1  0  0  0  0
 72 74  1  0  0  0  0
 75 76  1  0  0  0  0
 76 77  1  0  0  0  0
 76 78  2  0  0  0  0
M  END
>  <Mol_ID> (1,982)
4113

>  <Formula> (1,982)
C48H68N14O14S2

>  <MolWeight> (1,982)
1129.26892

>  <Cat> (1,982)
P1084

>  <Name> (1,982)
Desmopressin Acetate

>  <Synonyms> (1,982)
DDAVP

>  <Target> (1,982)
V2 receptors

>  <CAS> (1,982)
16679-58-6(free base)

$$$$
S9354 Oxalic acid.cdx
csChFnd80/03062013462D

  6  5  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
M  END
>  <Mol_ID> (1,983)
4128

>  <Formula> (1,983)
C2H2O4

>  <MolWeight> (1,983)
90.03488

>  <Cat> (1,983)
S9354

>  <Name> (1,983)
Oxalic acid

>  <Form> (1,983)
free base

>  <CAS> (1,983)
144-62-7

$$$$
S9364 6-Hydroxycoumarin.cdx
csChFnd80/03062013462D

 12 13  0  0  0  0  0  0  0  0999 V2000
    3.6342    2.1091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6342    0.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4227    2.8110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.8110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4227    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2113    2.1091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0569    2.1091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0569    0.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2113    0.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2684    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 11  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  9 12  2  0  0  0  0
M  END
>  <Mol_ID> (1,984)
4132

>  <Formula> (1,984)
C9H6O3

>  <MolWeight> (1,984)
162.14214

>  <Cat> (1,984)
S9364

>  <Name> (1,984)
6-Hydroxycoumarin

>  <Form> (1,984)
free base

>  <CAS> (1,984)
6093-68-1

$$$$
S9384 Sophocarpine Monohydrate.cdx
csChFnd80/03062013462D

 23 25  0  0  0  0  0  0  0  0999 V2000
    2.4329    2.0759    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6508    2.7692    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2146    2.7692    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4329    0.6931    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6508    4.1553    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8656    2.0759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2146    4.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6508    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2146    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4329    4.8450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8861    4.8656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8656    0.6931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4122    6.2929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8656    6.2929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6269    7.0067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2146    6.9860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4329    3.6098    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6508    1.3211    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2146    1.4068    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6508    5.6205    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4809    2.6481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 19  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 20  1  6  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 21  1  6  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 22  1  1  0  0  0
  6 13  1  0  0  0  0
  7 11  1  0  0  0  0
  8 14  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 17  2  0  0  0  0
M  END
>  <Mol_ID> (1,985)
4140

>  <Formula> (1,985)
C15H24N2O2

>  <MolWeight> (1,985)
264.36326

>  <Cat> (1,985)
S9384

>  <Name> (1,985)
Sophocarpine Monohydrate

>  <Form> (1,985)
free base

>  <CAS> (1,985)
 145572-44-7

$$$$
S9387 Maackiain.cdx
csChFnd80/03062013462D

 23 27  0  0  0  0  0  0  0  0999 V2000
    6.7524    2.5510    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9419    1.4102    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1281    2.3985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9631    3.6654    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6263    1.8367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5014    0.1726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7113    1.1084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9660    3.5323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6242    3.2442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3514    1.1346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8862    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1231    0.9725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3740    3.3508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3543    3.9333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1393    1.8352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9408    2.0969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1331    3.2409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8215    1.3993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3253    1.9680    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8266    3.6472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5757    3.7169    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0421    0.1032    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 22  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 23  1  1  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5  9  2  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 11  1  0  0  0  0
  8 13  2  0  0  0  0
  9 14  1  0  0  0  0
 10 15  2  0  0  0  0
 12 16  2  0  0  0  0
 13 16  1  0  0  0  0
 14 17  2  0  0  0  0
 15 18  1  0  0  0  0
 15 17  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (1,986)
4142

>  <Formula> (1,986)
C16H12O5

>  <MolWeight> (1,986)
284.26348

>  <Cat> (1,986)
S9387

>  <Name> (1,986)
Maackiain

>  <CAS> (1,986)
19908-48-6

$$$$
S9395 N-Benzoyl-(2R,3S)-3-phenylisoserine.cdx
csChFnd80/03062013462D

 21 22  0  0  0  0  0  0  0  0999 V2000
    6.0622    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  6  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  7 13  2  0  0  0  0
  8 14  1  0  0  0  0
  8 15  2  0  0  0  0
 10 16  2  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  2  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 21  2  0  0  0  0
M  END
>  <Mol_ID> (1,987)
4145

>  <Formula> (1,987)
C16H15NO4

>  <MolWeight> (1,987)
285.2946

>  <Cat> (1,987)
S9395

>  <Name> (1,987)
N-Benzoyl-(2R,3S)-3-phenylisoserine

>  <Form> (1,987)
free base

>  <CAS> (1,987)
132201-33-3

$$$$
S9404 Pristimerin.cdx
csChFnd80/03062013462D

 35 39  0  0  0  0  0  0  0  0999 V2000
    7.3258    4.1946    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3258    5.6209    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1048    3.4947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5100    3.5156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3258    2.8789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5100    6.2997    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1048    6.3207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3258    7.0207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8944    4.1946    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1048    2.0947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7204    4.2156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7204    5.6209    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5100    7.6734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8944    5.6209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6471    3.4947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8944    1.3737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9254    6.2997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6834    8.3732    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6471    2.0947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4262    4.1946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9098    7.6839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4103    9.5817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8005    9.7403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4262    1.3737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2052    3.4947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8673    9.6351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7471   10.8020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2052    2.0947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4262    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0210    4.1788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.5904   10.7907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5100    4.6998    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6820    4.8946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9329    4.9209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  1  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  6  0  0  0
  3  9  1  0  0  0  0
  3 10  2  0  0  0  0
  4 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 33  1  1  0  0  0
  7 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 14  1  0  0  0  0
 10 16  1  0  0  0  0
 11 12  1  0  0  0  0
 12 17  1  0  0  0  0
 13 18  1  0  0  0  0
 15 19  1  0  0  0  0
 15 20  2  0  0  0  0
 16 19  2  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  6  0  0  0
 18 23  1  1  0  0  0
 18 21  1  0  0  0  0
 19 24  1  0  0  0  0
 20 25  1  0  0  0  0
 22 26  1  0  0  0  0
 22 27  2  0  0  0  0
 24 28  2  0  0  0  0
 24 29  1  0  0  0  0
 25 30  2  0  0  0  0
 25 28  1  0  0  0  0
 26 31  1  0  0  0  0
 28 32  1  0  0  0  0
  9 34  1  1  0  0  0
 12 35  1  1  0  0  0
M  END
>  <Mol_ID> (1,988)
4153

>  <Formula> (1,988)
C30H40O4

>  <MolWeight> (1,988)
464.6362

>  <Cat> (1,988)
S9404

>  <Name> (1,988)
Pristimerin

>  <Form> (1,988)
free base

>  <CAS> (1,988)
1258-84-0

$$$$
S9406 Sauchinone.cdx
csChFnd80/03062013462D

 29 34  0  0  0  0  0  0  0  0999 V2000
    8.3135    6.2791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5221    5.5813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4440    4.1781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2375    3.4814    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0096    4.1903    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0096    5.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2375    2.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0181    1.3973    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8023    2.0992    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8023    3.5079    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5884    4.2087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5884    5.6155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8116    6.3217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3730    3.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1718    4.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1718    5.5805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3682    6.2713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8306    3.7373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8147    6.0020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4185    6.8339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1195    7.6871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7584    7.9090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6712    3.4696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5887    2.8072    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5908    1.3998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4347    2.7902    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0181    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7975    4.8901    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13  6  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 16  1  0  0  0  0
  6 21  1  6  0  0  0
  1 22  1  0  0  0  0
 22 23  1  0  0  0  0
 21 23  1  0  0  0  0
  3 24  2  0  0  0  0
 10 25  1  6  0  0  0
  9 26  1  6  0  0  0
  4 27  1  1  0  0  0
  8 28  1  1  0  0  0
  5 29  1  6  0  0  0
M  END
>  <Mol_ID> (1,989)
4155

>  <Formula> (1,989)
C20H20O6

>  <MolWeight> (1,989)
356.3692

>  <Cat> (1,989)
S9406

>  <Name> (1,989)
Sauchinone

>  <CAS> (1,989)
177931-17-8

$$$$
S9411 Liensinine.cdx
csChFnd80/03062013462D

 45 50  0  0  0  0  0  0  0  0999 V2000
    1.2124    7.6943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4292    8.3968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.2971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4236    5.5963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2104    6.2967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4292    9.7968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2646    9.8214    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4738   10.5196    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4738   11.9114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745   12.6038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0549   11.8996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8406   12.6007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6417   11.9084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6417   10.4968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8629    9.7917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0799   10.4944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6990    9.8123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4335   12.6060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2255   11.9086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2646    8.4189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4760    7.7195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4760    6.3190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6880    5.6193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9001    6.3191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9001    7.7190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6881    8.4188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1127    5.6190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8484    5.5979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8484    4.1997    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6367    3.5001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6367    2.0995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8494    1.3993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.0995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2743    1.3996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4869    2.0997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4869    3.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2744    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0617    3.4998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    4.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6991    4.1998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9113    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6992    1.3998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6992    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.3943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
  8 17  1  0  0  0  0
 12 17  2  0  0  0  0
  9 18  1  0  0  0  0
 19 20  1  0  0  0  0
 14 19  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 22 27  2  0  0  0  0
 25 28  1  0  0  0  0
 21 22  1  0  0  0  0
  8 21  1  6  0  0  0
  7 15  1  0  0  0  0
  2  7  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 30 39  1  0  0  0  0
 34 39  2  0  0  0  0
 31 40  1  0  0  0  0
 41 42  1  0  0  0  0
 37 41  1  0  0  0  0
 43 44  1  0  0  0  0
 36 43  1  0  0  0  0
 30 29  1  6  0  0  0
  4 29  1  0  0  0  0
  1 45  1  0  0  0  0
M  END
>  <Mol_ID> (1,990)
4160

>  <Formula> (1,990)
C37H42N2O6

>  <MolWeight> (1,990)
610.73918

>  <Cat> (1,990)
S9411

>  <Name> (1,990)
Liensinine

>  <Form> (1,990)
free base

>  <CAS> (1,990)
2586-96-1

$$$$
S9412 Flavokawain B.cdx
csChFnd80/03062013462D

 21 22  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  2  0  0  0  0
  7 11  1  0  0  0  0
  9 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
  6 21  1  0  0  0  0
M  END
>  <Mol_ID> (1,991)
4161

>  <Formula> (1,991)
C17H16O4

>  <MolWeight> (1,991)
284.30654

>  <Cat> (1,991)
S9412

>  <Name> (1,991)
Flavokawain B

>  <Form> (1,991)
free base

>  <CAS> (1,991)
1775-97-9

$$$$
S9414 Cyasterone.cdx
csChFnd80/03062013462D

 40 44  0  0  0  0  0  0  0  0999 V2000
    7.3112    4.1997    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1113    3.5009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3112    5.5776    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6034    3.8042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3112    2.8877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8982    4.1997    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1113    2.0965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6231    6.0456    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1113    6.2961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3112    6.9949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4670    4.9116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6786    3.5009    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8982    5.5776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8982    1.3779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0056    7.3708    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6786    2.0965    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4524    4.1997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6786    4.8985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8982    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3438    7.6939    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5881    7.9046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5506    8.6102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4524    1.3779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2196    3.5009    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.2998    6.6192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2196    2.0965    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0197    4.1797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6580    6.9224    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    1.4307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9171    6.3884    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.7632    8.2805    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.8995    7.3507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2402    4.9840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2007    8.5639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7086    9.1837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3366    7.2058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8982    2.9930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6589    0.5539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0231    6.0456    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3246    9.0299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  6  0  0  0
  2  6  1  0  0  0  0
  2  7  2  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  1  0  0  0
  4 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 37  1  6  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 11  1  0  0  0  0
  9 13  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  1  0  0  0
 14 19  2  0  0  0  0
 14 16  1  0  0  0  0
 15 20  1  0  0  0  0
 15 21  1  6  0  0  0
 15 22  1  1  0  0  0
 16 23  1  0  0  0  0
 16 38  1  1  0  0  0
 17 24  1  0  0  0  0
 20 25  1  0  0  0  0
 23 26  1  0  0  0  0
 24 27  1  1  0  0  0
 24 26  1  0  0  0  0
 28 25  1  6  0  0  0
 26 29  1  1  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 33  1  1  0  0  0
 31 34  1  0  0  0  0
 31 35  1  1  0  0  0
 32 36  2  0  0  0  0
 32 34  1  0  0  0  0
  8 39  1  6  0  0  0
 20 40  1  6  0  0  0
M  END
>  <Mol_ID> (1,992)
4163

>  <Formula> (1,992)
C29H44O8

>  <MolWeight> (1,992)
520.65486

>  <Cat> (1,992)
S9414

>  <Name> (1,992)
Cyasterone

>  <Form> (1,992)
free base

>  <CAS> (1,992)
17086-76-9

$$$$
S9416 Triptonide.cdx
csChFnd80/03062013462D

 27 33  0  0  0  0  0  0  0  0999 V2000
    3.4990    1.6983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1229    2.3814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9175    4.4920    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1224    3.7782    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1511    6.5738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9267    5.8883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3557    5.8599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3321    4.4655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7398    4.4247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7634    5.8194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5676    6.5447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5894    7.9456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1083    5.1795    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9055    3.0924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5003    0.2973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2896    2.3919    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2896    3.7929    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0764    3.0924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990    4.5003    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7027    3.7957    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7112    5.1906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9057    1.6898    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7044    2.3816    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7061    0.9956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2920    1.4010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2849    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 11  7  1  0  0  0  0
  8  9  1  0  0  0  0
 17 19  1  0  0  0  0
 11 12  2  0  0  0  0
 16  1  1  0  0  0  0
  4 13  1  1  0  0  0
  1 23  1  0  0  0  0
  3 14  1  6  0  0  0
 20 23  1  0  0  0  0
  1 15  2  0  0  0  0
 17 16  1  0  0  0  0
 17 18  1  1  0  0  0
 16 18  1  1  0  0  0
  3  6  1  0  0  0  0
  4  8  1  0  0  0  0
  7  5  1  0  0  0  0
 20 19  1  0  0  0  0
 20 21  1  6  0  0  0
 19 21  1  6  0  0  0
  5  6  1  0  0  0  0
  7  8  2  0  0  0  0
 23 22  1  0  0  0  0
 23 24  1  6  0  0  0
 22 24  1  6  0  0  0
 20  3  1  0  0  0  0
 22  2  1  0  0  0  0
  2  4  1  0  0  0  0
  3  4  1  0  0  0  0
 16 25  1  0  0  0  0
  9 10  1  0  0  0  0
 25 26  1  0  0  0  0
 10 11  1  0  0  0  0
 25 27  1  0  0  0  0
M  END
>  <Mol_ID> (1,993)
4164

>  <Formula> (1,993)
C20H22O6

>  <MolWeight> (1,993)
358.38508

>  <Cat> (1,993)
S9416

>  <Name> (1,993)
Triptonide

>  <Form> (1,993)
free base

>  <CAS> (1,993)
38647-11-9

$$$$
S9421 Demethylnobiletin.cdx
csChFnd80/03062013462D

 28 30  0  0  0  0  0  0  0  0999 V2000
    4.8400    2.0948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8400    3.5035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6299    1.3905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0680    4.2077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0680    1.3905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6299    4.2077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2600    3.5035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4199    2.0948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4199    3.5035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2600    2.0948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4879    4.2077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6979    3.5215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9260    4.2077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0680    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9260    5.6344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4879    5.6164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6979    6.3027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6299    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6299    5.5983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2100    1.3905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2100    4.2077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1360    3.5035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1360    6.3207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8219    6.2845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3460    4.2077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3460    5.6164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  5  1  1  0  0  0  0
  4  2  1  0  0  0  0
  6  2  1  0  0  0  0
  8  3  2  0  0  0  0
 18  3  1  0  0  0  0
  7  4  1  0  0  0  0
 10  5  1  0  0  0  0
 14  5  2  0  0  0  0
 19  6  1  0  0  0  0
  9  6  2  0  0  0  0
 11  7  1  0  0  0  0
  7 10  2  0  0  0  0
  9  8  1  0  0  0  0
 20  8  1  0  0  0  0
 21  9  1  0  0  0  0
 12 11  1  0  0  0  0
 16 11  2  0  0  0  0
 13 12  2  0  0  0  0
 22 13  1  0  0  0  0
 13 15  1  0  0  0  0
 15 17  2  0  0  0  0
 23 15  1  0  0  0  0
 17 16  1  0  0  0  0
 24 19  1  0  0  0  0
 25 20  1  0  0  0  0
 26 21  1  0  0  0  0
 27 22  1  0  0  0  0
 28 23  1  0  0  0  0
M  END
>  <Mol_ID> (1,994)
4168

>  <Formula> (1,994)
C20H20O8

>  <MolWeight> (1,994)
388.368

>  <Cat> (1,994)
S9421

>  <Name> (1,994)
Demethylnobiletin

>  <Form> (1,994)
free base

>  <CAS> (1,994)
2174-59-6

$$$$
S9422 Diosbulbin B.cdx
csChFnd80/03062013462D

 30 35  0  0  0  0  0  0  0  0999 V2000
    5.9167    1.2507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5994    2.4327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7752    3.5221    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5629    4.2224    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3503    3.5225    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3503    2.1224    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5627    1.4223    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0997    2.4357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9255    3.5227    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1380    4.2225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1376    1.4226    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7821    1.2535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8157    4.4590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8541    5.5917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2465    5.7379    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7751    2.1222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9253    2.1226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9967    2.5194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1586    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0807    5.9323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6302    8.4661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3390    7.0966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9466    6.9504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3772    8.2294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4177    9.1660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1157    0.0956    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3501    0.7224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5831    0.0952    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.5731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6939    5.1454    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  1  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
  8 12  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
 14 15  1  0  0  0  0
 13 15  1  0  0  0  0
  3 13  1  1  0  0  0
  4 14  1  0  0  0  0
  3 16  1  0  0  0  0
  7 16  1  0  0  0  0
 11 17  1  0  0  0  0
  9 17  1  0  0  0  0
  2 18  2  0  0  0  0
 12 19  2  0  0  0  0
  4 20  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 21 25  1  0  0  0  0
 15 23  1  6  0  0  0
  7 26  1  1  0  0  0
  6 27  1  1  0  0  0
 11 28  1  1  0  0  0
  9 29  1  1  0  0  0
  5 30  1  6  0  0  0
M  END
>  <Mol_ID> (1,995)
4169

>  <Formula> (1,995)
C19H20O6

>  <MolWeight> (1,995)
344.3585

>  <Cat> (1,995)
S9422

>  <Name> (1,995)
Diosbulbin B

>  <Form> (1,995)
free base

>  <CAS> (1,995)
20086-06-0

$$$$
S9423 Narcissoside.cdx
csChFnd80/03062013462D

 44 48  0  0  0  0  0  0  0  0999 V2000
    9.6811    3.7025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1599    2.3956    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.0306    1.2946    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.4221    1.4981    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.9390    2.8124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.0652    3.9080    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.5795    5.2126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9645    5.4173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4795    6.7147    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.8628    6.9139    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.3788    8.2043    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5184    9.3039    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.1353    9.1046    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.6125    7.8054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0278   10.6128    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2846    0.4043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5882    2.1001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5018    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3255    3.0250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7317    5.8202    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7646    8.4212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2608   10.2101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2232    4.6508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2211    3.2580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4366    2.5632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4335    5.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6429    4.6570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6480    3.2552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8463    2.5673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8502    5.3564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6896    5.3544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6860    6.7579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4731    7.4517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2637    6.7565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0632    4.6536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0644    3.2552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4775    4.6576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2623    5.3551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8519    1.1714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.3591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9110    7.4635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4300    1.1718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4596    8.8595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0993    9.2277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
 13 22  1  1  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
 23 24  2  0  0  0  0
  1  2  1  0  0  0  0
 24 25  1  0  0  0  0
 25 28  2  0  0  0  0
  9 14  1  0  0  0  0
 27 26  2  0  0  0  0
 26 23  1  0  0  0  0
 27 28  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 27 30  1  0  0  0  0
 28 29  1  0  0  0  0
 29 36  1  0  0  0  0
 35 30  1  0  0  0  0
  6  7  1  6  0  0  0
 12 15  1  6  0  0  0
  3  4  1  0  0  0  0
  4 16  1  6  0  0  0
 38 34  2  0  0  0  0
 37 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 35 36  2  0  0  0  0
  7  8  1  0  0  0  0
  2 17  1  6  0  0  0
  3 18  1  1  0  0  0
 35 38  1  0  0  0  0
 37 38  1  0  0  0  0
  9  8  1  6  0  0  0
 29 39  2  0  0  0  0
  5 19  1  1  0  0  0
 23 40  1  0  0  0  0
  9 10  1  0  0  0  0
 32 41  1  0  0  0  0
 10 20  1  1  0  0  0
 25 42  1  0  0  0  0
  4  5  1  0  0  0  0
 33 43  1  0  0  0  0
 36 17  1  0  0  0  0
 11 21  1  1  0  0  0
 43 44  1  0  0  0  0
M  END
>  <Mol_ID> (1,996)
4170

>  <Formula> (1,996)
C28H32O16

>  <MolWeight> (1,996)
624.54408

>  <Cat> (1,996)
S9423

>  <Name> (1,996)
Narcissoside

>  <Form> (1,996)
free base

>  <CAS> (1,996)
604-80-8

$$$$
S9431 Dehydrocorydalin.cdx
csChFnd80/03062013462D

 27 30  0  0  0  0  0  0  0  0999 V2000
    7.2697    4.2181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4705    4.9212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2697    2.8121    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.0490    4.9212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6813    4.2181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4705    6.3126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0490    2.1091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4705    2.1091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8431    4.2181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0490    6.3126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9020    4.9212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6813    2.8121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6813    7.0157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8431    2.8121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    4.9212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9020    6.2978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6669    8.3826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    2.1091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4266    4.2181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1225    6.9912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4561    9.0709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4266    2.8121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    0.7029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1225    8.3826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1913    2.1091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4266    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  2  0  0  0  0
  7 14  1  0  0  0  0
  8 12  1  0  0  0  0
  9 15  2  0  0  0  0
  9 14  1  0  0  0  0
 11 16  2  0  0  0  0
 13 17  1  0  0  0  0
 13 16  1  0  0  0  0
 14 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 23  1  0  0  0  0
 19 22  2  0  0  0  0
 20 24  1  0  0  0  0
 22 25  1  0  0  0  0
 23 26  1  0  0  0  0
 25 27  1  0  0  0  0
M  END
>  <Mol_ID> (1,997)
4177

>  <Formula> (1,997)
C22H24NO4+

>  <MolWeight> (1,997)
366.43026

>  <Cat> (1,997)
S9431

>  <Name> (1,997)
Dehydrocorydalin

>  <Form> (1,997)
free base

>  <CAS> (1,997)
30045-16-0

$$$$
S9434 8-Gingerol.cdx
csChFnd80/03062013462D

 23 23  0  0  0  0  0  0  0  0999 V2000
    3.6508    4.2165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6508    2.8063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4340    4.9190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8642    4.9171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4284    2.1006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2141    4.2147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0775    4.2166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2116    2.8031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4284    0.7001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2894    4.9162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6410    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5020    4.2161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2894    6.3159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7143    4.9160    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9267    4.2160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1391    4.9160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3514    4.2160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5638    4.9160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7762    4.2160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9886    4.9160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2009    4.2160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7143    6.3160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6  8  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 15 23  1  1  0  0  0
M  END
>  <Mol_ID> (1,998)
4179

>  <Formula> (1,998)
C19H30O4

>  <MolWeight> (1,998)
322.4391

>  <Cat> (1,998)
S9434

>  <Name> (1,998)
Gingerol

>  <Form> (1,998)
free base

>  <CAS> (1,998)
23513-08-8

$$$$

csChFnd80/03062013462D

 11 10  0  0  0  0  0  0  0  0999 V2000
    4.6845    1.6176    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    5.6744    0.6276    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6945    0.6276    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6945    2.6075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6744    2.6075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0267    0.9899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3422    0.9899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0167    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3690    0.3623    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.3623    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <Mol_ID> (1,999)
4201

>  <Formula> (1,999)
C4H11Cl2N2O2P

>  <MolWeight> (1,999)
221.022101

>  <Cat> (1,999)
S5840

>  <Name> (1,999)
Palifosfamide

>  <Synonyms> (1,999)
ZIO-201, Isophosphamide mustard

>  <Target> (1,999)
DNA alkylator

>  <Form> (1,999)
Free Base

>  <CAS> (1,999)
31645-39-3

>  <URL> (1,999)
http://www.selleckchem.com/products/palifosfamide.html

$$$$

csChFnd80/03062013462D

 16 16  0  0  0  0  0  0  0  0999 V2000
    2.4394    2.0719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4394    0.7074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6448    2.7679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2289    2.7709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6648    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2251    0.0063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8613    2.0655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0174    2.0714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8621    0.6913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0791    2.7686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2918    2.0685    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5042    2.7684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7167    2.0684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5042    4.1684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9291    2.7684    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7  9  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
M  END
>  <Mol_ID> (2,000)
4202

>  <Formula> (2,000)
C11H14ClNO3

>  <MolWeight> (2,000)
243.68676

>  <Cat> (2,000)
S5841

>  <Name> (2,000)
DKM 2-93

>  <Synonyms> (2,000)
N/A

>  <Target> (2,000)
E1 Activating

>  <Form> (2,000)
Free Base

>  <CAS> (2,000)
65836-72-8

>  <URL> (2,000)
http://www.selleckchem.com/products/dkm2-93.html

$$$$

csChFnd80/03062013462D

 16 17  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  4  9  2  0  0  0  0
  1 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 11 16  2  0  0  0  0
M  END
>  <Mol_ID> (2,001)
4206

>  <Formula> (2,001)
C15H12O

>  <MolWeight> (2,001)
208.25518

>  <Cat> (2,001)
S5845

>  <Name> (2,001)
Chalcone

>  <Synonyms> (2,001)
benzylideneacetophenone, phenyl styryl ketone, benzalacetophenone, ¦Â-phenylacrylophenone

>  <Target> (2,001)
Others

>  <Form> (2,001)
Free Base

>  <CAS> (2,001)
94-41-7

>  <URL> (2,001)
http://www.selleckchem.com/products/chalcone.html

$$$$

csChFnd80/03062013462D

 18 19  0  0  0  0  0  0  0  0999 V2000
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  2  0  0  0  0
 16 18  2  0  0  0  0
 17 18  1  0  0  0  0
M  END
>  <Mol_ID> (2,002)
4208

>  <Formula> (2,002)
C16H14O2

>  <MolWeight> (2,002)
238.28116

>  <Cat> (2,002)
S5851

>  <Name> (2,002)
4'-Methoxychalcone

>  <Synonyms> (2,002)
N/A

>  <Target> (2,002)
Others

>  <Form> (2,002)
Free Base

>  <CAS> (2,002)
959-23-9

>  <URL> (2,002)
http://www.selleckchem.com/products/4-methoxychalcone.html

$$$$

csChFnd80/03062013462D

 20 21  0  0  0  0  0  0  0  0999 V2000
    2.9232    2.9276    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6441    2.3592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7777    4.3204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1356    2.2276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7082    3.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    0.9899    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.4082    4.6123    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8186    5.2566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3478    2.9275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3422    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6276    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.5603    2.2274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7727    2.9274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9852    2.2273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7727    4.3273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1976    2.9273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9852    0.8273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4100    2.2273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1976    0.1273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4100    0.8273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5  7  1  0  0  0  0
  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (2,003)
4213

>  <Formula> (2,003)
C13H13N3O4

>  <MolWeight> (2,003)
275.26002

>  <Cat> (2,003)
S5863

>  <Name> (2,003)
Metronidazole Benzoate

>  <Synonyms> (2,003)
Benzoyl metronidazole

>  <Target> (2,003)
Anti-infection

>  <Form> (2,003)
Benzoate

>  <CAS> (2,003)
13182-89-3

>  <URL> (2,003)
http://www.selleckchem.com/products/metronidazole-benzoate.html

$$$$

csChFnd80/03062013462D

 31 34  0  0  0  0  0  0  0  0999 V2000
   10.9348    2.8215    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7246    2.1177    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9348    4.2167    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.2621    2.3893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5085    2.8215    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7246    0.7162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2621    4.6491    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7246    4.9206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0708    3.5313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2985    2.1177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5085    4.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5085    0.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6945    5.9948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2985    0.7162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0884    2.8215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0736    6.2978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0884    0.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8721    2.1177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0150    5.2802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4845    7.6336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8721    0.7162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3567    5.6044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9348    1.4323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7246    3.5130    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5085    1.4199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9211    5.6166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 28  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 29  1  1  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 30  1  6  0  0  0
  6 12  1  0  0  0  0
  7 13  1  1  0  0  0
  7  9  1  0  0  0  0
  8 11  1  0  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 12 14  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 19  1  0  0  0  0
 16 20  2  0  0  0  0
 17 21  2  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  1  0  0  0  0
  3 31  1  1  0  0  0
M  END
>  <Mol_ID> (2,004)
4219

>  <Formula> (2,004)
C24H32O4

>  <MolWeight> (2,004)
384.50848

>  <Cat> (2,004)
S5872

>  <Name> (2,004)
17-Beta-Estradiol-3,17-Dipropionate

>  <Form> (2,004)
Free Base

>  <CAS> (2,004)
113-38-2

$$$$

csChFnd80/03062013462D

 14 13  0  0  0  0  0  0  0  0999 V2000
   10.9527    2.0543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7082    1.3580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1674    1.3332    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9527    3.4419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4984    2.0543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3855    1.9977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2837    1.3580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0688    2.0840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8542    1.3877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6442    2.0840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4296    1.3877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2147    2.1086    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4296    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  1  0  0  0  0
M  END
>  <Mol_ID> (2,005)
4227

>  <Formula> (2,005)
C8H16N2O4

>  <MolWeight> (2,005)
204.22364

>  <Cat> (2,005)
S5905

>  <Name> (2,005)
Suberohydroxamic acid

>  <Synonyms> (2,005)
suberic bishydroxamic acid

>  <Target> (2,005)
HDAC

>  <Form> (2,005)
Free Base

>  <CAS> (2,005)
38937-66-5

>  <URL> (2,005)
http://www.selleckchem.com/products/suberohydroxamic-acid.html

$$$$

csChFnd80/03062013462D

 26 29  0  0  0  0  0  0  0  0999 V2000
    4.8480    7.1167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6392    7.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0641    7.8105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    9.2116    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8626    9.9167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    9.2219    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8480    5.3031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2325    4.1350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9872    2.7567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8626   11.3119    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.5488    4.6117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2723    7.1130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4310    7.1254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0582    1.8550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6198    3.7101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3745    2.3317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7933    5.9853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6708    2.2800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.7286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2189    7.8323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8128    0.4767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4255    0.9016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0043    7.1361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2103    5.0323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4965    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  7  1  1  0  0  0  0
  6  2  1  0  0  0  0
 13  2  1  0  0  0  0
  4  3  1  0  0  0  0
 12  3  2  0  0  0  0
  5  4  1  0  0  0  0
 10  5  2  0  0  0  0
  5  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 11  8  2  0  0  0  0
 14  9  1  0  0  0  0
 18  9  2  0  0  0  0
 15 11  1  0  0  0  0
 17 11  1  0  0  0  0
 19 13  2  0  0  0  0
 20 13  1  0  0  0  0
 21 14  2  0  0  0  0
 16 14  1  0  0  0  0
 16 15  2  0  0  0  0
 22 18  1  0  0  0  0
 24 19  1  0  0  0  0
 23 20  2  0  0  0  0
 25 21  1  0  0  0  0
 25 22  2  0  0  0  0
 26 23  1  0  0  0  0
 26 24  2  0  0  0  0
M  END
>  <Mol_ID> (2,006)
4233

>  <Formula> (2,006)
C21H16N2O2S

>  <MolWeight> (2,006)
360.42894

>  <Cat> (2,006)
S5913

>  <Name> (2,006)
Cambinol

>  <Synonyms> (2,006)
N/A

>  <Target> (2,006)
TNF-alpha

>  <Form> (2,006)
Free Base

>  <CAS> (2,006)
14513-15-6

>  <URL> (2,006)
http://www.selleckchem.com/products/cambinol.html

$$$$

csChFnd80/03062013462D

 25 26  0  0  0  0  0  0  0  0999 V2000
   10.0300    3.4615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2425    2.7615    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4549    3.4615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4549    4.8615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2425    5.5615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0300    4.8615    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8176    2.7615    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.6673    2.7615    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6052    3.4615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8770    1.0781    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.1770    2.2905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1138    3.3309    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3927    2.7615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2464    1.3692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7847    2.4369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9618    1.3042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5694    1.4506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    3.8622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2152    3.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8798    3.4615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0922    2.7615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0922    1.3615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3047    3.4615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6349    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  1  7  1  0  0  0  0
  3  8  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 10 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 15 20  2  0  0  0  0
 11 15  1  0  0  0  0
  9 13  1  0  0  0  0
  7  9  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
  8 21  1  0  0  0  0
M  END
>  <Mol_ID> (2,007)
4239

>  <Formula> (2,007)
C18H22ClN5S

>  <MolWeight> (2,007)
375.91878

>  <Cat> (2,007)
S5919

>  <Name> (2,007)
KHS101 hydrochloride

>  <Synonyms> (2,007)
N/A

>  <Target> (2,007)
Microtubule Associat

>  <Form> (2,007)
hydrochloride

>  <CAS> (2,007)
1784282-12-7

>  <URL> (2,007)
http://www.selleckchem.com/products/khs101-hydrochloride.html

$$$$

csChFnd80/03062013462D

 29 32  0  0  0  0  0  0  0  0999 V2000
    6.4426    2.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4426    3.5920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6551    4.2920    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8675    3.5920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8675    2.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6551    1.4920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2302    1.4920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0178    2.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0800    1.4920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2924    2.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6551    5.6920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6551    0.0920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7388    1.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8020    2.6630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5020    3.8754    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8714    3.5843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5048    1.4920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7173    2.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7173    3.5920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5048    4.2920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2924    3.5920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3062    0.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4326    2.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5048    5.6920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7173    6.3920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9297    4.2920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9297    5.6920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  2  0  0  0  0
  7  8  1  0  0  0  0
  5  9  2  0  0  0  0
  9 10  1  0  0  0  0
  3 11  1  0  0  0  0
  6 12  2  0  0  0  0
  8 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16  8  2  0  0  0  0
 10 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 10  1  0  0  0  0
 13 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 14  1  0  0  0  0
 20 26  1  0  0  0  0
 26 27  1  0  0  0  0
 19 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
>  <Mol_ID> (2,008)
4240

>  <Formula> (2,008)
C24H24N2O3

>  <MolWeight> (2,008)
388.45896

>  <Cat> (2,008)
S5920

>  <Name> (2,008)
CA-5f

>  <Synonyms> (2,008)
N/A

>  <Target> (2,008)
Autophagy

>  <Form> (2,008)
Free Base

>  <CAS> (2,008)
1370032-19-1

>  <URL> (2,008)
http://www.selleckchem.com/products/ca-5f.html

$$$$

csChFnd80/03062013462D

 16 16  0  0  0  0  0  0  0  0999 V2000
    1.9777    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9777    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1901    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1901    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4025    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4025    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1901    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6150    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4025    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4025    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6150    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6150    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7901    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1895    3.0429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.7812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0542    2.2238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  4  1  0  0  0  0
  3  5  2  0  0  0  0
  4  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
  8 12  1  0  0  0  0
 10 12  1  0  0  0  0
  3 13  1  0  0  0  0
  1 14  1  0  0  0  0
 14 13  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
M  END
>  <Mol_ID> (2,009)
4246

>  <Formula> (2,009)
C15H22O

>  <MolWeight> (2,009)
218.33458

>  <Cat> (2,009)
S5928

>  <Name> (2,009)
Zerumbone

>  <Synonyms> (2,009)
N/A

>  <Target> (2,009)
Others

>  <Form> (2,009)
Free Base

>  <CAS> (2,009)
471-05-6

>  <URL> (2,009)
http://www.selleckchem.com/products/zerumbone.html

$$$$

csChFnd80/03062013462D

 19 20  0  0  0  0  0  0  0  0999 V2000
    7.9089    1.0407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8440    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3426    2.3708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5401    0.7512    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2090    1.6465    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.6051    1.7919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8985    3.1653    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6828    3.8672    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6402    2.9277    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4286    2.2282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4286    0.8282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2135    0.1266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2152    2.9288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8181    4.0592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5355    5.2580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6673    6.0804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2574    5.8271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 10 15  2  0  0  0  0
  9 10  1  0  0  0  0
  9 16  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
  8 17  1  0  0  0  0
  4  6  1  0  0  0  0
M  END
>  <Mol_ID> (2,010)
4250

>  <Formula> (2,010)
C13H15N3O2S

>  <MolWeight> (2,010)
277.3421

>  <Cat> (2,010)
S5933

>  <Name> (2,010)
K 858

>  <Synonyms> (2,010)
N/A

>  <Target> (2,010)
Kinesin

>  <Form> (2,010)
Free Base

>  <CAS> (2,010)
72926-24-0

>  <URL> (2,010)
http://www.selleckchem.com/products/k858.html

$$$$

csChFnd80/03062013462D

 25 28  0  0  0  0  0  0  0  0999 V2000
   10.7472    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7472    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9596    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1721    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1721    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9596    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5348    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3845    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3223    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3223    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1099    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8974    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8974    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1099    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5660    3.9326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7431    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5660    1.6674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7431    5.0652    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4116    4.6326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4116    3.2326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2790    5.4555    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
    0.0000    4.8861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4253    6.8479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1333    0.3359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1099    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  4  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14  9  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 13  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 16  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 17 24  1  0  0  0  0
 14 25  2  0  0  0  0
M  END
>  <Mol_ID> (2,011)
4255

>  <Formula> (2,011)
C17H16N4O2S2

>  <MolWeight> (2,011)
372.46454

>  <Cat> (2,011)
S7302

>  <Name> (2,011)
TEPP-46 (ML265, CID-44246499, NCGC00186528)

>  <Synonyms> (2,011)
N/A

>  <Target> (2,011)
PKM

>  <Form> (2,011)
Free Base

>  <CAS> (2,011)
1221186-53-3

>  <URL> (2,011)
http://www.selleckchem.com/products/tepp-46.html

$$$$

csChFnd80/03062013462D

 38 43  0  0  0  0  0  0  0  0999 V2000
    2.6082    5.8040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6082    4.4040    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8207    3.7040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0331    4.4040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0331    5.8040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8207    6.5040    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    6.5016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2413    3.7065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2413    2.3065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4538    1.6064    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6662    2.3065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6662    3.7065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4538    4.4065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9977    1.8738    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8206    3.0064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9977    4.1391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4288    5.4659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4423    6.4524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7935    5.7560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7302    4.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0996    5.0067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5323    6.3381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5955    7.3786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2261    7.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2925    8.1243    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.2991    3.3887    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.0332    3.9699    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    7.7140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.5016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3978    4.2599    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   16.6879    2.8953    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.1078    5.6246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7625    4.5500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7511    1.8549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4511    0.6425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8205    0.9335    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.9669    2.3259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8573    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  8  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 12  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 19  1  0  0  0  0
 24 25  1  0  0  0  0
 20 26  1  0  0  0  0
 21 27  1  0  0  0  0
  7 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29  7  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 30 33  2  0  0  0  0
 31 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 31  1  0  0  0  0
 36 38  1  6  0  0  0
M  END
>  <Mol_ID> (2,012)
4257

>  <Formula> (2,012)
C25H21F3N6O3S

>  <MolWeight> (2,012)
542.5328496

>  <Cat> (2,012)
S7965

>  <Name> (2,012)
PLX8394

>  <Synonyms> (2,012)
N/A

>  <Target> (2,012)
Raf

>  <Form> (2,012)
Free Base

>  <CAS> (2,012)
1393466-87-9

>  <URL> (2,012)
http://www.selleckchem.com/products/plx8394.html

$$$$

csChFnd80/03062013462D

 26 28  0  0  0  0  0  0  0  0999 V2000
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7399    4.4368    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.1705    5.7157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7781    5.5694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2119    0.1876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6119    2.6124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5019    6.1484    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.8794    7.0852    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.1093    4.1457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  3 10  1  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15  9  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 15  1  0  0  0  0
 13 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 19 22  2  0  0  0  0
 17 23  1  0  0  0  0
 17 24  1  0  0  0  0
 16 25  1  1  0  0  0
  7 26  3  0  0  0  0
M  END
>  <Mol_ID> (2,013)
4258

>  <Formula> (2,013)
C17H12F3NO4S

>  <MolWeight> (2,013)
383.3416896

>  <Cat> (2,013)
S8352

>  <Name> (2,013)
PT2385

>  <Synonyms> (2,013)
N/A

>  <Target> (2,013)
HIF

>  <Form> (2,013)
Free Base

>  <CAS> (2,013)
1672665-49-4

>  <URL> (2,013)
http://www.selleckchem.com/products/pt2385.html

$$$$

csChFnd80/03062013462D

 23 26  0  0  0  0  0  0  0  0999 V2000
    5.4018    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4018    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6142    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8266    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8266    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6142    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0703    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2474    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0703    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6377    3.8641    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2683    4.1552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3315    3.1148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8356    5.4867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0391    2.8000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    6.6142    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8266    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8266    6.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6142    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4018    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4018    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0391    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0404    1.7454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  2  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
  5 14  1  0  0  0  0
  6 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 15  1  0  0  0  0
 17 21  1  1  0  0  0
 12 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 12  1  0  0  0  0
M  END
>  <Mol_ID> (2,014)
4260

>  <Formula> (2,014)
C16H20BrN5O

>  <MolWeight> (2,014)
378.2669

>  <Cat> (2,014)
S8526

>  <Name> (2,014)
GDC-0575 (ARRY-575, RG7741)

>  <Synonyms> (2,014)
N/A

>  <Target> (2,014)
Chk

>  <Form> (2,014)
Free Base

>  <CAS> (2,014)
1196541-47-5

>  <URL> (2,014)
http://www.selleckchem.com/products/gdc-0575.html

$$$$

csChFnd80/03062013462D

 22 26  0  0  0  0  0  0  0  0999 V2000
    2.1544    2.2034    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1544    0.8034    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    0.1034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    0.8034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    2.2034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    2.9034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    2.6360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    0.3707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6197    3.1401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0502    4.4191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6579    4.2728    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0120    2.9938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8349    4.1264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2654    5.4054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8731    5.5517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8078    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1516    0.3926    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6825    1.6880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0080    3.5957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0812    1.7478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0883    6.5380    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  2  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12  6  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
  4 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 13  1  0  0  0  0
  1 20  1  1  0  0  0
 19 21  2  0  0  0  0
 15 22  1  0  0  0  0
M  END
>  <Mol_ID> (2,015)
4263

>  <Formula> (2,015)
C16H15FN4O

>  <MolWeight> (2,015)
298.3149032

>  <Cat> (2,015)
S8592

>  <Name> (2,015)
Pamiparib (BGB-290)

>  <Synonyms> (2,015)
N/A

>  <Target> (2,015)
PARP

>  <Form> (2,015)
Free Base

>  <CAS> (2,015)
1446261-44-4

>  <URL> (2,015)
http://www.selleckchem.com/products/bgb-290.html

$$$$

csChFnd80/03062013462D

 35 39  0  0  0  0  0  0  0  0999 V2000
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5492    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    7.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
 13 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 14  1  0  0  0  0
 17 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 18  1  0  0  0  0
 19 25  1  1  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 25  1  0  0  0  0
 30 31  1  0  0  0  0
  9 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
M  END
>  <Mol_ID> (2,016)
4264

>  <Formula> (2,016)
C29H29FN4O

>  <MolWeight> (2,016)
468.5651632

>  <Cat> (2,016)
S8609

>  <Name> (2,016)
Derazantinib(ARQ-087)

>  <Synonyms> (2,016)
N/A

>  <Target> (2,016)
FGFR

>  <Form> (2,016)
Free Base

>  <CAS> (2,016)
1234356-69-4

>  <URL> (2,016)
http://www.selleckchem.com/products/derazantinib.html

$$$$

csChFnd80/03062013462D

 43 45  0  0  0  0  0  0  0  0999 V2000
    2.4207    8.7094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    7.3094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.6094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    7.3094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    8.7094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    9.4094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    5.2143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.5167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.5167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.5167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.4167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.1167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    5.2143    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.5167    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0496    6.6094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    7.3070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    5.2143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    3.1216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.4240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    3.1216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8825    2.4240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    6.6070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    7.3070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    8.7070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    9.4070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    8.7070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    9.4046    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.4702   10.8021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0751   10.8021    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.8654   10.8021    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.8825    1.0240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0949    0.3240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    1.0240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3073    2.4240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0949    3.1240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5156    3.1216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7238    2.4240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9320    3.1216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7238    1.0288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702   12.1973    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8032    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
  8 15  1  0  0  0  0
 16 15  1  6  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 16 19  1  0  0  0  0
 16 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 18 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 18  1  0  0  0  0
 28 29  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 23 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 23  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  2  0  0  0  0
 30 42  1  0  0  0  0
M  END
>  <Mol_ID> (2,017)
4268

>  <Formula> (2,017)
C34H34Cl2F3NO3

>  <MolWeight> (2,017)
632.5398696

>  <Cat> (2,017)
S8689

>  <Name> (2,017)
RGX-104

>  <Synonyms> (2,017)
N/A

>  <Target> (2,017)
Liver X Receptor

>  <Form> (2,017)
Free Base

>  <CAS> (2,017)
610318-03-1

>  <URL> (2,017)
http://www.selleckchem.com/products/rgx-104.html

$$$$

csChFnd80/03062013462D

 42 46  0  0  0  0  0  0  0  0999 V2000
    8.4544    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4544    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6668    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8792    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8792    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6668    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1229    6.7326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1229    4.4674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0917    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3041    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0917    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6668    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4544    9.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8792    9.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8792   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0917   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3041   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5166   11.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5166   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3041   13.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0917   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8792   13.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7290   13.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3041    9.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    6.8124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    6.8124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    4.3876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    4.3876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.3876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.8124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3041    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5166    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0917    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8792    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8792    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0917    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3041    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3041    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  2  1  0  0  0  0
  8 10  1  0  0  0  0
  5 11  1  0  0  0  0
 11 12  1  0  0  0  0
  4 13  1  0  0  0  0
  6 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 18  2  0  0  0  0
 23 24  1  0  0  0  0
 21 25  1  0  0  0  0
 19 26  2  0  0  0  0
 10 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 10  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 13 35  1  0  0  0  0
 35 36  1  0  0  0  0
 13 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 37  1  0  0  0  0
M  END
>  <Mol_ID> (2,018)
4270

>  <Formula> (2,018)
C34H48N4O4

>  <MolWeight> (2,018)
576.76932

>  <Cat> (2,018)
S8702

>  <Name> (2,018)
EBI-2511

>  <Synonyms> (2,018)
N/A

>  <Target> (2,018)
EZH1/2

>  <Form> (2,018)
Free Base

>  <CAS> (2,018)
2098546-05-3

>  <URL> (2,018)
http://www.selleckchem.com/products/ebi-2511.html

$$$$

csChFnd80/03062013462D

 29 32  0  0  0  0  0  0  0  0999 V2000
    2.4700    7.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4700    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6825    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8949    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8949    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6825    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2264    5.8674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0493    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2264    8.1326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2576    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6825    9.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6825    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4700    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4700    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6825    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8949    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8949    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2576    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.1073    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3198    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3198    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1073    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1073    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5322    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6095    4.8697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7162    3.5996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5801    2.6252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8090    0.1132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  1 10  1  0  0  0  0
  6 11  2  0  0  0  0
  3 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 14 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 17  1  0  0  0  0
 19 23  1  0  0  0  0
 20 24  2  0  0  0  0
 21 25  1  0  0  0  0
 21 26  1  0  0  0  0
 18 27  2  0  0  0  0
 18 28  2  0  0  0  0
 18 29  1  0  0  0  0
M  END
>  <Mol_ID> (2,019)
4271

>  <Formula> (2,019)
C20H21N3O5S

>  <MolWeight> (2,019)
415.46284

>  <Cat> (2,019)
S8714

>  <Name> (2,019)
INCB057643

>  <Synonyms> (2,019)
N/A

>  <Target> (2,019)
Epigenetic Reader Do

>  <Form> (2,019)
Free Base

>  <CAS> (2,019)
1820889-23-3

>  <URL> (2,019)
http://www.selleckchem.com/products/incb057643.html

$$$$

csChFnd80/03062013462D

 36 39  0  0  0  0  0  0  0  0999 V2000
    2.4725    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4725    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6849    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8974    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8974    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6849    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2601    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6849    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1098    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3222    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3222    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5347    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7471    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7471    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5347    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1098    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5347    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9595    1.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8974    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8974    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6849    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4725    7.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4725    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2288    5.8674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0517    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2288    8.1326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6849    9.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2601    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0476    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2601    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4517    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1517    8.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1517    5.7876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5517    8.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2517    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  6  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
 11 16  1  0  0  0  0
 15 17  1  0  0  0  0
 13 18  1  0  0  0  0
  8 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23  8  2  0  0  0  0
 19 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 20  1  0  0  0  0
 21 27  2  0  0  0  0
 22 28  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
 25 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
M  END
>  <Mol_ID> (2,020)
4272

>  <Formula> (2,020)
C28H30FN3O4

>  <MolWeight> (2,020)
491.5539032

>  <Cat> (2,020)
S8723

>  <Name> (2,020)
ABBV-744

>  <Synonyms> (2,020)
N/A

>  <Target> (2,020)
Epigenetic Reader Do

>  <Form> (2,020)
Free Base

>  <CAS> (2,020)
2138861-99-9

>  <URL> (2,020)
http://www.selleckchem.com/products/abbv-744.html

$$$$

csChFnd80/03062013462D

 27 29  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.8000    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
   13.8492    4.0124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2492    1.5876    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
 18 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  2  0  0  0  0
 23 26  1  0  0  0  0
  8 27  1  0  0  0  0
M  END
>  <Mol_ID> (2,021)
4273

>  <Formula> (2,021)
C18H18FN5O2S

>  <MolWeight> (2,021)
387.4312232

>  <Cat> (2,021)
S8727

>  <Name> (2,021)
Atuveciclib (BAY-1143572)

>  <Synonyms> (2,021)
N/A

>  <Target> (2,021)
CDK

>  <Form> (2,021)
Free Base

>  <CAS> (2,021)
1414943-88-6

>  <URL> (2,021)
http://www.selleckchem.com/products/atuveciclib-bay-1143572.html

$$$$

csChFnd80/03062013462D

 25 28  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8263    3.8641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1957    4.1552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6283    5.4867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6915    6.5271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3221    6.2360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8895    4.9045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1242    7.8585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4936    8.1496    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1874    8.8989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9262    9.4811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12  7  2  0  0  0  0
 10 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 11  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  1  0  0  0  0
M  END
>  <Mol_ID> (2,022)
4274

>  <Formula> (2,022)
C20H16N4O

>  <MolWeight> (2,022)
328.36724

>  <Cat> (2,022)
S8729

>  <Name> (2,022)
AZ32

>  <Synonyms> (2,022)
N/A

>  <Target> (2,022)
ATM/ATR

>  <Form> (2,022)
Free Base

>  <CAS> (2,022)
No CAS

>  <URL> (2,022)
http://www.selleckchem.com/products/az32.html

$$$$

csChFnd80/03062013462D

 39 43  0  0  0  0  0  0  0  0999 V2000
    4.8497    4.2956    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    3.5956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.5956    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0583    2.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4277    1.9122    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1277    3.1246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1909    4.1650    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0179    1.2665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5200    3.2710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4568    2.2306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.7357    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5894    4.1923    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.2200    4.4834    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9482    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3956    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    7.6080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    5.1832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9482    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1606    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3731    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3731    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1606    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5855    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.7979    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7979    2.0951    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   24.0061    0.0024    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   24.0104    1.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  2  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  9  1  0  0  0  0
 10 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 15  1  0  0  0  0
 17 20  1  0  0  0  0
  1 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25  1  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  2  0  0  0  0
 26 29  1  0  0  0  0
 20 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 20  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 36 39  1  0  0  0  0
M  END
>  <Mol_ID> (2,023)
4275

>  <Formula> (2,023)
C25H25F3N6O4S

>  <MolWeight> (2,023)
562.5640096

>  <Cat> (2,023)
S8731

>  <Name> (2,023)
IACS-010759 (IACS-10759)

>  <Synonyms> (2,023)
N/A

>  <Target> (2,023)
Others

>  <Form> (2,023)
Free Base

>  <CAS> (2,023)
1570496-34-2

>  <URL> (2,023)
http://www.selleckchem.com/products/iacs-010759-iacs-10759.html

$$$$

csChFnd80/03062013462D

 29 32  0  0  0  0  0  0  0  0999 V2000
    3.6373    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8870    4.2000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.0870    4.2000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.6000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  2  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
  7 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19  7  1  0  0  0  0
  8 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24  8  1  0  0  0  0
 14 25  1  0  0  0  0
 12 29  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
M  END
>  <Mol_ID> (2,024)
4276

>  <Formula> (2,024)
C17H20F3N7O2

>  <MolWeight> (2,024)
411.3816096

>  <Cat> (2,024)
S8738

>  <Name> (2,024)
Bimiralisib (PQR309)

>  <Synonyms> (2,024)
N/A

>  <Target> (2,024)
PI3K

>  <Form> (2,024)
Free Base

>  <CAS> (2,024)
1225037-39-7

>  <URL> (2,024)
http://www.selleckchem.com/products/pqr309-bimiralisib.html

$$$$

csChFnd80/03062013462D

 36 40  0  0  0  0  0  0  0  0999 V2000
    3.6373   16.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   14.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   14.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   14.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   16.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   16.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   14.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   14.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   14.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   16.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   16.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   14.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   11.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    9.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870   11.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8185   10.0674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6414   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8185   12.3326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
  4 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 18  1  0  0  0  0
 15 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
 25 29  1  0  0  0  0
 26 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 30  1  0  0  0  0
 33 36  1  0  0  0  0
M  END
>  <Mol_ID> (2,025)
4277

>  <Formula> (2,025)
C26H26FN7O2

>  <MolWeight> (2,025)
487.5287432

>  <Cat> (2,025)
S8741

>  <Name> (2,025)
Avitinib (AC0010)

>  <Synonyms> (2,025)
N/A

>  <Target> (2,025)
EGFR

>  <Form> (2,025)
Free Base

>  <CAS> (2,025)
1557267-42-1

>  <URL> (2,025)
http://www.selleckchem.com/products/avitinib-ac0010.html

$$$$

csChFnd80/03062013462D

 42 48  0  0  0  0  0  0  0  0999 V2000
    5.8231    7.8157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8231    6.4157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0355    5.7157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2480    6.4157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2480    7.8157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0355    8.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6107    8.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3982    7.8157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3982    6.4157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6107    5.7157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5794    5.9831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4023    7.1157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5794    8.2484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1858    8.5157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9733    7.8157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1858    5.7157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9733    6.4157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0121    4.6516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0355    4.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8231    3.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8231    2.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0355    1.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2480    2.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2480    3.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3266    0.1463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7189    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2884    1.2790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0355   10.7557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8231   11.4557    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8231   12.8557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6107   13.5557    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3982   12.8557    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3982   11.4557    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6107   10.7557    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6107   14.9557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3982   15.6557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0667   13.2884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2438   12.1557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0667   11.0231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0145   12.8257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   11.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6107    9.3557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  2  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  5  1  0  0  0  0
  8 14  1  0  0  0  0
 14 15  1  0  0  0  0
  9 16  1  0  0  0  0
 16 17  1  0  0  0  0
 11 18  2  0  0  0  0
  3 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 19  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 23  1  0  0  0  0
  6 28  1  0  0  0  0
 29 28  1  1  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 29  1  0  0  0  0
 31 35  1  1  0  0  0
 35 36  1  0  0  0  0
 32 37  1  1  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 33 39  1  1  0  0  0
 38 40  1  0  0  0  0
 38 41  1  0  0  0  0
 34 42  1  6  0  0  0
M  END
>  <Mol_ID> (2,026)
4278

>  <Formula> (2,026)
C30H30O12

>  <MolWeight> (2,026)
582.552

>  <Cat> (2,026)
S8744

>  <Name> (2,026)
PHY34

>  <Synonyms> (2,026)
N/A

>  <Target> (2,026)
Autophagy

>  <Form> (2,026)
Free Base

>  <CAS> (2,026)
2130033-55-3

>  <URL> (2,026)
http://www.selleckchem.com/products/phy34.html

$$$$

csChFnd80/03062013462D

 36 39  0  0  0  0  0  0  0  0999 V2000
    8.4870   14.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   11.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119   14.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   14.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   11.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   12.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   10.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   16.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870   16.8000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119   16.8000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   17.5000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
 19 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 23 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 23  1  0  0  0  0
  6 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 36  1  0  0  0  0
M  END
>  <Mol_ID> (2,027)
4279

>  <Formula> (2,027)
C25H25F3N4O4

>  <MolWeight> (2,027)
502.4856096

>  <Cat> (2,027)
S8745

>  <Name> (2,027)
LXH254

>  <Synonyms> (2,027)
N/A

>  <Target> (2,027)
Raf

>  <Form> (2,027)
Free Base

>  <CAS> (2,027)
1800398-38-2

>  <URL> (2,027)
http://www.selleckchem.com/products/lxh254.html

$$$$

csChFnd80/03062013462D

 26 30  0  0  0  0  0  0  0  0999 V2000
    4.6273    3.1734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0211    3.0419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8319    4.1832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2489    5.4560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8551    5.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0443    4.4462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6536    4.2851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3771    2.9127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5969    2.2256    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6033    5.2107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2765    4.7640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0503    2.4659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7581    0.8349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6343    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0597    6.5973    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4596    6.6122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8781    7.9482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7368    8.7590    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6130    7.9241    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2945    5.4884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7387    4.2035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5736    3.0797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9643    3.2408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5201    4.5258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6852    5.6496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  1  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  8  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
  4 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 16  1  0  0  0  0
 17 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 21  1  0  0  0  0
M  END
>  <Mol_ID> (2,028)
4280

>  <Formula> (2,028)
C22H18N4

>  <MolWeight> (2,028)
338.40512

>  <Cat> (2,028)
S8749

>  <Name> (2,028)
MBQ-167

>  <Synonyms> (2,028)
N/A

>  <Target> (2,028)
Rho

>  <Form> (2,028)
Free Base

>  <CAS> (2,028)
2097938-73-1

>  <URL> (2,028)
http://www.selleckchem.com/products/mbq-167.html

$$$$

csChFnd80/03062013462D

 29 31  0  0  0  0  0  0  0  0999 V2000
    1.2082    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    6.9951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    8.3903    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.2082    9.0903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    9.0903    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    6.9927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    6.2951    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.7471    7.5034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3520    5.0869    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    5.5976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    3.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6827    5.5976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    6.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    6.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0991    5.5976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    7.6903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  2 10  1  0  0  0  0
  3 11  1  0  0  0  0
  5 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
 11 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 11  1  0  0  0  0
 27 28  1  0  0  0  0
 27 20  1  0  0  0  0
 27 29  2  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
M  END
>  <Mol_ID> (2,029)
4283

>  <Formula> (2,029)
C19H15N3O6S

>  <MolWeight> (2,029)
413.4039

>  <Cat> (2,029)
S8754

>  <Name> (2,029)
Alofanib(RPT835)

>  <Synonyms> (2,029)
N/A

>  <Target> (2,029)
FGFR

>  <Form> (2,029)
Free Base

>  <CAS> (2,029)
1612888-66-0

>  <URL> (2,029)
http://www.selleckchem.com/products/alofanib-rpt835.html

$$$$

csChFnd80/03062013462D

 33 36  0  0  0  0  0  0  0  0999 V2000
    0.0000    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
 16 17  1  0  0  0  0
 14 18  1  0  0  0  0
 13 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 19  2  0  0  0  0
 20 25  2  0  0  0  0
 21 26  1  0  0  0  0
 26 27  1  0  0  0  0
 22 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 23  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
M  END
>  <Mol_ID> (2,030)
4285

>  <Formula> (2,030)
C24H21BrFN5O2

>  <MolWeight> (2,030)
510.3582432

>  <Cat> (2,030)
S8757

>  <Name> (2,030)
Ripretinib (DCC-2618)

>  <Synonyms> (2,030)
N/A

>  <Target> (2,030)
c-Kit

>  <Form> (2,030)
Free Base

>  <CAS> (2,030)
1442472-39-0

>  <URL> (2,030)
http://www.selleckchem.com/products/ripretinib-dcc-2618.html

$$$$

csChFnd80/03062013462D

 53 61  0  0  0  0  0  0  0  0999 V2000
    7.3866    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3866    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5990    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8114    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8114    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5990    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3462    3.9559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9156    2.6770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3079    2.8233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3206    8.3598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2663    9.3921    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5766   10.6105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2048   10.3312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0466    8.9401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6662    9.3921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3765   10.6105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6662   11.8289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2663   11.8289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0197    6.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2279    6.2927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0197    8.3854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2279    4.8927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.4403    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6528    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6528    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4403    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8652    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0776    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0776    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8652    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0197    4.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0197    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8072    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8072    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0197    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2321    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2321    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1760   11.2735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455   10.8538    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4777   12.6356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331   11.5538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331   12.9538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207   13.6538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082   12.9538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082   11.5538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207   10.8538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   13.6513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6938    9.4669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3871    8.9643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1690    7.5814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2576    6.7011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5643    7.2037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7824    8.5866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  3  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 10  2  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 12  1  0  0  0  0
  5 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 20  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 25  1  0  0  0  0
 22 31  1  1  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 32  1  0  0  0  0
 13 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  2  0  0  0  0
 39 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 46 41  1  0  0  0  0
 44 47  1  0  0  0  0
 39 48  1  0  0  0  0
 48 49  2  0  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 51 52  1  0  0  0  0
 52 53  2  0  0  0  0
 53 48  1  0  0  0  0
M  END
>  <Mol_ID> (2,031)
4286

>  <Formula> (2,031)
C43H42N4O6

>  <MolWeight> (2,031)
710.81678

>  <Cat> (2,031)
S8759

>  <Name> (2,031)
S55746 (S 055746,BCL201)

>  <Synonyms> (2,031)
N/A

>  <Target> (2,031)
Bcl-2

>  <Form> (2,031)
Free Base

>  <CAS> (2,031)
1448584-12-0

>  <URL> (2,031)
http://www.selleckchem.com/products/s55746-s055746-bcl201.html

$$$$

csChFnd80/03062013462D

 36 41  0  0  0  0  0  0  0  0999 V2000
   10.3779    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3779    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5904    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.8028    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8028    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5904    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5904    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.0152    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.2277    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1655    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9531    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4401    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6525    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6525    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4401    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2277    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9531    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7406    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5282    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5282    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7406    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8028    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8028    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5904    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3779    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3779    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3157    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1694    4.1923    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    4.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.2710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0368    2.2306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    5.6958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    5.6958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    3.2710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8650    2.8000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
  9 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16  9  1  0  0  0  0
 11 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 11  1  0  0  0  0
  7 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26  7  1  0  0  0  0
 19 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 27  2  0  0  0  0
 29 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 30  1  0  0  0  0
 14 36  1  0  0  0  0
M  END
>  <Mol_ID> (2,032)
4289

>  <Formula> (2,032)
C26H23FN8O

>  <MolWeight> (2,032)
482.5122232

>  <Cat> (2,032)
S8764

>  <Name> (2,032)
IITZ-01

>  <Synonyms> (2,032)
N/A

>  <Target> (2,032)
Autophagy

>  <Form> (2,032)
Free Base

>  <CAS> (2,032)
1807988-47-1

>  <URL> (2,032)
http://www.selleckchem.com/products/iitz-01.html

$$$$

csChFnd80/03062013462D

 28 31  0  0  0  0  0  0  0  0999 V2000
    1.2124    7.1082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.7082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.0082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.7082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.1082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.8082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9688    5.2756    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    6.4082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9688    7.5408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.8082    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.1917    6.4082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4014    3.9441    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.4646    2.9037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0952    3.1948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1584    2.1544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5911    0.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9605    0.5318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8973    1.5722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7584    2.1544    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3258    0.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4584    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6062    4.6572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4775    3.0485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8917    7.6206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2917    7.6206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9917    8.8331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3917    8.8331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2917   10.0455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  1 10  1  0  0  0  0
  8 11  1  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 15 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
 12 22  2  0  0  0  0
 12 23  2  0  0  0  0
 11 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
M  END
>  <Mol_ID> (2,033)
4290

>  <Formula> (2,033)
C19H15ClN2O4S2

>  <MolWeight> (2,033)
434.9164

>  <Cat> (2,033)
S8770

>  <Name> (2,033)
Lanifibranor(IVA-337)

>  <Synonyms> (2,033)
N/A

>  <Target> (2,033)
PPAR

>  <Form> (2,033)
Free Base

>  <CAS> (2,033)
927961-18-0

>  <URL> (2,033)
http://www.selleckchem.com/products/lanifibranor-iva-337.html

$$$$

csChFnd80/03062013462D

 27 31  0  0  0  0  0  0  0  0999 V2000
    4.3587    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3587    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5711    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7836    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7836    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5711    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9960    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1463    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2084    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4209    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6333    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4209    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6333    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8457    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0582    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.0582    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8457    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2706    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9338    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7214    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7214    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9338    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1463    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.2998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    3.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5988    4.0133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3797    1.8904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  2  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 11  1  0  0  0  0
 15 18  1  0  0  0  0
  8 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23  8  1  0  0  0  0
 20 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26  8  1  0  0  0  0
 25 27  1  0  0  0  0
 27 22  1  0  0  0  0
M  END
>  <Mol_ID> (2,034)
4291

>  <Formula> (2,034)
C23H32N2O2

>  <MolWeight> (2,034)
368.51238

>  <Cat> (2,034)
S8771

>  <Name> (2,034)
IDF-11774

>  <Synonyms> (2,034)
N/A

>  <Target> (2,034)
HIF

>  <Form> (2,034)
Free Base

>  <CAS> (2,034)
1429054-28-3

>  <URL> (2,034)
http://www.selleckchem.com/products/idf-11774.html

$$$$
S9007 2'-Deoxyguanosine monohydrate.cdx
csChFnd80/03062013462D

 19 21  0  0  0  0  0  0  0  0999 V2000
    7.7229    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8689    1.3924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7361    2.2150    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4046    1.7821    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9723    0.4505    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5818    2.9144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4043    4.0473    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7357    3.6148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9714    5.3787    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7941    6.5115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9709    7.6439    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6396    7.2109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4323    7.9106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4323    9.3106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2147    7.2104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.8150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.1150    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4277    5.1106    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6399    5.8109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  1  1  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  3  8  1  0  0  0  0
  7  9  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 18 19  1  0  0  0  0
 12 19  2  0  0  0  0
  9 19  1  0  0  0  0
M  END
>  <Mol_ID> (2,035)
4295

>  <Formula> (2,035)
C10H13N5O4

>  <MolWeight> (2,035)
267.24132

>  <Cat> (2,035)
S9007

>  <Name> (2,035)
2'-Deoxyguanosine

>  <Form> (2,035)
free base

>  <CAS> (2,035)
961-07-9

$$$$
S9015 Homoharringtonine.cdx
csChFnd80/03062013462D

 40 44  0  0  0  0  0  0  0  0999 V2000
    9.6971    2.8320    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3536    3.1498    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.3382    1.5555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4219    4.0584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8903    3.5289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2274    2.2689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2197    4.5434    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0769    3.7797    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6971    0.3177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7320    1.7060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5466    5.0564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1445    2.8654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2274    0.8807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.9825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1438    5.4521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3536    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9257    6.3833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.1672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8080    2.2689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8169    4.9895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2358    6.6955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8080    0.8807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4477    2.7038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7244    5.8983    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5328    3.6626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4477    0.4292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6504    1.5889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5236    7.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3807    5.4187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0344    6.9630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6497    8.2230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3718    6.3499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4824    9.5776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0950    5.8481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5668    7.7546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5807   10.4082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8505   11.5512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0267   11.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8740    9.8453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.7204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  1  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  1  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4 11  2  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  2  0  0  0  0
  7 15  1  6  0  0  0
  7 11  1  0  0  0  0
  9 16  1  0  0  0  0
 10 12  1  0  0  0  0
 11 17  1  0  0  0  0
 13 18  2  0  0  0  0
 13 16  1  0  0  0  0
 14 19  1  0  0  0  0
 15 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 19 22  2  0  0  0  0
 20 24  1  0  0  0  0
 20 25  2  0  0  0  0
 22 26  1  0  0  0  0
 23 27  1  0  0  0  0
 24 28  1  0  0  0  0
 24 29  1  0  0  0  0
 24 30  1  1  0  0  0
 26 27  1  0  0  0  0
 28 31  1  0  0  0  0
 29 32  1  0  0  0  0
 31 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  2  0  0  0  0
 33 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 36 39  1  0  0  0  0
 34 40  1  0  0  0  0
M  END
>  <Mol_ID> (2,036)
4297

>  <Formula> (2,036)
C29H39NO9

>  <MolWeight> (2,036)
545.62126

>  <Cat> (2,036)
S9015

>  <Name> (2,036)
Homoharringtonine

>  <CAS> (2,036)
26833-87-4

$$$$
S9023 20S-Ginsenoside Rh2.cdx
csChFnd80/03062013462D

 48 52  0  0  0  0  0  0  0  0999 V2000
   10.9354    3.4844    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1564    4.1688    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7143    4.1842    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9354    2.0844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8764    2.4811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1564    5.6309    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5754    4.1842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0354    3.2042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4932    3.4844    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7143    5.6309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7143    1.3998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3543    6.3076    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9354    6.3076    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5754    5.6309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4932    2.0844    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2876    4.1842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1120    4.8065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3543    7.7076    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9354    7.7076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2876    1.3998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0899    3.4844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5754    8.4075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1564    8.4075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9109    9.1932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0899    2.0844    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8709    0.2411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8288    0.2644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7964    7.7076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8688    1.3846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9787    8.4075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6632    2.0844    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.1997    7.7076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6632    3.5076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4265    1.3846    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.4208    8.4075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1997    6.3076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4265    4.2078    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2057    2.0844    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4265    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2057    3.5076    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4265    5.6309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2211    6.2844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9910    5.4054    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7132    6.8676    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6143    6.6654    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0143    0.9411    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  1  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  6  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 45  1  6  0  0  0
  4 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 46  1  1  0  0  0
  7 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  1  0  0  0
 10 13  1  0  0  0  0
 11 15  1  0  0  0  0
 12 18  1  0  0  0  0
 12 14  1  0  0  0  0
 12 47  1  6  0  0  0
 13 19  1  1  0  0  0
 15 20  1  0  0  0  0
 15 48  1  6  0  0  0
 16 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 23  1  6  0  0  0
 18 24  1  1  0  0  0
 20 25  1  0  0  0  0
 20 26  1  0  0  0  0
 20 27  1  0  0  0  0
 21 25  1  0  0  0  0
 22 28  1  0  0  0  0
 25 29  1  1  0  0  0
 28 30  1  0  0  0  0
 31 29  1  1  0  0  0
 30 32  2  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
 32 35  1  0  0  0  0
 32 36  1  0  0  0  0
 33 37  1  0  0  0  0
 34 38  1  0  0  0  0
 34 39  1  6  0  0  0
 37 40  1  0  0  0  0
 37 41  1  1  0  0  0
 38 42  1  1  0  0  0
 38 40  1  0  0  0  0
 40 43  1  6  0  0  0
 41 44  1  0  0  0  0
M  END
>  <Mol_ID> (2,037)
4300

>  <Formula> (2,037)
C36H62O8

>  <MolWeight> (2,037)
622.87268

>  <Cat> (2,037)
S9023

>  <Name> (2,037)
20S-Ginsenoside Rh2

>  <Form> (2,037)
free base

>  <CAS> (2,037)
78214-33-2

$$$$
S9031 Gambogenic acid.cdx
csChFnd80/03062013462D

 46 50  0  0  0  0  0  0  0  0999 V2000
   12.1266    3.5018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1266    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3438    1.3994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5545    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5545    3.5018    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3438    4.2048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9159    4.2048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7052    3.5018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7052    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9159    1.3994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4879    4.2048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2772    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4879    1.3994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9159    5.6044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7052    6.3008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7052    7.7002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9159    8.3968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4945    8.3968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9159    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3438    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7717    1.3994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9824    2.1024    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.7912    5.0576    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.9824    3.5018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1996    4.2048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9156    5.5392    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.9156    6.9387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2736    8.2926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2695    7.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6113    6.4961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0882    6.2747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8759    6.9741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8776    8.3708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6654    9.0701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9351    3.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0601    1.3994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8494    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0601    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6387    1.3994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4214    2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2107    1.3994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2107    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0856    9.0715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0856   10.4715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.2982    8.3714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  1  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  2  1  0  0  0  0
  8 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13  9  1  0  0  0  0
  7 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 10 19  1  0  0  0  0
  3 20  2  0  0  0  0
  4 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 24  1  0  0  0  0
 24 23  1  0  0  0  0
 24 25  2  0  0  0  0
  5 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 23 30  1  0  0  0  0
 30 27  1  0  0  0  0
 23 31  1  6  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 33 44  1  0  0  0  0
 22 35  1  1  0  0  0
 26 35  1  6  0  0  0
 12 36  2  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  5 23  1  0  0  0  0
 44 45  2  0  0  0  0
 44 46  1  0  0  0  0
M  END
>  <Mol_ID> (2,038)
4303

>  <Formula> (2,038)
C38H46O8

>  <MolWeight> (2,038)
630.76704

>  <Cat> (2,038)
S9031

>  <Name> (2,038)
Gambogenic acid

>  <Form> (2,038)
free base

>  <CAS> (2,038)
173932-75-7

$$$$
S9043 6-Shogaol.cdx
csChFnd80/03062013462D

 20 20  0  0  0  0  0  0  0  0999 V2000
    3.6240    4.1902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6240    2.7959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4149    4.8883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8303    4.8867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4186    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2010    4.1874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0319    4.1930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2159    2.7943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4186    0.7002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2500    4.8963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2058    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4598    4.1977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2500    6.2996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6738    4.8986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8857    4.1989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0987    4.8992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3111    4.1992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5238    4.8994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7364    4.1993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6  8  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
 13 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (2,039)
4307

>  <Formula> (2,039)
C17H24O3

>  <MolWeight> (2,039)
276.37066

>  <Cat> (2,039)
S9043

>  <Name> (2,039)
6-Shogaol

>  <Form> (2,039)
free base

>  <CAS> (2,039)
555-66-8

$$$$
S9052 Auraptene.cdx
csChFnd80/03062013462D

 22 23  0  0  0  0  0  0  0  0999 V2000
   13.3382    2.1191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3382    0.7003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1251    2.8125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5513    2.8125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1251    0.0015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5513    0.0015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7644    2.1191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9121    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7643    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6997    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9767    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2747    0.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    0.0003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
M  END
>  <Mol_ID> (2,040)
4313

>  <Formula> (2,040)
C19H22O3

>  <MolWeight> (2,040)
298.37618

>  <Cat> (2,040)
S9052

>  <Name> (2,040)
Auraptene

>  <Form> (2,040)
free base

>  <CAS> (2,040)
495-02-3

$$$$
S9057 Sinigrin.cdx
csChFnd80/03062013462D

 23 22  0  0  0  0  0  0  0  0999 V2000
    4.8369    3.5228    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6376    4.2021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8563    2.1132    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0494    4.2228    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4312    3.4771    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6497    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0688    1.4132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0494    5.6277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4510    2.0827    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2188    4.1771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8348    6.3289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2597    6.3264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2386    1.3827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8348    7.7277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2597    7.7277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6219    8.4280    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.4716    8.4273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4094    9.1280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3217    9.6401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9217    7.2152    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.2209    7.2717    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  6  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  1  0  0  0
  6 11  1  1  0  0  0
  6  9  1  0  0  0  0
  8 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  6  0  0  0
 10 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
 18 21  2  0  0  0  0
 18 22  1  0  0  0  0
M  END
>  <Mol_ID> (2,041)
4318

>  <Formula> (2,041)
C10H16KNO9S2

>  <MolWeight> (2,041)
397.46364

>  <Cat> (2,041)
S9057

>  <Name> (2,041)
Sinigrin

>  <Form> (2,041)
free base

>  <CAS> (2,041)
3952-98-5

$$$$
S9061 Hydroxy safflor yellow A.cdx
csChFnd80/03062013462D

 43 46  0  0  0  0  0  0  0  0999 V2000
    3.6407   11.7771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4277   11.0780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4268    9.6780    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2139    8.9788    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0019    9.6796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2129    7.5788    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    6.8796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.8780    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4239    5.4780    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6378    7.5771    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    6.8763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8488    5.4763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6359    4.7771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0607    4.7755    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.1601    3.7036    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6380    2.3877    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0166    2.1437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7374    1.3159    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2153    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3588    1.5599    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4582    0.4881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8809    2.8758    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5023    3.1199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6017    2.0481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7815    3.9477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9599    3.7024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2737    5.4747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4856    4.7738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.8747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4875    7.5738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.8730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9124    7.5722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1246    6.8709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3328    7.5685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5414    6.8707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5414    5.4745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7485    4.7776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3320    4.7763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1246    5.4762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4885    8.9738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0627    7.5755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0636    8.9755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6387    8.9771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  3 43  1  0  0  0  0
  4  5  1  6  0  0  0
  4  6  1  0  0  0  0
  6  7  1  1  0  0  0
  6  8  1  0  0  0  0
  8  9  1  6  0  0  0
  8 10  1  0  0  0  0
 10 11  1  1  0  0  0
 10 43  1  0  0  0  0
 11 12  2  0  0  0  0
 11 41  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 15 16  1  0  0  0  0
 15 25  1  1  0  0  0
 16 17  1  6  0  0  0
 16 18  1  0  0  0  0
 18 19  1  1  0  0  0
 18 20  1  0  0  0  0
 20 21  1  6  0  0  0
 20 22  1  0  0  0  0
 22 23  1  1  0  0  0
 22 25  1  0  0  0  0
 23 24  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 29 30  1  0  0  0  0
 29 41  1  0  0  0  0
 30 31  1  0  0  0  0
 30 40  2  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 39  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  2  0  0  0  0
 41 42  2  0  0  0  0
M  END
>  <Mol_ID> (2,042)
4322

>  <Formula> (2,042)
C27H32O16

>  <MolWeight> (2,042)
612.53338

>  <Cat> (2,042)
S9061

>  <Name> (2,042)
Hydroxy safflor yellow A

>  <Form> (2,042)
free base

>  <CAS> (2,042)
78281-02-4

$$$$
S9063 Harringtonine.cdx
csChFnd80/03062013462D

 39 43  0  0  0  0  0  0  0  0999 V2000
    7.8853    2.8208    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5234    3.1615    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4689    1.5405    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6132    4.0038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9061    3.7931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4125    2.2865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4248    4.5741    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8441    0.2972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8671    1.7206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7214    5.0674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1391    3.0889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4173    0.8795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2435    3.0037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2123    5.2741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4754    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0669    6.4241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1797    0.2153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0213    2.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2123    6.6950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4146    6.8032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0084    0.9097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7041    2.7658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0093    7.3895    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4342    7.4004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6642    0.4968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8590    1.6541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3124    6.1825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7124    8.6074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7968    8.0895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    6.1825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0124    9.8198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7124   11.0323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6124    9.8198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    3.7576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0124   12.2447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2405    3.7221    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  1  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  2  0  0  0  0
  7 14  1  6  0  0  0
  7 10  1  0  0  0  0
  8 15  1  0  0  0  0
  9 11  1  0  0  0  0
 10 16  1  0  0  0  0
 12 17  2  0  0  0  0
 12 15  1  0  0  0  0
 13 18  1  0  0  0  0
 14 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 21  2  0  0  0  0
 19 23  1  0  0  0  0
 19 24  2  0  0  0  0
 21 25  1  0  0  0  0
 22 26  1  0  0  0  0
 23 27  1  0  0  0  0
 23 28  1  0  0  0  0
 23 29  1  6  0  0  0
 25 26  1  0  0  0  0
 27 30  1  0  0  0  0
 28 31  1  0  0  0  0
 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  2  0  0  0  0
 32 35  1  0  0  0  0
 32 36  1  0  0  0  0
 32 37  1  0  0  0  0
 33 38  1  0  0  0  0
  2 39  1  1  0  0  0
M  END
>  <Mol_ID> (2,043)
4324

>  <Formula> (2,043)
C28H37NO9

>  <MolWeight> (2,043)
531.59468

>  <Cat> (2,043)
S9063

>  <Name> (2,043)
Harringtonine

>  <Form> (2,043)
free base

>  <CAS> (2,043)
26833-85-2

$$$$
S9067 Pseudoprotodioscin.cdx
csChFnd80/03062013462D

 77 85  0  0  0  0  0  0  0  0999 V2000
   14.8030   10.0211    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.8030    8.5226    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.1185   10.3873    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.5446   10.7763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8030   11.2224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5446    7.8477    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.1528    8.1107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9765    9.2776    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.8849   11.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2861   10.0211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2861    8.5226    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.5446    6.3262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3148    9.7810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2233   11.2224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3586   12.8582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9706    7.8477    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.2861    5.5598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2872   12.1490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9706    6.3262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7009    8.5226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9935    9.1061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6029   11.6799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7009    5.5598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3967    7.8477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6552   12.5608    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3967    6.3262    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   22.9709   12.1261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3692   13.9336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2185    5.6283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.2339   10.7420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0171    6.3262    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   24.5837   10.3072    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8504    5.6283    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0171    7.7332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.8812    8.9229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.6020   11.2681    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6148    6.3262    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8504    4.2212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8847    8.3967    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   26.2540    8.4883    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   26.9518   10.8677    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   25.2816   12.6180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6148    7.7332    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4137    5.5941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6493    3.5463    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8847    9.7810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2722    9.4950    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   26.5172    7.1499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9814   11.7714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4137    8.4310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6836    2.1393    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4137    4.1869    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0516   10.5360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.6220    9.1403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.8212    6.7380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4137    9.8039    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4824    1.3727    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9076    1.4986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1896    3.4891    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2470   10.5131    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6148   10.5131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2470    2.0821    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4824    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2470   11.9087    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0801    9.8039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6148   11.9087    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0801    1.3727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4137   12.5608    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0801   12.6752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7932   12.6523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3909   13.9336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8030    7.1728    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5922   11.4512    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5446    8.9917    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.9374    8.2594    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2861    7.3215    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  1  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 73  1  6  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 74  1  6  0  0  0
  4 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 75  1  1  0  0  0
  7  8  1  0  0  0  0
  8 13  1  0  0  0  0
  8 76  1  6  0  0  0
  9 14  2  0  0  0  0
  9 15  1  0  0  0  0
 10 11  1  0  0  0  0
 11 16  1  0  0  0  0
 11 77  1  6  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 14 18  1  0  0  0  0
 16 19  1  0  0  0  0
 16 20  1  0  0  0  0
 16 21  1  1  0  0  0
 17 19  2  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 20 24  1  0  0  0  0
 22 25  1  0  0  0  0
 23 26  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  1  0  0  0
 26 29  1  0  0  0  0
 27 30  1  0  0  0  0
 31 29  1  1  0  0  0
 32 30  1  1  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
 32 35  1  0  0  0  0
 32 36  1  0  0  0  0
 33 37  1  0  0  0  0
 33 38  1  6  0  0  0
 34 39  1  0  0  0  0
 35 40  1  0  0  0  0
 36 41  1  0  0  0  0
 36 42  1  6  0  0  0
 37 43  1  0  0  0  0
 37 44  1  1  0  0  0
 45 38  1  1  0  0  0
 39 46  1  1  0  0  0
 39 43  1  0  0  0  0
 40 47  1  0  0  0  0
 40 48  1  1  0  0  0
 41 49  1  1  0  0  0
 41 47  1  0  0  0  0
 43 50  1  6  0  0  0
 45 51  1  0  0  0  0
 45 52  1  0  0  0  0
 46 53  1  0  0  0  0
 47 54  1  6  0  0  0
 48 55  1  0  0  0  0
 56 50  1  1  0  0  0
 51 57  1  0  0  0  0
 51 58  1  6  0  0  0
 52 59  1  0  0  0  0
 56 60  1  0  0  0  0
 56 61  1  0  0  0  0
 57 62  1  0  0  0  0
 57 63  1  6  0  0  0
 59 64  1  6  0  0  0
 59 62  1  0  0  0  0
 60 65  1  0  0  0  0
 60 66  1  6  0  0  0
 61 67  1  0  0  0  0
 62 68  1  1  0  0  0
 65 69  1  0  0  0  0
 65 70  1  6  0  0  0
 67 71  1  6  0  0  0
 67 69  1  0  0  0  0
 69 72  1  1  0  0  0
M  END
>  <Mol_ID> (2,044)
4328

>  <Formula> (2,044)
C51H82O21

>  <MolWeight> (2,044)
1031.18418

>  <Cat> (2,044)
S9067

>  <Name> (2,044)
Pseudoprotodioscin

>  <Form> (2,044)
free base

>  <CAS> (2,044)
102115-79-7

$$$$
S9070 Isoxanthohumol.cdx
csChFnd80/03062013462D

 26 28  0  0  0  0  0  0  0  0999 V2000
    3.6442    4.8513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6442    6.2402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4412    4.1350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8471    4.1350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4412    6.9565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8471    6.9565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2383    4.8513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4412    2.7419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0500    4.8513    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2383    6.2402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4412    8.3452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0500    6.2402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8471    8.3452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2382    2.0653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2574    4.1350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6442    9.0218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2382    0.6766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2574    2.7816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4603    4.8513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0353    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4412    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4603    2.0653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6633    4.1350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6633    2.7816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8662    2.0653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  2  0  0  0  0
  7 14  1  0  0  0  0
  7 10  1  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  1  0  0  0
  9 12  1  0  0  0  0
 11 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 19  2  0  0  0  0
 16 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 20 24  2  0  0  0  0
 23 25  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
>  <Mol_ID> (2,045)
4331

>  <Formula> (2,045)
C21H22O5

>  <MolWeight> (2,045)
354.39638

>  <Cat> (2,045)
S9070

>  <Name> (2,045)
Isoxanthohumol

>  <Form> (2,045)
free base

>  <CAS> (2,045)
70872-29-6

$$$$
S9072 Sweroside.cdx
csChFnd80/03062013462D

 26 28  0  0  0  0  0  0  0  0999 V2000
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4248    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4248    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2123    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8498    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0621    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9118    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    6.3002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9118    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.9000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  2  0  0  0  0
  8  1  1  0  0  0  0
 11  1  1  0  0  0  0
  2 10  1  1  0  0  0
  3  2  1  0  0  0  0
  5  2  1  0  0  0  0
  4  3  1  0  0  0  0
  3 18  1  6  0  0  0
  4 19  1  1  0  0  0
  9  4  1  0  0  0  0
 12  5  1  0  0  0  0
  6 14  1  0  0  0  0
  6 10  1  1  0  0  0
  6 13  1  0  0  0  0
 13  7  1  0  0  0  0
 14  8  1  0  0  0  0
 23  8  1  0  0  0  0
  8 26  1  1  0  0  0
  9 12  1  0  0  0  0
  9 21  1  6  0  0  0
 15 11  1  0  0  0  0
 17 11  2  0  0  0  0
 12 24  1  1  0  0  0
 14 16  1  6  0  0  0
 22 15  1  0  0  0  0
 20 16  2  0  0  0  0
 23 22  1  0  0  0  0
 25 24  1  0  0  0  0
M  END
>  <Mol_ID> (2,046)
4333

>  <Formula> (2,046)
C16H22O9

>  <MolWeight> (2,046)
358.34048

>  <Cat> (2,046)
S9072

>  <Name> (2,046)
Sweroside

>  <Form> (2,046)
free base

>  <CAS> (2,046)
14215-86-2

$$$$
S9073 Lithospermoside.cdx
csChFnd80/03062013462D

 24 25  0  0  0  0  0  0  0  0999 V2000
    4.1307    5.0506    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2211    3.9751    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8313    4.2347    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6463    6.3682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9882    3.4915    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.5093    4.8071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3762    5.5445    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2754    6.6040    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9911    2.0974    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2101    4.1938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4211    3.4901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7852    6.9963    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4119    2.0901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9977    6.2963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1976    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2101    5.5963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6907    2.6562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9182    3.1734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.8017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7787    1.3974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7976    7.9199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1976    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6975    8.9924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6097    3.2471    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  1  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  1  0  0  0
  7  8  1  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
 10  5  1  0  0  0  0
 11 10  1  0  0  0  0
 12 14  3  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15  9  1  0  0  0  0
 16 10  2  0  0  0  0
  2 17  1  6  0  0  0
  3 18  1  1  0  0  0
  7 19  1  6  0  0  0
  9 20  1  6  0  0  0
  8 21  1  1  0  0  0
 15 22  1  1  0  0  0
 23 21  1  0  0  0  0
  3  7  1  0  0  0  0
 11 13  2  0  0  0  0
  5 24  1  6  0  0  0
M  END
>  <Mol_ID> (2,047)
4334

>  <Formula> (2,047)
C14H19NO8

>  <MolWeight> (2,047)
329.30256

>  <Cat> (2,047)
S9073

>  <Name> (2,047)
Lithospermoside

>  <Form> (2,047)
free base

>  <CAS> (2,047)
63492-69-3

$$$$
S9078 Epigoitrin.cdx
csChFnd80/03062013462D

  8  8  0  0  0  0  0  0  0  0999 V2000
    3.4213    0.8293    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2829    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9712    2.1655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6802    0.1512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2020    0.8629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5982    2.1655    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8492    0.9216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.1646    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  2  0  0  0  0
  5  6  1  0  0  0  0
M  END
>  <Mol_ID> (2,048)
4339

>  <Formula> (2,048)
C5H7NOS

>  <MolWeight> (2,048)
129.18018

>  <Cat> (2,048)
S9078

>  <Name> (2,048)
Epigoitrin

>  <Form> (2,048)
free base

>  <CAS> (2,048)
1072-93-1

$$$$
S9080 Anhydroicaritin.cdx
csChFnd80/03062013462D

 27 29  0  0  0  0  0  0  0  0999 V2000
    1.2124    3.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    3.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    4.1999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6993    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6993    5.5997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.2998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    5.5997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9117    6.2998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1201    5.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.5997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.2998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.6998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.3998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.3998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 20 21  1  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  7 11  2  0  0  0  0
  3 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
 17 20  1  0  0  0  0
  1 22  1  0  0  0  0
  6 23  1  0  0  0  0
 24 23  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
M  END
>  <Mol_ID> (2,049)
4341

>  <Formula> (2,049)
C21H20O6

>  <MolWeight> (2,049)
368.3799

>  <Cat> (2,049)
S9080

>  <Name> (2,049)
Anhydroicaritin

>  <Form> (2,049)
free base

>  <CAS> (2,049)
118525-40-9

$$$$
S9084 Rhoifolin.cdx
csChFnd80/03062013462D

 41 45  0  0  0  0  0  0  0  0999 V2000
   10.9119    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    9.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    9.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.9741    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    8.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.1865    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    7.7000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   10.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  2  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7  9  2  0  0  0  0
  8 14  1  0  0  0  0
  8 11  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  2  0  0  0  0
 17 14  1  1  0  0  0
 15 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 22  2  0  0  0  0
 20 23  1  6  0  0  0
 20 24  1  0  0  0  0
 21 25  1  0  0  0  0
 22 26  1  0  0  0  0
 27 23  1  1  0  0  0
 24 28  1  0  0  0  0
 24 29  1  1  0  0  0
 25 30  1  1  0  0  0
 25 28  1  0  0  0  0
 27 31  1  0  0  0  0
 27 32  1  0  0  0  0
 28 33  1  6  0  0  0
 30 34  1  0  0  0  0
 31 35  1  0  0  0  0
 31 36  1  6  0  0  0
 32 37  1  0  0  0  0
 35 38  1  0  0  0  0
 35 39  1  6  0  0  0
 37 40  1  6  0  0  0
 37 38  1  0  0  0  0
 38 41  1  1  0  0  0
M  END
>  <Mol_ID> (2,050)
4345

>  <Formula> (2,050)
C27H30O14

>  <MolWeight> (2,050)
578.5187

>  <Cat> (2,050)
S9084

>  <Name> (2,050)
Rhoifolin

>  <Form> (2,050)
free base

>  <CAS> (2,050)
17306-46-6

$$$$
S9085 Corynoline.cdx
csChFnd80/03062013462D

 28 33  0  0  0  0  0  0  0  0999 V2000
    9.4460    2.1204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6523    2.8169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2348    2.8196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2348    4.2169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0215    4.9175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7970    4.2105    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0319    2.1251    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7970    2.8015    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8244    0.0126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0319    0.7098    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6189    0.7086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6061    2.1139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3977    2.8116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3915    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1791    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1760    2.1062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8304    2.5442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8313    0.2571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4381    4.9117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6523    4.2231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6357    5.2065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1023    6.4310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7183    6.2757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6036    3.4905    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2507    1.4215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2521    0.0054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6023    4.9002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  1  2  2  0  0  0  0
  2 21  1  0  0  0  0
  3  7  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
 20  4  1  0  0  0  0
  5  6  1  0  0  0  0
  6  8  1  0  0  0  0
  6 28  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 26  1  6  0  0  0
  8 12  1  0  0  0  0
  8 25  1  6  0  0  0
 11  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 27  1  1  0  0  0
 11 14  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 16  2  0  0  0  0
 15 14  2  0  0  0  0
 15 16  1  0  0  0  0
 19 15  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 20 21  2  0  0  0  0
 24 20  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (2,051)
4346

>  <Formula> (2,051)
C21H21NO5

>  <MolWeight> (2,051)
367.39514

>  <Cat> (2,051)
S9085

>  <Name> (2,051)
Corynoline

>  <Form> (2,051)
free base

>  <CAS> (2,051)
18797-79-0

$$$$
S9093 Nardosinone.cdx
csChFnd80/03062013462D

 20 22  0  0  0  0  0  0  0  0999 V2000
    5.3109    5.7090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8830    4.4304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8406    3.4939    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6360    4.1893    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9221    5.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8406    2.0958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6354    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4265    2.0979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2102    1.3957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2077    4.1887    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4206    3.4887    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6354    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2076    5.5887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4206    4.8887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6360    2.7893    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8406    4.8939    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7097    6.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9221    6.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  8 13  1  0  0  0  0
  3  6  1  0  0  0  0
  4 13  1  0  0  0  0
  7 14  2  0  0  0  0
 12 15  1  1  0  0  0
 13 16  1  1  0  0  0
  4 17  1  1  0  0  0
  3 18  1  1  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
M  END
>  <Mol_ID> (2,052)
4354

>  <Formula> (2,052)
C15H22O3

>  <MolWeight> (2,052)
250.33338

>  <Cat> (2,052)
S9093

>  <Name> (2,052)
Nardosinone

>  <Form> (2,052)
free base

>  <CAS> (2,052)
23720-80-1

$$$$

csChFnd80/03062013462D

 25 28  0  0  0  0  0  0  0  0999 V2000
    3.5543    4.1637    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5543    2.7637    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6490    1.8909    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0139    2.2023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6212    3.4637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0139    4.7250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6490    5.0366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2229    4.5964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    3.4637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2229    2.3311    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6593    6.8588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0117    7.2211    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2970    5.5065    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0017    6.2311    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3640    7.5834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7202    1.2362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7903    0.9997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1920    1.4114    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2865    0.5386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8979    5.5571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3640    8.9834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7640    7.5834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3375    6.4015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3037    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  6  0  0  0
  1  7  1  6  0  0  0
  1  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  2  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13  1  1  0  0  0  0
 12 14  1  0  0  0  0
 14  6  1  0  0  0  0
 12 15  1  1  0  0  0
 14 15  1  1  0  0  0
  4 16  1  0  0  0  0
 10 17  1  1  0  0  0
  2 18  1  1  0  0  0
  3 19  1  1  0  0  0
 13 20  1  6  0  0  0
 15 21  1  0  0  0  0
 15 22  1  0  0  0  0
  7 23  2  0  0  0  0
  9 24  1  0  0  0  0
 16 25  1  0  0  0  0
M  END
>  <Mol_ID> (2,053)
4361

>  <Formula> (2,053)
C20H28O5

>  <MolWeight> (2,053)
348.43332

>  <Cat> (2,053)
S9101

>  <Name> (2,053)
Ingenol

>  <Form> (2,053)
free base

>  <CAS> (2,053)
30220-46-3

$$$$
S9102 Magnolin.cdx
csChFnd80/03062013462D

 32 35  0  0  0  0  0  0  0  0999 V2000
    8.4497    4.3088    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1257    4.7469    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2801    5.4352    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2953    3.6205    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.6801    5.4352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4618    6.5741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1136    2.4816    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4711    5.4261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8953    3.6205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4497    2.9088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1257    6.1469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7751    4.2206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7756    6.6308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3813    4.2206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3788    6.6455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1965    2.4102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7904    2.4102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0863    3.6296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1941    4.8351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7908    4.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8801    5.4261    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4803    7.8514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4792    3.0012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0944    1.2047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6953    3.6296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5754    6.6304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7851    9.0555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8702    3.0012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7899    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7823    3.8708    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7931    5.1849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
 10  1  1  0  0  0  0
  1 31  1  6  0  0  0
  4  2  1  0  0  0  0
 11  2  1  0  0  0  0
  2 32  1  6  0  0  0
  3  5  1  6  0  0  0
  6  3  1  0  0  0  0
  4  9  1  6  0  0  0
  4  7  1  0  0  0  0
 14  5  2  0  0  0  0
 15  5  1  0  0  0  0
  6 11  1  0  0  0  0
  7 10  1  0  0  0  0
  8 13  1  0  0  0  0
 21  8  1  0  0  0  0
 12  8  2  0  0  0  0
 16  9  2  0  0  0  0
 19  9  1  0  0  0  0
 12 14  1  0  0  0  0
 23 12  1  0  0  0  0
 13 15  2  0  0  0  0
 22 13  1  0  0  0  0
 17 16  1  0  0  0  0
 24 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 20  1  0  0  0  0
 25 18  1  0  0  0  0
 20 19  2  0  0  0  0
 26 21  1  0  0  0  0
 27 22  1  0  0  0  0
 28 23  1  0  0  0  0
 29 24  1  0  0  0  0
 30 25  1  0  0  0  0
M  END
>  <Mol_ID> (2,054)
4362

>  <Formula> (2,054)
C23H28O7

>  <MolWeight> (2,054)
416.46422

>  <Cat> (2,054)
S9102

>  <Name> (2,054)
Magnolin

>  <CAS> (2,054)
31008-18-1

$$$$
S9107 Glycitein.cdx
csChFnd80/03062013462D

 21 23  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 11  2  0  0  0  0
  9 13  1  0  0  0  0
  9 10  1  0  0  0  0
 10 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  2  0  0  0  0
 13 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (2,055)
4365

>  <Formula> (2,055)
C16H12O5

>  <MolWeight> (2,055)
284.26348

>  <Cat> (2,055)
S9107

>  <Name> (2,055)
Glycitein

>  <Form> (2,055)
free base

>  <CAS> (2,055)
40957-83-3

$$$$
S9108 Timosaponin A3.cdx
csChFnd80/03062013462D

 58 65  0  0  0  0  0  0  0  0999 V2000
   15.7220    9.6037    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.0980   10.0442    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.7220    8.1822    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.5938   10.3010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7220   10.9798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9143    8.9068    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.9601   11.1448    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5113    7.5217    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.0980    7.7876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2728    9.6037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2901    9.3471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2901   10.7505    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.4741   12.4106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2728    8.2005    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.5113    6.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1175   12.1698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6795   10.3387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0806    7.5217    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.2728    5.4487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0558   13.0112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7256   11.2534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0806    6.0998    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8239    8.1822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0989    8.9893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3573   12.6255    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8239    5.4487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5763    7.5217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3414   13.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5763    6.0998    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4114    5.4487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2464    6.0998    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0265    5.4487    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2924    7.4573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0080    4.1093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8800    6.1273    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0998    8.2005    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8616    3.4582    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8616    7.5217    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5773    5.4487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0722    9.6313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6416    4.2285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8800    2.0823    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6233    8.2280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8800   10.3010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4492    3.5315    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6691    1.4035    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9807    1.4035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4766    2.0823    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1925    4.2285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6691    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1925    1.4035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4925   11.1631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7680    6.7787    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.5930    7.7876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5571    8.7784    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2728    6.9163    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0989    4.5496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  1  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 53  1  6  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 54  1  6  0  0  0
  4 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6  9  1  0  0  0  0
  6 55  1  6  0  0  0
  7 12  1  0  0  0  0
  7 13  1  6  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 56  1  1  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 12 16  1  1  0  0  0
 12 17  1  6  0  0  0
 14 18  1  0  0  0  0
 14 57  1  6  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 23  1  0  0  0  0
 18 24  1  1  0  0  0
 19 22  1  0  0  0  0
 20 25  1  0  0  0  0
 21 25  1  0  0  0  0
 22 26  1  0  0  0  0
 22 58  1  1  0  0  0
 23 27  1  0  0  0  0
 25 28  1  6  0  0  0
 26 29  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  1  0  0  0
 31 30  1  1  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 32 34  1  6  0  0  0
 32 35  1  0  0  0  0
 33 36  1  0  0  0  0
 37 34  1  1  0  0  0
 35 38  1  0  0  0  0
 35 39  1  1  0  0  0
 36 40  1  1  0  0  0
 36 38  1  0  0  0  0
 37 41  1  0  0  0  0
 37 42  1  0  0  0  0
 38 43  1  1  0  0  0
 40 44  1  0  0  0  0
 41 45  1  0  0  0  0
 42 46  1  0  0  0  0
 42 47  1  6  0  0  0
 45 48  1  0  0  0  0
 45 49  1  1  0  0  0
 46 50  1  1  0  0  0
 46 48  1  0  0  0  0
 48 51  1  6  0  0  0
 49 52  1  0  0  0  0
M  END
>  <Mol_ID> (2,056)
4366

>  <Formula> (2,056)
C39H64O13

>  <MolWeight> (2,056)
740.91766

>  <Cat> (2,056)
S9108

>  <Name> (2,056)
Timosaponin A3

>  <Form> (2,056)
free base

>  <CAS> (2,056)
41059-79-4

$$$$
S9110 Morin.cdx
csChFnd80/03062013462D

 22 24  0  0  0  0  0  0  0  0999 V2000
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7 11  2  0  0  0  0
  9 12  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  2  0  0  0  0
 18 21  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (2,057)
4368

>  <Formula> (2,057)
C15H10O7

>  <MolWeight> (2,057)
302.2357

>  <Cat> (2,057)
S9110

>  <Name> (2,057)
Morin

>  <Form> (2,057)
free base

>  <CAS> (2,057)
480-16-0

$$$$
S9114 Polyphyllin I.cdx
csChFnd80/03062013462D

 65 73  0  0  0  0  0  0  0  0999 V2000
   12.1362   10.6052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1362    9.2065    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3470    8.5037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5648    9.2065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5648   10.6052    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3470   11.3011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7686    8.5037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9865    9.2065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9865   10.6052    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.7686   11.3011    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.2041   11.3011    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.2041   12.7067    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.9865   13.4026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7686   12.7067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4081   13.4026    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.6189   12.7067    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.6189   11.3011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4081   14.8013    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.8366   13.4026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8366   14.8013    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5648   12.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2041   14.1054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9183    8.5037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9797    7.6963    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9797    6.2976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.1905    5.5949    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4014    6.2976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.4014    7.6963    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1905    8.3993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7689    8.3993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1905    4.1961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6192    5.5949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7689    5.5949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5510    7.6963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4081   12.0039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7686    9.9024    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.2041    9.9024    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.9865   12.0039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6192    4.1961    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.4014    3.5002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4014    2.0946    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.6192    1.3987    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.8300    2.0946    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.8300    3.5002    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.6192    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0408    4.1961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0408    1.3987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1905    1.3987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5510    4.8989    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2776    5.4696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3381    4.4328    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0341    3.2150    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4049    3.5072    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3381    1.9971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4001    2.5122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9812    4.7877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.7995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2041   15.5041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6189   14.1054    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.1889   14.4390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.1789   15.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8165   16.7812    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.4642   17.1435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4743   16.1536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8065   17.7712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 15 12  1  0  0  0  0
 16 15  1  0  0  0  0
 16 17  1  0  0  0  0
 11 17  1  0  0  0  0
 19 20  1  0  0  0  0
 20 18  1  0  0  0  0
  5 21  1  1  0  0  0
 12 22  1  1  0  0  0
  2 23  1  1  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 24  1  0  0  0  0
 28 23  1  1  0  0  0
 24 30  1  1  0  0  0
 26 31  1  1  0  0  0
 27 32  1  6  0  0  0
 25 33  1  6  0  0  0
 30 34  1  0  0  0  0
 15 35  1  6  0  0  0
 15 18  1  0  0  0  0
 10 36  1  6  0  0  0
 11 37  1  6  0  0  0
  9 38  1  1  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 39  1  0  0  0  0
 39 32  1  1  0  0  0
 42 45  1  1  0  0  0
 44 46  1  6  0  0  0
 43 47  1  6  0  0  0
 41 48  1  6  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 49  1  0  0  0  0
 56 57  1  0  0  0  0
 49 33  1  1  0  0  0
 52 54  1  1  0  0  0
 53 55  1  6  0  0  0
 51 56  1  6  0  0  0
 18 58  1  6  0  0  0
 16 59  1  6  0  0  0
 16 19  1  0  0  0  0
 20 60  1  6  0  0  0
 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
 62 63  1  0  0  0  0
 63 64  1  0  0  0  0
 20 64  1  1  0  0  0
 62 65  1  1  0  0  0
M  END
>  <Mol_ID> (2,058)
4372

>  <Formula> (2,058)
C44H70O16

>  <MolWeight> (2,058)
855.017

>  <Cat> (2,058)
S9114

>  <Name> (2,058)
Polyphyllin I

>  <Form> (2,058)
free base

>  <CAS> (2,058)
50773-41-6

$$$$
S9115 Wogonoside.cdx
csChFnd80/03062013462D

 33 36  0  0  0  0  0  0  0  0999 V2000
    8.4871    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4871    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  6  1  1  0  0  0  0
 13  1  1  0  0  0  0
  2  5  1  0  0  0  0
  9  2  1  0  0  0  0
  2 18  1  1  0  0  0
  7  3  1  0  0  0  0
 15  3  1  0  0  0  0
  4 16  1  1  0  0  0
  5  4  1  0  0  0  0
  8  4  1  0  0  0  0
 10  6  1  0  0  0  0
 19  7  2  0  0  0  0
  7 12  1  0  0  0  0
 11  8  1  0  0  0  0
  8 22  1  6  0  0  0
  9 23  1  6  0  0  0
  9 11  1  0  0  0  0
 12 10  2  0  0  0  0
 20 10  1  0  0  0  0
 11 24  1  1  0  0  0
 14 13  2  0  0  0  0
 26 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17 14  1  0  0  0  0
 25 15  1  0  0  0  0
 17 15  2  0  0  0  0
 21 18  2  0  0  0  0
 27 18  1  0  0  0  0
 28 20  1  0  0  0  0
 29 20  2  0  0  0  0
 30 26  1  0  0  0  0
 32 28  2  0  0  0  0
 31 29  1  0  0  0  0
 33 31  2  0  0  0  0
 33 32  1  0  0  0  0
M  END
>  <Mol_ID> (2,059)
4373

>  <Formula> (2,059)
C22H20O11

>  <MolWeight> (2,059)
460.3876

>  <Cat> (2,059)
S9115

>  <Name> (2,059)
Wogonoside

>  <Form> (2,059)
free base

>  <CAS> (2,059)
51059-44-0

$$$$
S9120 Scutellarein.cdx
csChFnd80/03062013462D

 21 23  0  0  0  0  0  0  0  0999 V2000
    3.6532    2.7629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6425    4.1628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8710    2.0722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4462    2.0536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    4.8721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    4.8535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0780    2.7814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2284    2.7443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0673    4.1814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8389    6.2720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2177    4.1443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4141    6.2535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2958    2.0907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0214    2.0351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3065    0.6907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5028    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5242    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7206    2.1092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7313    0.7092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9490    0.0185    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  2  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7  9  2  0  0  0  0
  8 14  1  0  0  0  0
  8 11  1  0  0  0  0
 11 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  2  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (2,060)
4376

>  <Formula> (2,060)
C15H10O6

>  <MolWeight> (2,060)
286.2363

>  <Cat> (2,060)
S9120

>  <Name> (2,060)
Scutellarein

>  <CAS> (2,060)
529-53-3

$$$$
S9122 Tectorigenin.cdx
csChFnd80/03062013462D

 22 24  0  0  0  0  0  0  0  0999 V2000
    4.8473    2.1205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8473    0.7132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0651    2.8193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6294    2.8193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6294    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0651    0.0097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2879    2.1205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0651    4.2167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4261    2.1205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6294    4.2167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4261    0.7132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2879    0.7132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5011    2.8193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2130    2.8193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2033    0.0146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5011    4.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7093    2.1205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7093    4.9153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9124    2.8193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9124    4.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1255    4.9153    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 12  2  0  0  0  0
  9 14  1  0  0  0  0
  9 11  1  0  0  0  0
 11 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  2  0  0  0  0
 14 18  1  0  0  0  0
 16 19  2  0  0  0  0
 17 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (2,061)
4378

>  <Formula> (2,061)
C16H12O6

>  <MolWeight> (2,061)
300.26288

>  <Cat> (2,061)
S9122

>  <Name> (2,061)
Tectorigenin

>  <Form> (2,061)
free base

>  <CAS> (2,061)
548-77-6

$$$$
S9125 Apigetrin.cdx
csChFnd80/03062013462D

 31 34  0  0  0  0  0  0  0  0999 V2000
   10.9119    2.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    4.9002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    6.3002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    2.1002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.7002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3369    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    0.7002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3369    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499    2.1002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    2.8002    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4250    2.1001    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4250    0.7001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.8001    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0001    2.1001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2002    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    4.9002    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    4.2002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    6.3001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    7.0001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  5 11  2  0  0  0  0
 11 12  1  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 18 19  1  0  0  0  0
 13 19  2  0  0  0  0
 21 20  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  1  6  0  0  0
 22 24  1  0  0  0  0
 24 25  1  1  0  0  0
 24 26  1  0  0  0  0
 26 27  1  6  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  1  0  0  0
 30 31  1  0  0  0  0
 21 29  1  0  0  0  0
  9 20  1  0  0  0  0
M  END
>  <Mol_ID> (2,062)
4380

>  <Formula> (2,062)
C21H20O10

>  <MolWeight> (2,062)
432.3775

>  <Cat> (2,062)
S9125

>  <Name> (2,062)
Apigetrin

>  <Form> (2,062)
free base

>  <CAS> (2,062)
578-74-5

$$$$
S9126 Schizandrol B.cdx
csChFnd80/03062013462D

 31 34  0  0  0  0  0  0  0  0999 V2000
    4.0896    6.3849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0896    5.0327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0828    7.3780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7046    6.6713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0828    4.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7105    4.7518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7186    8.7210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4939    7.3780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3471    8.0661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7233    2.6943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4916    4.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3643    3.3385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3604    9.0794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4838    6.3881    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1348    8.7660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3690    2.3338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4776    5.0255    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0218    2.9591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7581   10.3256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8733    6.2622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3746   10.1292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0068    0.9865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8678    5.1429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0653    3.7602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6790    1.6067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9933    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0754    7.6516    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3523    6.3089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.6713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3582    5.1142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0059    4.7518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  2  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 13  1  0  0  0  0
 10 16  2  0  0  0  0
 11 17  1  0  0  0  0
 12 18  1  0  0  0  0
 12 16  1  0  0  0  0
 13 19  1  0  0  0  0
 14 20  1  6  0  0  0
 14 17  1  0  0  0  0
 15 21  1  0  0  0  0
 16 22  1  0  0  0  0
 17 23  1  6  0  0  0
 17 24  1  1  0  0  0
 18 25  1  0  0  0  0
 19 21  1  0  0  0  0
 22 26  1  0  0  0  0
 14 27  1  1  0  0  0
  4 28  1  0  0  0  0
 28 29  1  0  0  0  0
  6 30  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
>  <Mol_ID> (2,063)
4381

>  <Formula> (2,063)
C23H28O7

>  <MolWeight> (2,063)
416.46422

>  <Cat> (2,063)
S9126

>  <Name> (2,063)
Schizandrol B

>  <Form> (2,063)
free base

>  <CAS> (2,063)
58546-54-6

$$$$
S9127 Carnosol.cdx
csChFnd80/03062013462D

 25 28  0  0  0  0  0  0  0  0999 V2000
    2.4021    3.6845    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5901    4.3953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4004    2.2887    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6433    2.8515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1979    4.3682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7730    3.7084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5602    5.7817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5971    1.6098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2137    1.6065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3279    1.7235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0029    3.4232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0087    3.6984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8022    2.3309    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9611    4.4193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7654    6.5028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0703    6.5779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.2984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5375    0.2349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7148    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9696    5.8192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7681    8.1921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4075    6.6795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8510    5.8835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4033    8.3415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5081    0.8188    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  1  5  1  0  0  0  0
  2  6  2  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 25  1  6  0  0  0
  4 10  1  0  0  0  0
  4 11  2  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7 15  2  0  0  0  0
  7 16  1  0  0  0  0
  8 13  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
 13 10  1  1  0  0  0
 12 17  1  0  0  0  0
 14 20  2  0  0  0  0
 15 21  1  0  0  0  0
 15 20  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
M  END
>  <Mol_ID> (2,064)
4382

>  <Formula> (2,064)
C20H26O4

>  <MolWeight> (2,064)
330.41804

>  <Cat> (2,064)
S9127

>  <Name> (2,064)
Carnosol

>  <Form> (2,064)
free base

>  <CAS> (2,064)
5957-80-2

$$$$
S9132 Harpagide.cdx
csChFnd80/03062013462D

 26 28  0  0  0  0  0  0  0  0999 V2000
    4.8498    5.2802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.9802    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    5.2802    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    3.8802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.9802    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    5.2802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.3802    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    8.0802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.0802    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    7.3802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.4802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   10.1802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    3.8802    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0703    3.1738    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0703    1.7737    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8530    1.0708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.7752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.1858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3932    1.3340    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2219    2.4630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4039    3.6012    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6163    4.3012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2120    0.3809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0703    4.5738    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4039    5.0012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8181    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  6  0  0  0
  3  5  1  0  0  0  0
  5  6  1  1  0  0  0
  5  7  1  0  0  0  0
  7  8  1  6  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  1  0  0  0
 11 12  1  0  0  0  0
  2 10  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 13 18  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 14 21  1  0  0  0  0
 15 19  1  0  0  0  0
 13  1  1  1  0  0  0
 21 22  1  1  0  0  0
 15 23  1  1  0  0  0
 14 24  1  1  0  0  0
 21 25  1  6  0  0  0
 19 26  1  1  0  0  0
M  END
>  <Mol_ID> (2,065)
4386

>  <Formula> (2,065)
C15H24O10

>  <MolWeight> (2,065)
364.34506

>  <Cat> (2,065)
S9132

>  <Name> (2,065)
Harpagide

>  <Form> (2,065)
free base

>  <CAS> (2,065)
1835927

$$$$
S9133 Chicoric acid.cdx
csChFnd80/03062013462D

 34 35  0  0  0  0  0  0  0  0999 V2000
   10.9119    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  6  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7 14  2  0  0  0  0
 10 15  1  0  0  0  0
 10 16  2  0  0  0  0
 13 17  2  0  0  0  0
 15 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
 20 23  2  0  0  0  0
 20 24  1  0  0  0  0
 21 25  1  0  0  0  0
 22 26  2  0  0  0  0
 23 27  1  0  0  0  0
 24 28  2  0  0  0  0
 25 29  2  0  0  0  0
 25 30  1  0  0  0  0
 26 29  1  0  0  0  0
 27 31  2  0  0  0  0
 27 32  1  0  0  0  0
 28 31  1  0  0  0  0
 29 33  1  0  0  0  0
 31 34  1  0  0  0  0
M  END
>  <Mol_ID> (2,066)
4387

>  <Formula> (2,066)
C22H18O12

>  <MolWeight> (2,066)
474.37112

>  <Cat> (2,066)
S9133

>  <Name> (2,066)
Chicoric acid

>  <Form> (2,066)
free base

>  <CAS> (2,066)
70831-56-0

$$$$
S9135 Artemisic acid.cdx
csChFnd80/03062013462D

 19 20  0  0  0  0  0  0  0  0999 V2000
    3.6390    3.5143    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4260    4.2096    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6390    2.0934    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8293    4.2096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2130    3.5143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4260    5.6040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4260    1.3944    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8293    1.3944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0423    3.5143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2130    2.0934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2130    6.3030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6390    6.3030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4260    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0423    2.0934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2818    4.2096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2130    7.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6390    4.9087    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6390    0.6990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 18  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 19  1  6  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  6  0  0  0
  7 10  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 14  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  2  0  0  0  0
M  END
>  <Mol_ID> (2,067)
4389

>  <Formula> (2,067)
C15H22O2

>  <MolWeight> (2,067)
234.33398

>  <Cat> (2,067)
S9135

>  <Name> (2,067)
Artemisic acid

>  <Form> (2,067)
free base

>  <CAS> (2,067)
80286-58-4

$$$$
S9137 Erianin.cdx
csChFnd80/03062013462D

 23 24  0  0  0  0  0  0  0  0999 V2000
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
 12  1  1  0  0  0  0
  5  2  1  0  0  0  0
 13  2  1  0  0  0  0
  6  3  2  0  0  0  0
 14  3  1  0  0  0  0
  4  9  1  0  0  0  0
  7  4  2  0  0  0  0
 15  4  1  0  0  0  0
  8  5  2  0  0  0  0
  8  6  1  0  0  0  0
 19  7  1  0  0  0  0
  7 10  1  0  0  0  0
 16  8  1  0  0  0  0
  9 11  2  0  0  0  0
 10 17  2  0  0  0  0
 11 18  1  0  0  0  0
 17 11  1  0  0  0  0
 20 12  1  0  0  0  0
 21 13  1  0  0  0  0
 22 14  1  0  0  0  0
 18 16  1  0  0  0  0
 23 19  1  0  0  0  0
M  END
>  <Mol_ID> (2,068)
4391

>  <Formula> (2,068)
C18H22O5

>  <MolWeight> (2,068)
318.36428

>  <Cat> (2,068)
S9137

>  <Name> (2,068)
Erianin

>  <Form> (2,068)
free base

>  <CAS> (2,068)
95041-90-0

$$$$
S9141 Berbamine.cdx
csChFnd80/03062013462D

 45 51  0  0  0  0  0  0  0  0999 V2000
    0.0000    6.8574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9964    5.8617    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3654    6.2263    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7398    7.5862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7530    8.5722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3811    8.2187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1420    7.8630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6222    9.2220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5868   10.2568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1904    9.9220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9768   12.5942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9667   11.6042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6333    4.5096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5608    5.5367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2441    4.1714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9676    3.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8289    2.1989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9667    1.3947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2134    1.9847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3838    3.3686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8455    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3194    1.2084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4867    1.8828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6709    1.1997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8120    1.8590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8116    3.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6855    3.9211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5028    3.2378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9441    3.9780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9436    5.3435    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.3255    5.7704    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5784    7.0720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5820    8.0677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2121    7.6911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8633    6.3122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1914    8.7111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7893    8.4058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4561    7.0237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4681    6.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3154    4.7805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0661    6.8139    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8347    9.9220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7893    9.8058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0017   10.5058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8347   11.3220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  4  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  5 10  2  0  0  0  0
 11 12  1  0  0  0  0
  9 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3 14  1  1  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 15 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 23 28  1  0  0  0  0
 26 29  1  0  0  0  0
 30 29  1  1  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 30 35  1  0  0  0  0
 34 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 35 39  2  0  0  0  0
 31 40  1  0  0  0  0
 38 41  1  0  0  0  0
 41  7  1  0  0  0  0
  8 42  1  0  0  0  0
 37 43  1  0  0  0  0
 43 44  1  0  0  0  0
 42 45  1  0  0  0  0
M  END
>  <Mol_ID> (2,069)
4395

>  <Formula> (2,069)
C37H40N2O6

>  <MolWeight> (2,069)
608.7233

>  <Cat> (2,069)
S9141

>  <Name> (2,069)
Berbamine

>  <Form> (2,069)
free base

>  <CAS> (2,069)
478-61-5

$$$$
S9148 Peiminine.cdx
csChFnd80/03062013462D

 39 44  0  0  0  0  0  0  0  0999 V2000
    4.7457    4.1892    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9116    3.4804    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5798    3.4804    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7691    5.4372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9545    4.1425    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9116    2.1036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5798    2.1036    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3727    4.1892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9545    5.4372    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.1791    3.3925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7457    1.3945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3727    1.3945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2068    3.4804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1615    6.2281    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3861    4.1425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7457    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2068    2.1036    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.3861    5.5368    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.1615    7.6404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5988    6.2868    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.3684    8.3904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5988    7.7047    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1572    6.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5127    4.8748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3684    9.8081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8058    8.4547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5754   10.5581    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.8058    9.8725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5754   11.9525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6032    0.7736    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5798    4.8804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7457    2.7892    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9545    2.7425    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3861    6.9368    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5988    9.1047    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1615    4.8281    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9116    4.8804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9545    6.8372    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5  9  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 11  1  0  0  0  0
  7 31  1  6  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  2  0  0  0  0
 12 17  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 15 18  1  0  0  0  0
 17 20  1  1  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  6  0  0  0
 21 25  1  1  0  0  0
 22 26  1  0  0  0  0
 22 23  1  0  0  0  0
 23 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  1  0  0  0
 28 29  1  0  0  0  0
  3 32  1  1  0  0  0
  1 33  1  6  0  0  0
  5 34  1  6  0  0  0
 18 35  1  6  0  0  0
 23 36  1  6  0  0  0
 14 37  1  1  0  0  0
  2 38  1  1  0  0  0
  9 39  1  6  0  0  0
M  END
>  <Mol_ID> (2,070)
4399

>  <Formula> (2,070)
C27H43NO3

>  <MolWeight> (2,070)
429.63522

>  <Cat> (2,070)
S9148

>  <Name> (2,070)
Peiminine

>  <Form> (2,070)
free base

>  <CAS> (2,070)
18059-10-4

$$$$
S9153 Betulinicaldehyde.cdx
csChFnd80/03062013462D

 36 40  0  0  0  0  0  0  0  0999 V2000
    1.1947    3.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2070    1.9927    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4165    1.3045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3966    4.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6042    3.4192    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6013    2.0213    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8265    1.3236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0368    2.0253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8041    4.1223    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0291    3.4156    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0344    6.2260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8102    5.5265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9227    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9858    0.0255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5748    4.8190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0062    4.8153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3024    6.9280    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2959    2.7143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8077    2.7223    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5762    0.6216    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2493    5.5241    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2294    4.1126    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4356    3.3932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6696    4.0781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0467    5.7629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9664    7.5450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4522    6.2321    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6722    5.4970    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.7542    6.4162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2038    7.7244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7898    7.6051    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8805    8.6696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3477    9.9893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5040    8.4144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9643    4.7057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2836    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  1  0  0  0  0
  2  3  1  0  0  0  0
  2 36  1  1  0  0  0
  3  6  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  5  4  1  0  0  0  0
  5  6  1  0  0  0  0
  5 15  1  1  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  6 20  1  6  0  0  0
  7  8  1  0  0  0  0
  8 10  1  0  0  0  0
  9 19  1  6  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
 10 22  1  0  0  0  0
 10 16  1  1  0  0  0
 21 11  1  0  0  0  0
 11 12  1  0  0  0  0
 21 17  1  1  0  0  0
 22 18  1  6  0  0  0
 21 22  1  0  0  0  0
 21 27  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 28  1  0  0  0  0
 28 25  1  1  0  0  0
 25 35  2  0  0  0  0
 27 26  1  6  0  0  0
 27 28  1  0  0  0  0
 31 27  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  6  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
M  END
>  <Mol_ID> (2,071)
4404

>  <Formula> (2,071)
C30H48O2

>  <MolWeight> (2,071)
440.70092

>  <Cat> (2,071)
S9153

>  <Name> (2,071)
Betulinicaldehyde

>  <Form> (2,071)
free base

>  <CAS> (2,071)
13159-28-9

$$$$
S9181 Periplocin.cdx
csChFnd80/03062013462D

 51 57  0  0  0  0  0  0  0  0999 V2000
   13.3244    2.8087    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5227    3.5277    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1110    3.5277    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3244    1.4230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5227    4.9582    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.8186    3.0783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5976    2.1870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9052    2.8087    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1110    4.9582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1110    0.7116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8186    5.3626    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3244    5.6324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5227    6.3364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6274    4.2916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9052    1.4230    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6993    3.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9052    4.2466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1857    6.7034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6993    0.7116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9052    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4935    2.8087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3022    7.7397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4890    7.2289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4935    1.4230    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.0118    8.9386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3678    8.5974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2426    0.7116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4762   10.2393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0368    1.4230    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8311    0.7116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0368    2.8087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6175    1.4230    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8311    3.5277    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6175    2.8087    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4119    0.7116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8311    4.9582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4119    3.5277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2059    1.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4119    4.9582    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6175    5.6324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2059    5.6324    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6175    7.0553    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2059    7.0553    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    4.9132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4119    7.7295    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8311    7.7745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.7745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4119    9.1600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8311    9.1600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3244    4.2466    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1110    2.0896    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 50  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  1  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 51  1  6  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  1  0  0  0
  6 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  1  0  0  0
  9 12  1  0  0  0  0
 10 15  1  0  0  0  0
 11 18  1  1  0  0  0
 11 14  1  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  1  0  0  0
 16 21  1  0  0  0  0
 18 22  2  0  0  0  0
 18 23  1  0  0  0  0
 19 24  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 23 26  1  0  0  0  0
 24 27  1  1  0  0  0
 25 28  2  0  0  0  0
 25 26  1  0  0  0  0
 29 27  1  1  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  1  6  0  0  0
 33 36  1  1  0  0  0
 33 34  1  0  0  0  0
 34 37  1  6  0  0  0
 35 38  1  0  0  0  0
 39 37  1  1  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 40 42  1  0  0  0  0
 41 43  1  0  0  0  0
 41 44  1  6  0  0  0
 42 45  1  0  0  0  0
 42 46  1  1  0  0  0
 43 47  1  1  0  0  0
 43 45  1  0  0  0  0
 45 48  1  6  0  0  0
 46 49  1  0  0  0  0
M  END
>  <Mol_ID> (2,072)
4426

>  <Formula> (2,072)
C36H56O13

>  <MolWeight> (2,072)
696.82204

>  <Cat> (2,072)
S9181

>  <Name> (2,072)
Periplocin

>  <Form> (2,072)
free base

>  <CAS> (2,072)
13137-64-9

$$$$
S9182 Crebanine.cdx
csChFnd80/03062013462D

 26 30  0  0  0  0  0  0  0  0999 V2000
    6.0836    4.8489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3018    4.1522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8693    4.1522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0836    6.2302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3018    2.7707    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5242    4.8489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8693    2.7707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6550    4.8489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3018    6.9473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0364    7.1102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0836    2.0741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5242    2.0741    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5242    6.2302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7385    4.1522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6550    2.0741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4368    4.1522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9678    8.3288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5864    8.4387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7385    2.7707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5242    0.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4368    2.7707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6550    0.6927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2143    2.0741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4530    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3018    1.3650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 26  1  1  0  0  0
  6 13  2  0  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 11  1  0  0  0  0
  8 16  2  0  0  0  0
  9 17  1  0  0  0  0
  9 13  1  0  0  0  0
 10 18  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
 14 19  1  0  0  0  0
 15 21  2  0  0  0  0
 15 22  1  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
M  END
>  <Mol_ID> (2,073)
4427

>  <Formula> (2,073)
C20H21NO4

>  <MolWeight> (2,073)
339.38504

>  <Cat> (2,073)
S9182

>  <Name> (2,073)
Crebanine

>  <Form> (2,073)
free base

>  <CAS> (2,073)
25127-29-1

$$$$
S9189 Oroxin A.cdx
csChFnd80/03062013462D

 31 34  0  0  0  0  0  0  0  0999 V2000
    8.4869    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4869    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9118    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1243    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1243    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9118    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    5.6000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2123    6.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    7.7000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    8.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4248    9.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.7000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    9.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
  5 12  2  0  0  0  0
 12 13  1  0  0  0  0
  1 13  1  0  0  0  0
  1 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 14 19  2  0  0  0  0
 21 20  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  1  6  0  0  0
 22 24  1  0  0  0  0
 24 25  1  1  0  0  0
 24 26  1  0  0  0  0
 26 27  1  6  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  1  0  0  0
 30 31  1  0  0  0  0
 21 29  1  0  0  0  0
 10 20  1  0  0  0  0
M  END
>  <Mol_ID> (2,074)
4434

>  <Formula> (2,074)
C21H20O10

>  <MolWeight> (2,074)
432.3775

>  <Cat> (2,074)
S9189

>  <Name> (2,074)
Oroxin A

>  <Form> (2,074)
free base

>  <CAS> (2,074)
57396-78-8

$$$$
S9190 Oroxin B.cdx
csChFnd80/03062013462D

 42 46  0  0  0  0  0  0  0  0999 V2000
    6.0622    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   10.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492   11.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244   11.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   10.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.7000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    8.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2124    9.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249   10.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   11.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
  7 17  2  0  0  0  0
  3 18  1  0  0  0  0
  1 19  1  0  0  0  0
 20 19  1  6  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 20  1  0  0  0  0
 22 26  1  6  0  0  0
 24 27  1  6  0  0  0
 23 28  1  1  0  0  0
 25 29  1  1  0  0  0
  2 30  1  0  0  0  0
 26 31  1  0  0  0  0
 32 31  1  6  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 32  1  0  0  0  0
 36 38  1  6  0  0  0
 34 39  1  6  0  0  0
 37 40  1  1  0  0  0
 35 41  1  1  0  0  0
 39 42  1  0  0  0  0
M  END
>  <Mol_ID> (2,075)
4435

>  <Formula> (2,075)
C27H30O15

>  <MolWeight> (2,075)
594.5181

>  <Cat> (2,075)
S9190

>  <Name> (2,075)
Oroxin B

>  <Form> (2,075)
free base

>  <CAS> (2,075)
114482-86-9

$$$$
S9192 Vitexin.cdx
csChFnd80/03062013462D

 31 34  0  0  0  0  0  0  0  0999 V2000
    4.7594    6.3046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5528    5.6079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7594    7.7046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9420    5.6218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5528    4.2008    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3500    6.3024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9566    8.3958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5572    8.3987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1454    6.3166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3562    3.5099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7864    3.4885    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3500    7.6772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1170    5.5905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1360    7.7148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9566    9.8247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5572    9.7734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3425    5.6255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3562    2.0738    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7864    2.0890    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0251    4.2037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5650    6.3313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3425    4.2231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5869    1.3632    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1788    1.3940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0235    1.3747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7880    5.6252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5660    3.5167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5869    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7880    4.2110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9972    3.5129    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  5  2  1  1  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  2  0  0  0  0
  8 16  1  0  0  0  0
  8 12  2  0  0  0  0
  9 17  1  0  0  0  0
  9 14  2  0  0  0  0
 10 18  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  6  0  0  0
 17 21  1  0  0  0  0
 17 22  2  0  0  0  0
 18 23  1  0  0  0  0
 18 24  1  1  0  0  0
 19 25  1  1  0  0  0
 19 23  1  0  0  0  0
 21 26  2  0  0  0  0
 22 27  1  0  0  0  0
 23 28  1  6  0  0  0
 24 29  1  0  0  0  0
 26 30  1  0  0  0  0
 27 30  2  0  0  0  0
 30 31  1  0  0  0  0
M  END
>  <Mol_ID> (2,076)
4436

>  <Formula> (2,076)
C21H20O10

>  <MolWeight> (2,076)
432.3775

>  <Cat> (2,076)
S9192

>  <Name> (2,076)
Vitexin

>  <Form> (2,076)
free base

>  <CAS> (2,076)
3681-93-4

$$$$
S9204 Oroxylin A.cdx
csChFnd80/03062013462D

 21 23  0  0  0  0  0  0  0  0999 V2000
    4.8591    2.1185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8591    3.5061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6444    1.3878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0351    1.3878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0351    4.2020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6444    4.2020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4295    2.1185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6444    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2497    2.1185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0351    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2497    3.5061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4295    3.5061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2147    1.3878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4646    4.2020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2147    4.2020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6795    3.5061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4646    5.6071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8941    4.2020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6795    6.3032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8941    5.5898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7 12  1  0  0  0  0
  9 11  2  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (2,077)
4442

>  <Formula> (2,077)
C16H12O5

>  <MolWeight> (2,077)
284.26348

>  <Cat> (2,077)
S9204

>  <Name> (2,077)
Oroxylin A

>  <Form> (2,077)
free base

>  <CAS> (2,077)
480-11-5

$$$$
S9224 Dehydroandrographolide Succinate.cdx
csChFnd80/03062013462D

 39 41  0  0  0  0  0  0  0  0999 V2000
    8.4870    8.0167    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4870   10.8167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   10.1167    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6995    8.7167    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9119    8.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    8.7167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244   10.1167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119   10.8167    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9119   12.2167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244   12.9167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244   14.3167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2570   15.1396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8244   16.4711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4244   16.4711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9917   15.1396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5885   14.7070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9426    7.3380    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   11.5167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3870    6.9442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4971    7.0267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8594    5.6744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8695    4.6845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.7167    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746   10.1167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.0167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.7167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   10.1167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.7167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.7167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368   10.8167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.6167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2318    3.3322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2419    2.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6042    0.9899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5172    5.0468    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9565    0.6276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6143    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  1  0  0  0
  1 20  1  6  0  0  0
 23  1  1  0  0  0  0
  1  4  1  0  0  0  0
 24  2  1  0  0  0  0
  3  2  1  0  0  0  0
  3 18  1  6  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  4 17  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 32  2  0  0  0  0
  8  9  1  6  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 15 11  2  0  0  0  0
 12 13  1  0  0  0  0
 12 16  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 34  1  0  0  0  0
 22 37  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  6  0  0  0
 26 25  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 29 28  1  0  0  0  0
 29 31  1  0  0  0  0
 30 31  1  0  0  0  0
 31 33  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 38  2  0  0  0  0
 36 39  1  0  0  0  0
M  END
>  <Mol_ID> (2,078)
4459

>  <Formula> (2,078)
C28H36O10

>  <MolWeight> (2,078)
532.57944

>  <Cat> (2,078)
S9224

>  <Name> (2,078)
Dehydroandrographolide Succinate

>  <Form> (2,078)
free base

>  <CAS> (2,078)
786593-06-4

$$$$
S9246 Tiliroside.cdx
csChFnd80/03062013462D

 43 47  0  0  0  0  0  0  0  0999 V2000
   13.3284    7.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3317    6.3145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1143    8.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5391    8.4174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5458    5.6174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1210    5.6116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1109    9.8116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    7.7087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7532    7.7203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7566    6.3203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.2174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1243    4.2116    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8968   10.5087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6894    8.4058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9640    8.4232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9707    5.6232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9136    3.5087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3384    3.5145    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6861    9.8058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1781    7.7261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1815    6.3261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    4.2232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9169    2.1087    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3418    2.1145    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4719   10.5029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3889    8.4290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1310    1.4116    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7062    1.4058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5559    1.4174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1344    0.0116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4921    2.1029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2813    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0672    2.0971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2846    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8564    1.3942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6423    2.0913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6390    3.4913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4316    1.3884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2175    2.0855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2141    3.4855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7384    3.5145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
 12  6  1  6  0  0  0
  7 13  1  0  0  0  0
  8 14  2  0  0  0  0
  9 15  1  0  0  0  0
  9 10  2  0  0  0  0
 10 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
 13 19  2  0  0  0  0
 14 19  1  0  0  0  0
 15 20  2  0  0  0  0
 16 21  2  0  0  0  0
 16 22  1  0  0  0  0
 17 23  1  0  0  0  0
 18 24  1  0  0  0  0
 19 25  1  0  0  0  0
 20 26  1  0  0  0  0
 20 21  1  0  0  0  0
 23 27  1  0  0  0  0
 23 28  1  1  0  0  0
 24 29  1  1  0  0  0
 24 27  1  0  0  0  0
 27 30  1  6  0  0  0
 28 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
 33 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  2  0  0  0  0
 37 39  2  0  0  0  0
 38 40  1  0  0  0  0
 39 41  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 18 43  1  6  0  0  0
M  END
>  <Mol_ID> (2,079)
4477

>  <Formula> (2,079)
C30H26O13

>  <MolWeight> (2,079)
594.51964

>  <Cat> (2,079)
S9246

>  <Name> (2,079)
Tiliroside

>  <Form> (2,079)
free base

>  <CAS> (2,079)
20316-62-5

$$$$
S9248 Homoorientin.cdx
csChFnd80/03062013462D

 32 35  0  0  0  0  0  0  0  0999 V2000
    4.8530    4.2079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6387    3.5068    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0426    3.5211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8530    5.6049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4295    4.2049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6387    2.1047    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2436    4.2144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0426    2.1195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0419    6.2912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6275    6.3124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2155    3.5039    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4241    1.4035    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8546    1.4027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2436    5.6129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4503    3.5177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2155    2.1043    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0058    4.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4241    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4442    6.3061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6532    4.2122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4503    2.1137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0058    5.6024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6475    5.6114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8621    6.3127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0424    5.6312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8621    7.7513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2577    6.3329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0755    8.4519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2577    7.7472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4718    5.6319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4928    8.4603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  6  0  0  0
  7 14  2  0  0  0  0
  7 15  1  0  0  0  0
  9 14  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  1  0  0  0
 12 18  1  1  0  0  0
 12 16  1  0  0  0  0
 14 19  1  0  0  0  0
 15 20  1  0  0  0  0
 15 21  2  0  0  0  0
 16 22  1  6  0  0  0
 17 23  1  0  0  0  0
 19 24  1  0  0  0  0
 20 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  2  0  0  0  0
 28 30  2  0  0  0  0
 28 31  1  0  0  0  0
 29 30  1  0  0  0  0
 30 32  1  0  0  0  0
M  END
>  <Mol_ID> (2,080)
4479

>  <Formula> (2,080)
C21H20O11

>  <MolWeight> (2,080)
448.3769

>  <Cat> (2,080)
S9248

>  <Name> (2,080)
Homoorientin

>  <CAS> (2,080)
4261-42-1

$$$$
S9249 Securinine.cdx
csChFnd80/03062013462D

 17 20  0  0  0  0  0  0  0  0999 V2000
    3.4418    2.5731    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3734    2.5731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2456    0.6484    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2456    1.9649    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4443    1.2232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0476    3.9901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3817    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3442    5.1128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8078    4.1504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2154    1.1831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4669    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3442    6.2825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1227    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1227    2.6266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.9649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2255    3.0075    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  6  1  0  0  0  0
  9  2  2  0  0  0  0
 10  2  1  0  0  0  0
 11  7  1  0  0  0  0
 12  8  2  0  0  0  0
 13  3  1  0  0  0  0
 14  4  1  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
  4 17  1  1  0  0  0
  7  3  1  0  0  0  0
  9  8  1  0  0  0  0
 11 10  2  0  0  0  0
 16 15  1  0  0  0  0
  2  1  1  0  0  0  0
  3  4  1  0  0  0  0
  4  1  1  0  0  0  0
  1  5  1  6  0  0  0
  6  1  1  0  0  0  0
  7  5  1  6  0  0  0
M  END
>  <Mol_ID> (2,081)
4480

>  <Formula> (2,081)
C13H15NO2

>  <MolWeight> (2,081)
217.2637

>  <Cat> (2,081)
S9249

>  <Name> (2,081)
Securinine

>  <Form> (2,081)
free base

>  <CAS> (2,081)
5610-40-2

$$$$
S9250 Isosilybin.cdx
csChFnd80/03062013462D

 35 39  0  0  0  0  0  0  0  0999 V2000
    4.8497    4.9000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1244    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    8.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3368    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    9.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244   10.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492   10.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 12  2  0  0  0  0
 10 15  2  0  0  0  0
 10 16  1  0  0  0  0
 11 15  1  0  0  0  0
 12 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 21  2  0  0  0  0
 18 21  1  0  0  0  0
 22 21  1  6  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  1  0  0  0
 25 28  2  0  0  0  0
 25 29  1  0  0  0  0
 26 30  2  0  0  0  0
 26 28  1  0  0  0  0
 28 31  1  0  0  0  0
 29 32  2  0  0  0  0
 31 33  2  0  0  0  0
 31 34  1  0  0  0  0
 32 35  1  0  0  0  0
 32 33  1  0  0  0  0
M  END
>  <Mol_ID> (2,082)
4481

>  <Formula> (2,082)
C25H22O10

>  <MolWeight> (2,082)
482.43618

>  <Cat> (2,082)
S9250

>  <Name> (2,082)
Isosilybin

>  <Form> (2,082)
free base

>  <CAS> (2,082)
72581-71-6

$$$$
S9257 Acetylshikonin.cdx
csChFnd80/03062013462D

 24 25  0  0  0  0  0  0  0  0999 V2000
    2.4334    3.4785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4334    2.0929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6502    4.1713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2168    4.1713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6502    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2168    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8659    3.4804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6502    5.5713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2168    5.5713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8669    2.0929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6502    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2168    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0783    4.1804    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2891    3.4813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0783    5.5822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5024    4.1817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2899    6.2817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7144    3.4820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5020    5.5820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2899    7.6822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9270    4.1821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7144    2.0822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  2  0  0  0  0
  6 13  2  0  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 11  2  0  0  0  0
  9 13  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  6  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  1  0  0  0  0
 19 22  2  0  0  0  0
 20 23  1  0  0  0  0
 20 24  1  0  0  0  0
M  END
>  <Mol_ID> (2,083)
4488

>  <Formula> (2,083)
C18H18O6

>  <MolWeight> (2,083)
330.33192

>  <Cat> (2,083)
S9257

>  <Name> (2,083)
Acetylshikonin

>  <Form> (2,083)
free base

>  <CAS> (2,083)
24502-78-1

$$$$
S9265 7-Epitaxol.cdx
csChFnd80/03062013462D

 64 70  0  0  0  0  0  0  0  0999 V2000
   14.3482    4.8925    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7702    8.7136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5584    9.4235    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.6854    7.6735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7679    7.3142    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3298    7.3237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3451    8.7368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1442    9.4529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    8.7784    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8878    7.3503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1013    6.6302    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.8015    5.4153    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.0482    6.1050    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.8695    6.1020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1716    7.3244    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.1670    4.8833    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.7674    4.8934    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.7576    3.4939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1570    3.4839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    9.4784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    8.7784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    9.4784    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622    8.7784    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    9.4784    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.7784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.4784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5181    4.5166    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2760    3.8502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2844    4.1143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8716    8.5369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.3784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.3784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.3784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   10.8784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1113    5.6402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7579    8.3041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7984    6.0045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1442   10.8528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3974    2.4555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6659    1.8632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2502    1.6531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8991    3.9117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3820    2.6106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5584   10.8235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9826    9.4136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   10.8784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   11.5784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.8784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.4784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.7784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0310    5.0100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9876    2.4108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4685    1.1048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3416    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7400    0.2097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2527    1.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.6784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.2784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.5784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.2784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.6784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7739   11.5252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7739   12.9235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9878   10.8244    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 16 14  1  0  0  0  0
 23 31  1  6  0  0  0
 14 15  1  0  0  0  0
 25 32  2  0  0  0  0
 12 13  1  0  0  0  0
 21 33  2  0  0  0  0
 16 17  1  0  0  0  0
 22 34  1  1  0  0  0
  6  4  1  0  0  0  0
 11 35  1  1  0  0  0
  6  7  1  0  0  0  0
  5 36  1  1  0  0  0
  6 11  1  0  0  0  0
  6 37  1  0  0  0  0
  7  8  2  0  0  0  0
  8 38  1  0  0  0  0
 17 18  1  0  0  0  0
 28 39  1  0  0  0  0
 18 19  1  0  0  0  0
 39 40  1  0  0  0  0
 19 16  1  0  0  0  0
 39 41  2  0  0  0  0
  8  9  1  0  0  0  0
 29 42  1  0  0  0  0
  9 20  1  6  0  0  0
 42 43  1  0  0  0  0
  9 10  1  0  0  0  0
  3 44  1  1  0  0  0
 20 21  1  0  0  0  0
  2 45  2  0  0  0  0
 10 11  1  0  0  0  0
 26 46  2  0  0  0  0
 21 22  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 22 23  1  0  0  0  0
 48 49  1  0  0  0  0
 11 12  1  0  0  0  0
 49 50  2  0  0  0  0
 50 26  1  0  0  0  0
 23 24  1  0  0  0  0
 42 51  2  0  0  0  0
  5 13  1  0  0  0  0
 43 52  2  0  0  0  0
 24 25  1  0  0  0  0
 52 53  1  0  0  0  0
  2  3  1  0  0  0  0
 53 54  2  0  0  0  0
 25 26  1  0  0  0  0
 54 55  1  0  0  0  0
  2  5  1  0  0  0  0
 55 56  2  0  0  0  0
 56 43  1  0  0  0  0
 16 27  1  6  0  0  0
 31 57  2  0  0  0  0
  3  7  1  0  0  0  0
 57 58  1  0  0  0  0
 17 28  1  6  0  0  0
 58 59  2  0  0  0  0
 13  1  1  6  0  0  0
 59 60  1  0  0  0  0
  5 15  1  0  0  0  0
 60 61  2  0  0  0  0
 61 31  1  0  0  0  0
 12 29  1  6  0  0  0
 44 62  1  0  0  0  0
 13 17  1  0  0  0  0
 62 63  1  0  0  0  0
 15 30  1  6  0  0  0
 62 64  2  0  0  0  0
M  END
>  <Mol_ID> (2,084)
4494

>  <Formula> (2,084)
C47H51NO14

>  <MolWeight> (2,084)
853.90614

>  <Cat> (2,084)
S9265

>  <Name> (2,084)
7-Epitaxol

>  <CAS> (2,084)
105454-04-4

$$$$
S9280 Demethoxycurcumin.cdx
csChFnd80/03062013462D

 25 26  0  0  0  0  0  0  0  0999 V2000
   13.3368    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6  8  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <Mol_ID> (2,085)
4504

>  <Formula> (2,085)
C20H18O5

>  <MolWeight> (2,085)
338.35392

>  <Cat> (2,085)
S9280

>  <Name> (2,085)
Demethoxycurcumin

>  <Form> (2,085)
free base

>  <CAS> (2,085)
22608-11-3

$$$$
S9288 Casticin.cdx
csChFnd80/03062013462D

 27 29  0  0  0  0  0  0  0  0999 V2000
    4.8497    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7 11  2  0  0  0  0
  9 14  1  0  0  0  0
  9 12  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  2  0  0  0  0
 15 20  1  0  0  0  0
 16 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 23  2  0  0  0  0
 22 24  2  0  0  0  0
 22 25  1  0  0  0  0
 23 24  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
>  <Mol_ID> (2,086)
4512

>  <Formula> (2,086)
C19H18O8

>  <MolWeight> (2,086)
374.34142

>  <Cat> (2,086)
S9288

>  <Name> (2,086)
Casticin

>  <Form> (2,086)
free base

>  <CAS> (2,086)
479-91-4

$$$$
S9289 Astragalin.cdx
csChFnd80/03062013462D

 32 35  0  0  0  0  0  0  0  0999 V2000
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2746    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4870   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119   10.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7 11  2  0  0  0  0
  9 12  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 16 13  1  1  0  0  0
 14 17  1  0  0  0  0
 14 18  2  0  0  0  0
 16 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 21  2  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 20 24  1  0  0  0  0
 20 25  1  6  0  0  0
 21 26  1  0  0  0  0
 22 26  2  0  0  0  0
 23 27  1  0  0  0  0
 23 28  1  1  0  0  0
 24 29  1  1  0  0  0
 24 27  1  0  0  0  0
 26 30  1  0  0  0  0
 27 31  1  6  0  0  0
 28 32  1  0  0  0  0
M  END
>  <Mol_ID> (2,087)
4513

>  <Formula> (2,087)
C21H20O11

>  <MolWeight> (2,087)
448.3769

>  <Cat> (2,087)
S9289

>  <Name> (2,087)
Astragalin

>  <Form> (2,087)
free base

>  <CAS> (2,087)
480-10-4

$$$$
S9291 Isopimpinellin.cdx
csChFnd80/03062013462D

 18 20  0  0  0  0  0  0  0  0999 V2000
    4.5773    2.8022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5717    4.1859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3895    2.0977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7938    2.1107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3722    4.8851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    4.8924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1606    2.7953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3895    0.6977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0143    2.8071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1551    4.1790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3722    6.2851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0081    4.2010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8307    2.3578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1810    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2267    2.1071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8186    4.6088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5850    6.9854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7 10  2  0  0  0  0
  8 14  1  0  0  0  0
  9 15  2  0  0  0  0
  9 12  1  0  0  0  0
 10 16  1  0  0  0  0
 11 17  1  0  0  0  0
 13 18  1  0  0  0  0
 16 18  2  0  0  0  0
M  END
>  <Mol_ID> (2,088)
4514

>  <Formula> (2,088)
C13H10O5

>  <MolWeight> (2,088)
246.2155

>  <Cat> (2,088)
S9291

>  <Name> (2,088)
Isopimpinellin

>  <Form> (2,088)
free base

>  <CAS> (2,088)
482-27-9

$$$$
S9295 Dauricine.cdx
csChFnd80/03062013462D

 46 51  0  0  0  0  0  0  0  0999 V2000
    4.8497    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    9.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0622   10.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    6.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.9741    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 13  8  1  0  0  0  0
 14  3  1  0  0  0  0
 15 13  1  0  0  0  0
 16 12  1  0  0  0  0
  8  7  2  0  0  0  0
 10  3  1  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  1  2  0  0  0  0
  5  1  1  0  0  0  0
  6  5  2  0  0  0  0
  7  4  1  0  0  0  0
  8  6  1  0  0  0  0
  2  9  1  6  0  0  0
 10 11  1  0  0  0  0
 11  4  1  0  0  0  0
 12  6  1  0  0  0  0
 17 18  1  0  0  0  0
 18 27  1  1  0  0  0
 19 18  1  0  0  0  0
 20 17  2  0  0  0  0
 21 17  1  0  0  0  0
 22 29  1  0  0  0  0
 23 21  2  0  0  0  0
 24 20  1  0  0  0  0
 25 23  1  0  0  0  0
 26 22  1  0  0  0  0
 27 35  1  0  0  0  0
 28 33  1  0  0  0  0
 29 31  2  0  0  0  0
 30 19  1  0  0  0  0
 32 30  1  0  0  0  0
 33 36  2  0  0  0  0
 34 26  1  0  0  0  0
 35 43  1  0  0  0  0
 36 31  1  0  0  0  0
 37 23  1  0  0  0  0
 38 25  1  0  0  0  0
 39 28  1  0  0  0  0
 40 34  2  0  0  0  0
 41 34  1  0  0  0  0
 42 40  1  0  0  0  0
 43 41  2  0  0  0  0
 44 19  1  0  0  0  0
 45 37  1  0  0  0  0
 46 38  1  0  0  0  0
 28 22  2  0  0  0  0
 35 42  2  0  0  0  0
 32 20  1  0  0  0  0
 25 24  2  0  0  0  0
 31  9  1  0  0  0  0
M  END
>  <Mol_ID> (2,089)
4518

>  <Formula> (2,089)
C38H44N2O6

>  <MolWeight> (2,089)
624.76576

>  <Cat> (2,089)
S9295

>  <Name> (2,089)
Dauricine

>  <Form> (2,089)
free base

>  <CAS> (2,089)
524-17-4

$$$$
S9299 Ginsenoside F1.cdx
csChFnd80/03062013462D

 49 53  0  0  0  0  0  0  0  0999 V2000
    6.3278    3.6306    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5933    4.3360    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7552    3.6306    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0209    4.3569    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3984    9.9377    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7552    2.1369    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8174   11.2032    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.5933    5.8299    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.4605   12.5103    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8092    9.9170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8092   12.4896    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3278    2.1369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4689    1.3901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0209    1.3901    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3278    6.5560    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.5146   11.2448    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8797    6.2032    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0209    5.8299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3569    7.5103    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7345    8.7552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9004    3.9418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4689    4.3569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7096    5.1452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2034    2.1369    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2034    3.6306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8797    5.8713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9668    6.9709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3860   11.2241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8381   13.7551    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3278    4.8133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4523   13.7137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5726    2.9668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7552    4.9377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0209    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3278    7.9461    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7054    7.7801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9047   11.2655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5976    6.7013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0706    8.0291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5271   12.5726    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2698    6.2241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4025    4.6058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5726    7.0125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7552    0.8091    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0209    3.1121    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2658    6.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6658    0.2434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1074    0.1441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  1  1  0  0  0  0
 12  1  1  0  0  0  0
  1 30  1  1  0  0  0
  8  2  1  0  0  0  0
 21  2  1  0  0  0  0
  2 32  1  6  0  0  0
  3  4  1  0  0  0  0
 22  3  1  0  0  0  0
  3 33  1  1  0  0  0
  3  6  1  0  0  0  0
 18  4  1  0  0  0  0
  4 46  1  6  0  0  0
  5 20  1  1  0  0  0
  7  5  1  0  0  0  0
 10  5  1  0  0  0  0
  6 14  1  0  0  0  0
 13  6  1  0  0  0  0
  6 45  1  6  0  0  0
  9  7  1  0  0  0  0
  7 28  1  6  0  0  0
 17  8  1  0  0  0  0
  8 44  1  1  0  0  0
  8 15  1  0  0  0  0
  9 29  1  1  0  0  0
  9 11  1  0  0  0  0
 16 10  1  0  0  0  0
 11 16  1  0  0  0  0
 11 31  1  6  0  0  0
 14 12  1  0  0  0  0
 24 13  1  0  0  0  0
 14 34  1  6  0  0  0
 15 18  1  0  0  0  0
 15 35  1  1  0  0  0
 16 37  1  1  0  0  0
 19 17  1  0  0  0  0
 17 23  1  0  0  0  0
 19 20  1  1  0  0  0
 36 19  1  0  0  0  0
 19 40  1  6  0  0  0
 23 21  1  0  0  0  0
 25 22  1  0  0  0  0
 24 39  1  1  0  0  0
 25 24  1  0  0  0  0
 26 27  2  0  0  0  0
 42 26  1  0  0  0  0
 43 26  1  0  0  0  0
 27 38  1  0  0  0  0
 38 36  1  0  0  0  0
 41 37  1  0  0  0  0
 17 47  1  6  0  0  0
 13 48  1  1  0  0  0
 13 49  1  6  0  0  0
M  END
>  <Mol_ID> (2,090)
4521

>  <Formula> (2,090)
C36H62O9

>  <MolWeight> (2,090)
638.87208

>  <Cat> (2,090)
S9299

>  <Name> (2,090)
Ginsenoside F1

>  <Form> (2,090)
free base

>  <CAS> (2,090)
53963-43-2

$$$$
S9302 Polyphyllin VI.cdx
csChFnd80/03062013462D

 56 63  0  0  0  0  0  0  0  0999 V2000
   18.4778   11.9871    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.2255   13.3628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2886   14.2592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6031   13.7920    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.8484   12.4187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7859   11.5105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7811    7.9030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7811    6.5084    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.9853    5.8148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9853    8.6113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1820    7.9084    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.1830    6.5084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3886    5.8062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6009    6.4979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4008    8.6028    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.6002    7.8880    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.6297   10.6780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4101    9.9926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8291    9.9632    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.8049    8.5753    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.2042    8.5334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0370   10.6439    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.2276    9.9210    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.4454   10.5808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0642   12.0341    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.6722   14.7009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2147   11.3201    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0995   13.0405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0247    9.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7906    7.1875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3884    7.2094    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1684    9.3030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5858    9.2904    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8198   11.3714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5295    5.7850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2773    6.5074    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2725    7.9535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0271    8.6756    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7712    7.9584    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7685    6.5111    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0215    5.7809    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5142    5.7919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0320   10.1214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2864   10.8401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5215    8.6854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0195    4.3351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7663    3.6142    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5149    4.3354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2656    3.6207    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2559    2.1743    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5066    1.4456    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7669    2.1635    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0175    4.3502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0171    1.4372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4995    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1  0  0  0
  1  6  1  6  0  0  0
 24  1  1  0  0  0  0
 25  1  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4 26  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8 35  1  1  0  0  0
  8  9  1  0  0  0  0
  9 12  1  0  0  0  0
 11 10  1  0  0  0  0
 11 15  1  0  0  0  0
 11 32  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 16  1  0  0  0  0
 15 31  1  6  0  0  0
 15 16  1  0  0  0  0
 15 18  1  0  0  0  0
 16 33  1  1  0  0  0
 16 20  1  0  0  0  0
 19 17  1  0  0  0  0
 17 18  1  0  0  0  0
 19 34  1  1  0  0  0
 19 20  1  0  0  0  0
 19 22  1  0  0  0  0
 20 30  1  6  0  0  0
 20 21  1  0  0  0  0
 21 23  1  0  0  0  0
 22 29  1  6  0  0  0
 22 23  1  0  0  0  0
 22 25  1  0  0  0  0
 23 27  1  6  0  0  0
 23 24  1  0  0  0  0
 25 28  1  6  0  0  0
 36 35  1  1  0  0  0
 36 37  1  0  0  0  0
 36 41  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 43  1  1  0  0  0
 39 40  1  0  0  0  0
 39 45  1  6  0  0  0
 40 41  1  0  0  0  0
 40 42  1  1  0  0  0
 41 46  1  6  0  0  0
 43 44  1  0  0  0  0
 47 46  1  1  0  0  0
 47 48  1  0  0  0  0
 47 52  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 49 53  1  6  0  0  0
 50 51  1  0  0  0  0
 50 56  1  1  0  0  0
 51 52  1  0  0  0  0
 51 55  1  6  0  0  0
 52 54  1  6  0  0  0
M  END
>  <Mol_ID> (2,091)
4523

>  <Formula> (2,091)
C39H62O13

>  <MolWeight> (2,091)
738.90178

>  <Cat> (2,091)
S9302

>  <Name> (2,091)
Polyphyllin VI

>  <Form> (2,091)
free base

>  <CAS> (2,091)
55916-51-3

$$$$
S9314 Atractylenolide II.cdx
csChFnd80/03062013462D

 19 21  0  0  0  0  0  0  0  0999 V2000
    4.8437    2.8255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9815    2.1229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2041    3.2441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8437    1.4202    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2041    1.0017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4219    1.4202    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4219    2.8255    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6327    3.5282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6327    0.7177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2110    3.5282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3719    2.1229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2110    4.9185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2110    0.7177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6825    4.5447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4070    0.0450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4219    4.2009    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8437    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  1  1  0  0  0  0
  8  1  1  0  0  0  0
  2  3  1  0  0  0  0
 11  2  2  0  0  0  0
  2  5  1  0  0  0  0
 14  3  1  0  0  0  0
  5  4  1  0  0  0  0
  9  4  1  0  0  0  0
  4 19  1  6  0  0  0
  6  7  1  0  0  0  0
 13  6  1  0  0  0  0
  6 15  1  6  0  0  0
  9  6  1  0  0  0  0
  7  8  1  0  0  0  0
 10  7  1  0  0  0  0
  7 18  1  1  0  0  0
 12 10  2  0  0  0  0
 16 10  1  0  0  0  0
 13 17  1  0  0  0  0
 17 16  1  0  0  0  0
M  END
>  <Mol_ID> (2,092)
4532

>  <Formula> (2,092)
C15H20O2

>  <MolWeight> (2,092)
232.3181

>  <Cat> (2,092)
S9314

>  <Name> (2,092)
Atractylenolide II

>  <Form> (2,092)
free base

>  <CAS> (2,092)
73069-14-4

$$$$
S9318 (20R)-Ginsenoside Rh1.cdx
csChFnd80/03062013462D

 49 53  0  0  0  0  0  0  0  0999 V2000
    1.2142    7.7076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2142    6.3015    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4285    5.6050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6365    6.3015    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6365    7.7076    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4285    8.4106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8635    5.6050    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0714    6.3015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0714    7.7076    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8635    8.4106    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2858    8.4106    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2858    9.8102    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0714   10.5069    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8635    9.8102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5000   10.5069    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7143    9.8102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7143    8.4106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2858   11.2098    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6365    9.1137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5000   11.9130    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2858   12.6095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1252    4.3842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6365    4.9019    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7319    4.3842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7143   12.6095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9222   11.9130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2858    7.0109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2068   12.4817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4148   11.7850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0714    9.1137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4148   10.3791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6354   12.4817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8635    7.0109    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0714   11.9130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5000   13.3189    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7143   11.2098    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8635    4.2054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0714    3.5087    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0714    2.1026    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2921    1.3996    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5000    2.1026    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5000    3.5087    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2921    4.2054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7143    4.2054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2921    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8635    1.3996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7143    1.3996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9287    3.5022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 15 12  1  0  0  0  0
 16 15  1  0  0  0  0
 16 17  1  0  0  0  0
 11 17  1  0  0  0  0
 12 18  1  1  0  0  0
  5 19  1  1  0  0  0
 20 21  1  1  0  0  0
  3 22  1  0  0  0  0
  4 23  1  6  0  0  0
  3 24  1  0  0  0  0
 25 20  1  0  0  0  0
 26 25  1  0  0  0  0
 11 27  1  6  0  0  0
 28 26  1  0  0  0  0
 29 28  2  0  0  0  0
 20 15  1  0  0  0  0
  9 30  1  1  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 10 33  1  6  0  0  0
  2 34  1  1  0  0  0
 13 35  1  1  0  0  0
 20 36  1  6  0  0  0
 15 37  1  6  0  0  0
  7 38  1  6  0  0  0
 39 38  1  6  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 39  1  0  0  0  0
 43 45  1  6  0  0  0
 41 46  1  6  0  0  0
 40 47  1  1  0  0  0
 42 48  1  1  0  0  0
 45 49  1  0  0  0  0
M  END
>  <Mol_ID> (2,093)
4535

>  <Formula> (2,093)
C36H62O9

>  <MolWeight> (2,093)
638.87208

>  <Cat> (2,093)
S9318

>  <Name> (2,093)
(20R)-Ginsenoside Rh1

>  <Form> (2,093)
free base

>  <CAS> (2,093)
80952-71-2

$$$$
S9321 Topotecan.cdx
csChFnd80/03062013462D

 31 35  0  0  0  0  0  0  0  0999 V2000
    8.0252    1.9909    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3252    3.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0252    4.4157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4252    4.4157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1252    3.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5252    3.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2252    1.9909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5252    0.7784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1252    0.7784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4252    1.9909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0884    5.4561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8095    4.8867    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5305    5.4561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3979    4.6332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5442    3.2409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8232    2.6715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9558    3.4944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1189    5.2027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4201    2.4267    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1326    2.9874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9863    4.3798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3842    6.8485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2252    4.4157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6252    4.4157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.3252    5.6282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3252    3.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6252    1.9909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4439    1.4543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6655    1.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2774    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  1 10  2  0  0  0  0
  5 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 18 21  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
  2 17  1  0  0  0  0
  3 11  1  0  0  0  0
 20 22  2  0  0  0  0
 13 23  2  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 24 25  1  0  0  0  0
  6 24  1  0  0  0  0
  7 28  1  0  0  0  0
 19 29  1  6  0  0  0
 30 31  1  0  0  0  0
 19 30  1  1  0  0  0
M  END
>  <Mol_ID> (2,094)
4538

>  <Formula> (2,094)
C23H23N3O5

>  <MolWeight> (2,094)
421.44582

>  <Cat> (2,094)
S9321

>  <Name> (2,094)
Topotecan

>  <Form> (2,094)
free base

>  <CAS> (2,094)
123948-87-8

$$$$
P1017 Octreotide Acetate.cdx
csChFnd80/03062013462D

 71 75  0  0  0  0  0  0  0  0999 V2000
   13.3140    3.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1964    2.4084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3139    4.6244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4307    2.4093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6532    1.0759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8110    2.6768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1209    5.3124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.0198    1.0759    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7277    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8781    1.6104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9113    4.6244    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1209    6.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3364    0.2753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7017    5.3205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3222    7.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9113    7.3918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4921    4.6244    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7017    6.7207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5401    6.7042    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4921    3.2244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2742    5.3205    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7581    7.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5401    5.3039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2742    2.5202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2742    6.7207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8407    9.9020    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9593    6.7042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7581    4.5996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2742    1.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0648    3.2244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0648    7.4164    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4921    7.4164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6313   10.5981    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.9593    5.3039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0648    0.4158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8550    2.5202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8469    6.7207    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0648    8.8168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6313   12.0064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4134    9.9020    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.1773    4.5996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8550    1.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6371    7.4164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2742    9.5210    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.4134   12.7023    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.8656   12.6443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2036   10.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1773    3.2080    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4192    6.7207    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6371    8.8168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9942   14.1025    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.4134   14.1025    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2098    7.4164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4192    5.3205    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2036   14.7983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6313   14.7983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2098    8.8168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8407   14.1025    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.6313   16.1986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.5210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4192    9.5210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0505   14.7983    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000   10.9210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4192   10.9210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2682   14.1025    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.0505   16.1986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2098   11.6251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2682   12.7023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4778   14.7983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2682   16.9027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7134    8.6896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5  8  1  0  0  0  0
  6 10  2  0  0  0  0
  7 11  1  1  0  0  0
  7 12  1  0  0  0  0
  9 13  2  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  2  0  0  0  0
 14 17  1  0  0  0  0
 14 18  2  0  0  0  0
 19 15  1  6  0  0  0
 17 20  1  0  0  0  0
 17 21  1  6  0  0  0
 19 22  1  0  0  0  0
 19 23  1  0  0  0  0
 20 24  1  0  0  0  0
 21 25  1  0  0  0  0
 22 26  1  0  0  0  0
 22 27  2  0  0  0  0
 23 28  1  0  0  0  0
 24 29  2  0  0  0  0
 24 30  1  0  0  0  0
 25 31  1  0  0  0  0
 25 32  2  0  0  0  0
 33 26  1  1  0  0  0
 28 34  1  0  0  0  0
 29 35  1  0  0  0  0
 30 36  2  0  0  0  0
 31 37  1  1  0  0  0
 31 38  1  0  0  0  0
 33 39  1  0  0  0  0
 33 40  1  0  0  0  0
 34 41  1  0  0  0  0
 35 42  2  0  0  0  0
 36 42  1  0  0  0  0
 37 43  1  0  0  0  0
 38 44  1  0  0  0  0
 39 45  1  0  0  0  0
 39 46  2  0  0  0  0
 40 47  1  1  0  0  0
 41 48  1  0  0  0  0
 43 49  1  0  0  0  0
 43 50  2  0  0  0  0
 44 51  1  0  0  0  0
 52 45  1  1  0  0  0
 49 53  1  0  0  0  0
 49 54  1  6  0  0  0
 51 55  1  0  0  0  0
 52 56  1  0  0  0  0
 52 55  1  0  0  0  0
 53 57  1  0  0  0  0
 56 58  1  0  0  0  0
 56 59  2  0  0  0  0
 57 60  2  0  0  0  0
 57 61  1  0  0  0  0
 58 62  1  0  0  0  0
 60 63  1  0  0  0  0
 61 64  2  0  0  0  0
 62 65  1  0  0  0  0
 62 66  1  6  0  0  0
 63 67  2  0  0  0  0
 64 67  1  0  0  0  0
 65 68  1  0  0  0  0
 65 69  1  6  0  0  0
 66 70  1  0  0  0  0
 40 71  1  0  0  0  0
M  END
>  <Mol_ID> (2,095)
4542

>  <Formula> (2,095)
C49H66N10O10S2

>  <MolWeight> (2,095)
1019.23934

>  <Cat> (2,095)
P1017

>  <Name> (2,095)
Octreotide Acetate

>  <Form> (2,095)
Acetate

>  <CAS> (2,095)
79517-01-4

$$$$
S5371 Ajmaline.cdx
csChFnd80/03062013462D

 29 34  0  0  0  0  0  0  0  0999 V2000
    4.1379    3.5590    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5365    2.2682    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7527    3.5590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3907    5.5228    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0726    4.5665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8615    1.9209    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4131    1.4664    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3197    2.2983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8265    4.6095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1307    5.4284    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3487    6.7491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3845    4.2407    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7918    2.9157    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    6.1529    0.7418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4131    0.0728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9561    1.9809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4416    4.3050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1007    1.5736    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9926    2.5169    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    3.0229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3913    1.2906    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.0516    3.5161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4933    0.2831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8053    0.9948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6222    0.6174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1883    0.4202    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5584    6.1916    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9430    5.8272    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5080    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  6  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 25  1  1  0  0  0
  3  8  1  0  0  0  0
  3  9  2  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  6  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 26  1  6  0  0  0
  7 15  1  0  0  0  0
  7  8  1  0  0  0  0
  8 16  2  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 12  1  0  0  0  0
 10 27  1  1  0  0  0
 12 13  1  0  0  0  0
 12 28  1  6  0  0  0
 13 19  1  0  0  0  0
 14 18  1  0  0  0  0
 16 20  1  0  0  0  0
 17 20  2  0  0  0  0
 18 21  1  0  0  0  0
 18 29  1  1  0  0  0
 19 22  1  6  0  0  0
 19 21  1  0  0  0  0
 21 23  1  1  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (2,096)
4544

>  <Formula> (2,096)
C20H26N2O2

>  <MolWeight> (2,096)
326.43264

>  <Cat> (2,096)
S5371

>  <Name> (2,096)
Ajmaline

>  <Target> (2,096)
"Potassium Channel
Sodium Channel"

>  <Form> (2,096)
free base

>  <CAS> (2,096)
898839

>  <URL> (2,096)
http://selleckchem.com/products/.html

$$$$
S5372 Methyl Aminolevulinate Hydrochloride.cdx
csChFnd80/03062013462D

 11  9  0  0  0  0  0  0  0  0999 V2000
    2.4249    1.5507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.2507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.2507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.1507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.5507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5507    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.2507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.5507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.6507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.2507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4565    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  1  0  0  0  0
M  END
>  <Mol_ID> (2,097)
4545

>  <Formula> (2,097)
C6H12ClNO3

>  <MolWeight> (2,097)
181.61738

>  <Cat> (2,097)
S5372

>  <Name> (2,097)
Methyl Aminolevulinate Hydrochloride

>  <Target> (2,097)
Others

>  <Form> (2,097)
free base

>  <CAS> (2,097)
79416-27-6 

>  <URL> (2,097)
http://selleckchem.com/products/.html

$$$$
S5418 Parecoxib Sodium.cdx
csChFnd80/03062013462D

 27 29  0  0  0  0  0  0  0  0999 V2000
    6.3441    8.1813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0165    7.7399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9671    8.6734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2499   10.0400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5782   10.4822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6254    9.5530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6383    8.2325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2141    6.9033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8134    6.8929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3713    8.2210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4980    9.0521    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0544    5.7835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4463    5.9401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2774    4.8135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7178    3.5308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3257    3.3741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4931    4.5014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5581    2.4111    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.4420    1.5735    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6779    3.2514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4012    1.2876    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7697    1.4529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3071    2.7119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6293    0.3075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9819    0.4709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8516    0.0000    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11  7  2  0  0  0  0
  8 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
  9 26  1  0  0  0  0
 21 27  1  0  0  0  0
M  END
>  <Mol_ID> (2,098)
4549

>  <Formula> (2,098)
C19H17N2NaO4S

>  <MolWeight> (2,098)
392.40405

>  <Cat> (2,098)
S5418

>  <Name> (2,098)
Parecoxib Sodium

>  <Target> (2,098)
calcium channel

>  <Form> (2,098)
free base

>  <CAS> (2,098)
198470-85-8

>  <URL> (2,098)
http://selleckchem.com/products/.html

$$$$
S5533 Tobramycin sulfate.cdx
csChFnd80/03062013462D

 93 92  0  0  0  0  0  0  0  0999 V2000
   10.9038   16.2993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9156   17.6208    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1633   18.3469    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3718   17.6238    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3517   16.2312    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1737   15.5398    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1633   19.7468    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5641   15.5312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1737   14.1383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3861   13.4383    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7024   18.3212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4899   17.6212    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2790   18.3239    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0658   17.6277    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0621   16.2264    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2740   15.5238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870   16.2212    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2790   19.7239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8526   18.3282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6376   16.2291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6402   17.6282    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4291   18.3308    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2148   17.6325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   16.2331    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4222   15.5308    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000   15.5331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4222   14.1316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2097   13.4316    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291   19.7308    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994   15.5212    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496   15.5264    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5842   18.3238    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6301   16.6382    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9132   19.0208    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.4796   20.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8796   20.6500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   19.8796   22.0500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8796   19.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.2796   20.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9767    7.3305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9885    8.6520    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.2363    9.3781    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.4447    8.6550    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.4246    7.2624    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.2466    6.5711    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.2363   10.7781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6371    6.5624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2466    5.1696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4590    4.4696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7753    9.3525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5629    8.6525    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3519    9.3551    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1387    8.6590    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1350    7.2577    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3469    6.5550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5599    7.2524    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3519   10.7551    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9255    9.3594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7106    7.2604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7131    8.6594    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5020    9.3620    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2877    8.6637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2854    7.2643    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4951    6.5621    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0729    6.5643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4951    5.1628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2827    4.4629    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5020   10.7620    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7723    6.5524    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9225    6.5577    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.6572    9.3550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7030    7.6695    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9861   10.0520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.5526   15.9833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.9526   15.9833    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   19.9526   17.3833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.9526   14.5833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.3526   15.9833    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6984   11.0250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0984   11.0250    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   20.0984   12.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0984    9.6250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4984   11.0250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6984    6.0667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0984    6.0667    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   20.0984    7.4667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0984    4.6667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4984    6.0667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6255    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0255    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   20.0255    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0255    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.4255    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  3  7  1  6  0  0  0
  5  8  1  6  0  0  0
  9 10  1  0  0  0  0
  6  9  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 12 17  1  0  0  0  0
 13 18  1  6  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 20 25  1  0  0  0  0
 24 26  1  1  0  0  0
 27 28  1  0  0  0  0
 25 27  1  6  0  0  0
 22 29  1  1  0  0  0
 19 21  1  0  0  0  0
 14 19  1  1  0  0  0
 17 30  1  6  0  0  0
 15 31  1  6  0  0  0
 12 11  1  1  0  0  0
  2 11  1  0  0  0  0
  4 32  1  1  0  0  0
 21 33  1  6  0  0  0
  2 34  1  1  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  2  0  0  0  0
 36 39  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 40 45  1  0  0  0  0
 42 46  1  6  0  0  0
 44 47  1  6  0  0  0
 48 49  1  0  0  0  0
 45 48  1  1  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 51 56  1  0  0  0  0
 52 57  1  6  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
 62 63  1  0  0  0  0
 63 64  1  0  0  0  0
 59 64  1  0  0  0  0
 63 65  1  1  0  0  0
 66 67  1  0  0  0  0
 64 66  1  6  0  0  0
 61 68  1  1  0  0  0
 58 60  1  0  0  0  0
 53 58  1  1  0  0  0
 56 69  1  6  0  0  0
 54 70  1  6  0  0  0
 51 50  1  1  0  0  0
 41 50  1  0  0  0  0
 43 71  1  1  0  0  0
 60 72  1  6  0  0  0
 41 73  1  1  0  0  0
 74 75  1  0  0  0  0
 75 76  2  0  0  0  0
 75 77  2  0  0  0  0
 75 78  1  0  0  0  0
 79 80  1  0  0  0  0
 80 81  2  0  0  0  0
 80 82  2  0  0  0  0
 80 83  1  0  0  0  0
 84 85  1  0  0  0  0
 85 86  2  0  0  0  0
 85 87  2  0  0  0  0
 85 88  1  0  0  0  0
 89 90  1  0  0  0  0
 90 91  2  0  0  0  0
 90 92  2  0  0  0  0
 90 93  1  0  0  0  0
M  END
>  <Mol_ID> (2,099)
4551

>  <Formula> (2,099)
C36H84N10O38S5

>  <MolWeight> (2,099)
1425.42136

>  <Cat> (2,099)
S5533

>  <Name> (2,099)
Tobramycin sulfate

>  <Form> (2,099)
free base

>  <CAS> (2,099)
79645-27-5

$$$$
S5592 Vitamin A.cdx
csChFnd80/03062013462D

 21 21  0  0  0  0  0  0  0  0999 V2000
   13.3683    2.9305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1535    2.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9431    2.9280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7171    2.2201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5168    2.9131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2858    2.2024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0880    2.8939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8557    2.1824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6586    2.8736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5787    2.2317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4261    2.1619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4261    0.7138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2353    2.8426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3525    3.8992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1500    3.8942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6625    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0880    4.2764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9431    4.3177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  1 10  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 12 19  1  0  0  0  0
  9 11  1  0  0  0  0
  7 20  1  0  0  0  0
  3 21  1  0  0  0  0
M  END
>  <Mol_ID> (2,100)
4554

>  <Formula> (2,100)
C20H30O

>  <MolWeight> (2,100)
286.4516

>  <Cat> (2,100)
S5592

>  <Name> (2,100)
Vitamin A

>  <Target> (2,100)
Others

>  <Form> (2,100)
free base

>  <CAS> (2,100)
68-26-8

>  <URL> (2,100)
http://selleckchem.com/products/.html

$$$$
S5278 Tedizolid.cdx
csChFnd80/03062013462D

 27 30  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.5694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2790    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4116    0.8229    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7431    0.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5660    1.5229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7431    2.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4116    2.2229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9660    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6660    0.3105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0660    0.3105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7660    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0660    2.7353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6660    2.7353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1660    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8660    0.3105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2660    0.3105    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9660    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2660    2.7353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8660    2.7353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3660    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1889    0.3903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.5203    0.8229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.5203    2.2229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.1889    2.6555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1757    3.9870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.6530    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7660    3.9478    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  3  1  0  0  0  0
  5  8  1  0  0  0  0
  9 10  2  0  0  0  0
 11 12  2  0  0  0  0
 13  8  2  0  0  0  0
 11 14  1  0  0  0  0
 15 16  2  0  0  0  0
 17 18  2  0  0  0  0
 19 14  2  0  0  0  0
 17 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 23 24  2  0  0  0  0
 24 20  1  0  0  0  0
 23 22  1  0  0  0  0
 19 18  1  0  0  0  0
 14 15  1  0  0  0  0
 16 17  1  0  0  0  0
 13 12  1  0  0  0  0
 10 11  1  0  0  0  0
  9  8  1  0  0  0  0
  6 25  2  0  0  0  0
 22 26  1  0  0  0  0
 12 27  1  0  0  0  0
M  END
>  <Mol_ID> (2,101)
4556

>  <Formula> (2,101)
C17H15FN6O3

>  <MolWeight> (2,101)
370.3378032

>  <Cat> (2,101)
S5278

>  <Name> (2,101)
Tedizolid

>  <Target> (2,101)
Bacterial

>  <CAS> (2,101)
856866-72-3

>  <URL> (2,101)
http://selleckchem.com/products/.html

$$$$
S5535 Moxifloxacin.cdx
csChFnd80/03062013462D

 31 35  0  0  0  0  0  0  0  0999 V2000
    5.5282    4.9958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5282    3.5958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7406    2.8958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7406    5.6958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9531    4.9958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9531    3.5958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1655    2.8958    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3779    3.5958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3779    4.9958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1655    5.6958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1655    1.4958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8655    0.2834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4655    0.2834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5904    5.6958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8028    4.9958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5904    7.0958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1655    7.0958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3157    5.6958    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3157    2.8958    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0368    3.4653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1694    1.5035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    1.2124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1000    2.4249    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7000    2.4249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5306    3.7038    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6229    0.0798    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7406    1.4958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5282    0.7958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 18  1  0  0  0  0
  4  1  1  0  0  0  0
  2  3  1  0  0  0  0
  2 19  1  0  0  0  0
  3 30  1  0  0  0  0
  3  6  2  0  0  0  0
  5  4  2  0  0  0  0
  5  6  1  0  0  0  0
 10  5  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  2  0  0  0  0
  9 14  1  0  0  0  0
  9 10  1  0  0  0  0
 10 17  2  0  0  0  0
 11 13  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 19 20  1  0  0  0  0
 21 19  1  0  0  0  0
 20 23  1  0  0  0  0
 22 21  1  0  0  0  0
 22 29  1  1  0  0  0
 22 23  1  0  0  0  0
 22 27  1  0  0  0  0
 23 28  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
>  <Mol_ID> (2,102)
4560

>  <Formula> (2,102)
C21H24FN3O4

>  <MolWeight> (2,102)
401.4313632

>  <Cat> (2,102)
S5535

>  <Name> (2,102)
 Moxifloxacin

>  <Form> (2,102)
free base

>  <CAS> (2,102)
151096-09-2

$$$$
S5564 Xylazine.cdx
csChFnd80/03062013462D

 15 16  0  0  0  0  0  0  0  0999 V2000
    4.8498    0.7000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
  8 13  2  0  0  0  0
 13 14  1  0  0  0  0
  9 15  1  0  0  0  0
  7  8  1  0  0  0  0
M  END
>  <Mol_ID> (2,103)
4562

>  <Formula> (2,103)
C12H16N2S

>  <MolWeight> (2,103)
220.33384

>  <Cat> (2,103)
S5564

>  <Name> (2,103)
Xylazine

>  <Target> (2,103)
Adrenergic Receptor

>  <Form> (2,103)
free base

>  <CAS> (2,103)
7361-61-7

>  <URL> (2,103)
http://selleckchem.com/products/.html

$$$$
S5627 Amsacrine hydrochloride.cdx
csChFnd80/03062013462D

 29 31  0  0  0  0  0  0  0  0999 V2000
    8.4807    7.0099    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2683    6.3099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0435    6.9973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8567    6.3093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8479    4.9012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0826    4.1977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2851    4.9146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6443    7.0093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4318    6.3093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6982    6.3069    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.9965    5.0915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3965    7.5164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9107    5.6069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6359    4.2015    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0616    2.8028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2744    2.1035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2753    0.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0632    0.0029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8504    0.7022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6384    0.0015    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4256    0.7007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2136    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0008    0.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2120    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.1007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6359    2.8015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    2.1022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8709    1.8538    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  2  7  2  0  0  0  0
  8  9  1  0  0  0  0
  4  8  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
  1 10  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 21 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 19 28  1  0  0  0  0
 15 28  1  0  0  0  0
 14 27  1  0  0  0  0
  5 14  1  0  0  0  0
M  END
>  <Mol_ID> (2,104)
4565

>  <Formula> (2,104)
C21H20ClN3O3S

>  <MolWeight> (2,104)
429.9198

>  <Cat> (2,104)
S5627

>  <Name> (2,104)
Amsacrine hydrochloride

>  <Target> (2,104)
Others

>  <Form> (2,104)
free base

>  <CAS> (2,104)
54301-15-4

>  <URL> (2,104)
http://selleckchem.com/products/.html

$$$$
S5392 Mepivacaine.cdx
csChFnd80/03062013462D

 18 19  0  0  0  0  0  0  0  0999 V2000
    7.2746    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  2  7  1  0  0  0  0
  1 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 11 16  2  0  0  0  0
 16 17  1  0  0  0  0
 12 18  1  0  0  0  0
  9 11  1  0  0  0  0
M  END
>  <Mol_ID> (2,105)
4571

>  <Formula> (2,105)
C15H22N2O

>  <MolWeight> (2,105)
246.34798

>  <Cat> (2,105)
S5392

>  <Name> (2,105)
Mepivacaine

>  <Target> (2,105)
Sodium Channel

>  <Form> (2,105)
free base

>  <CAS> (2,105)
96-88-8 

>  <URL> (2,105)
http://selleckchem.com/products/.html

$$$$
S5491 Lomefloxacin.cdx
csChFnd80/03062013462D

 25 27  0  0  0  0  0  0  0  0999 V2000
    7.2452    2.7744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2452    4.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4536    2.1073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0417    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4536    4.9251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0417    4.9251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6620    2.7744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4536    0.6718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8333    2.7744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0417    0.6718    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.6620    4.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4536    6.3124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8333    4.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6620    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6251    2.1073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8703    4.9251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6251    4.9251    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4166    2.7744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6251    0.6718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0787    4.2533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8703    6.3124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.1073    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4166    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.6718    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  2  0  0  0  0
  6 13  2  0  0  0  0
  7 11  2  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 13  1  0  0  0  0
 11 16  1  0  0  0  0
 13 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 16 21  2  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (2,106)
4572

>  <Formula> (2,106)
C17H19F2N3O3

>  <MolWeight> (2,106)
351.3478664

>  <Cat> (2,106)
S5491

>  <Name> (2,106)
Lomefloxacin

>  <Target> (2,106)
Bacterial

>  <Form> (2,106)
free base

>  <CAS> (2,106)
98079-51-7

>  <URL> (2,106)
http://selleckchem.com/products/.html

$$$$
S5507 Trimebutine maleate.cdx
csChFnd80/03062013462D

 36 36  0  0  0  0  0  0  0  0999 V2000
    9.6995    4.2000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.3995    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9995    2.9876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7995    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.6249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5995    2.9876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4995    6.6249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3995    7.8373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7995    7.8373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6620    4.2418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6533    2.8418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8788    4.9342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8613    2.1343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0868    4.2267    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8875    6.3342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0781    2.8267    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8526    0.7343    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
 14 17  2  0  0  0  0
 16 18  1  0  0  0  0
 16 19  2  0  0  0  0
 18 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 21 24  1  0  0  0  0
 21 22  2  0  0  0  0
 22 25  1  0  0  0  0
 23 26  1  0  0  0  0
 24 27  1  0  0  0  0
 25 28  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  2  0  0  0  0
 32 35  1  0  0  0  0
 32 36  2  0  0  0  0
M  END
>  <Mol_ID> (2,107)
4574

>  <Formula> (2,107)
C26H33NO9

>  <MolWeight> (2,107)
503.54152

>  <Cat> (2,107)
S5507

>  <Name> (2,107)
Trimebutine maleate

>  <Target> (2,107)
Lamin A Splicing

>  <CAS> (2,107)
34140-59-5

>  <URL> (2,107)
http://selleckchem.com/products/.html

$$$$
S5703 Carvedilol Phosphate.cdx
csChFnd80/03062013462D

 36 37  0  0  0  0  0  0  0  0999 V2000
   15.7617    3.9182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    3.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    3.9182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    5.3182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    5.3182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    6.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8021    6.2550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.2326    7.5339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8403    7.3876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0174    8.5202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5868    9.7992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9792    9.9455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8021    8.8129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.0182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    5.3182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.0182    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.6995    7.4182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.3182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.0182    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.3182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.3182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.3182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.4182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.1182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.4182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.1182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.4182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3605    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7605    1.4000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    7.1605    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7605    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7605    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0055    1.4159    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  6  4  1  0  0  0  0
  4 14  1  0  0  0  0
  7  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  9  1  0  0  0  0
  8  7  1  0  0  0  0
  8  9  2  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 18  1  0  0  0  0
 16 17  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 28  2  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 31 32  1  0  0  0  0
 32 34  1  0  0  0  0
 32 35  2  0  0  0  0
 32 33  1  0  0  0  0
A   36
?0.5H2O?
M  END
>  <Mol_ID> (2,108)
4578

>  <Formula> (2,108)
C24H29N2O8PR

>  <MolWeight> (2,108)
504.469421

>  <Cat> (2,108)
S5703

>  <Name> (2,108)
Carvedilol Phosphate

>  <Target> (2,108)
Others

>  <Form> (2,108)
free base

>  <CAS> (2,108)
610309-89-2 

>  <URL> (2,108)
http://selleckchem.com/products/.html

$$$$
S5287 Tiletamine Hydrochloride.cdx
csChFnd80/03062013462D

 16 16  0  0  0  0  0  0  0  0999 V2000
    3.6556    3.1333    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.3022    2.7752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8781    3.7975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6537    1.7246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9608    4.3368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8173    1.5151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2071    3.6617    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0602    3.1193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1352    5.1632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8707    1.0227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5353    5.6116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4126    1.5397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0678    1.7161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7185    6.7358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6475    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  2  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 13  2  0  0  0  0
M  END
>  <Mol_ID> (2,109)
4582

>  <Formula> (2,109)
C12H18ClNOS

>  <MolWeight> (2,109)
259.79542

>  <Cat> (2,109)
S5287

>  <Name> (2,109)
Tiletamine Hydrochloride

>  <Target> (2,109)
ER-alpha

>  <CAS> (2,109)
14176-50-2

>  <URL> (2,109)
http://selleckchem.com/products/.html

$$$$
S4997 4-Butylresorcinol.cdx
csChFnd80/03062013462D

 12 12  0  0  0  0  0  0  0  0999 V2000
    3.6356    2.1224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4180    2.8241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6356    0.7190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8567    2.8412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2210    2.1224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4180    4.2241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4352    0.0378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0743    2.1602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2210    0.7190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2713    2.8584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4889    2.1979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
M  END
>  <Mol_ID> (2,110)
4593

>  <Formula> (2,110)
C10H14O2

>  <MolWeight> (2,110)
166.21696

>  <Cat> (2,110)
S4997

>  <Name> (2,110)
4-Butylresorcinol

>  <Target> (2,110)
Tyrosinase

>  <CAS> (2,110)
18979-61-8

>  <URL> (2,110)
http://selleckchem.com/products/.html

$$$$
S5416 Metyrapone.cdx
csChFnd80/03062013462D

 17 18  0  0  0  0  0  0  0  0999 V2000
    5.7468    1.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3468    1.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4468    2.8052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4468    0.3803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6468    2.8052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6468    0.3803    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8468    2.8052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8468    0.3803    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4343    2.1052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8592    3.5052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9468    4.0176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5468    1.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2403    2.7946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4343    0.6841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2494    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  7 12  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  2  0  0  0  0
  9 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  2  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Mol_ID> (2,111)
4594

>  <Formula> (2,111)
C14H14N2O

>  <MolWeight> (2,111)
226.27376

>  <Cat> (2,111)
S5416

>  <Name> (2,111)
Metyrapone

>  <Target> (2,111)
"Cytochrome P450
Autophagy"

>  <Form> (2,111)
free base

>  <CAS> (2,111)
54-36-4

>  <URL> (2,111)
http://selleckchem.com/products/.html

$$$$
S5488 Fluorescein.cdx
csChFnd80/03062013462D

 25 29  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9824    3.6229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5497    4.9544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1497    4.9544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7171    3.6229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2130    5.9948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8436    5.7037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4109    4.3722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3477    3.3318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3726    6.0870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  1  0  0  0  0
  6  8  1  0  0  0  0
  7 12  2  0  0  0  0
  9 13  2  0  0  0  0
 10 13  1  0  0  0  0
 11 14  2  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
  1 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19  1  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 19  1  0  0  0  0
 17 24  2  0  0  0  0
 14 25  1  0  0  0  0
M  END
>  <Mol_ID> (2,112)
4598

>  <Formula> (2,112)
C20H12O5

>  <MolWeight> (2,112)
332.30628

>  <Cat> (2,112)
S5488

>  <Name> (2,112)
Fluorescein

>  <Target> (2,112)
Fluorescent Dyes/Probes

>  <Form> (2,112)
free base

>  <CAS> (2,112)
153954

>  <URL> (2,112)
http://selleckchem.com/products/.html
http://selleckchem.com/products/.html

$$$$
S5387 D-Tagatose.cdx
csChFnd80/03062013462D

 12 11  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  7  1  0  0  0  0
  3  8  1  6  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  7 11  1  0  0  0  0
  9 12  1  0  0  0  0
M  END
>  <Mol_ID> (2,113)
4600

>  <Formula> (2,113)
C6H12O6

>  <MolWeight> (2,113)
180.15588

>  <Cat> (2,113)
S5387

>  <Name> (2,113)
D-Tagatose

>  <Target> (2,113)
Others

>  <Form> (2,113)
free base

>  <CAS> (2,113)
87-81-0 

>  <URL> (2,113)
http://selleckchem.com/products/.html

$$$$
S5600 Flavokawain A.cdx
csChFnd80/03062013462D

 23 24  0  0  0  0  0  0  0  0999 V2000
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7  9  1  0  0  0  0
 11 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <Mol_ID> (2,114)
4602

>  <Formula> (2,114)
C18H18O5

>  <MolWeight> (2,114)
314.33252

>  <Cat> (2,114)
S5600

>  <Name> (2,114)
Flavokawain A

>  <Target> (2,114)
ABCG2

>  <Form> (2,114)
free base

>  <CAS> (2,114)
3420-72-2

>  <URL> (2,114)
http://selleckchem.com/products/.html

$$$$
S5606 Sulfamide.cdx
csChFnd80/03062013462D

  5  4  0  0  0  0  0  0  0  0999 V2000
    1.4000    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
M  END
>  <Mol_ID> (2,115)
4607

>  <Formula> (2,115)
H4N2O2S

>  <MolWeight> (2,115)
96.10896

>  <Cat> (2,115)
S5606

>  <Name> (2,115)
Sulfamide

>  <Target> (2,115)
CA6

>  <Form> (2,115)
free base

>  <CAS> (2,115)
7803-58-9

>  <URL> (2,115)
http://selleckchem.com/products/.html

$$$$
S5609 Chicago Sky Blue 6B.cdx
csChFnd80/03062013462D

 64 65  0  0  0  0  0  0  0  0999 V2000
    5.0123    2.4930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7123    3.7055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6123    2.4930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7123    1.2806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0123    4.9179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1123    3.7055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9123    3.7055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9123    1.2806    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.1123    1.2806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6123    4.9179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7123    6.1303    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8123    2.4930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8123    4.9179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6998    1.9806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1247    0.5806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2123    0.0682    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.9123    6.1303    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.2123    2.4930    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6998    5.4303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1247    6.8303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2123    7.3428    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.9123    1.2806    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3123    1.2806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0123    2.4930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0123    0.0682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4123    2.4930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3123    3.7055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4123    0.0682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1123    1.2806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0123    4.9179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5123    1.2806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2123    2.4930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2123    0.0682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6123    2.4930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6123    0.0682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3123    1.2806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3123    3.7055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.7123    1.2806    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.6123    4.9179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4123    2.4930    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.8123    2.4930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5123    3.7055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5123    1.2806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9123    3.7055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8123    4.9179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.9123    1.2806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6123    2.4930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6123    4.9179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0123    2.4930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0123    4.9179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9123    6.1303    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.7123    3.7055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7123    1.2806    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   26.7123    6.1303    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   27.9247    1.9806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.4998    0.5806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.4123    0.0682    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   27.9247    5.4303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.4998    6.8303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.4123    7.3428    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.1463    7.3902    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   28.7561    0.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   28.7561    7.3902    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0732    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  6 13  1  0  0  0  0
  7 10  2  0  0  0  0
  8 14  2  0  0  0  0
  8 15  2  0  0  0  0
  8 16  1  0  0  0  0
  9 12  1  0  0  0  0
 10 17  1  0  0  0  0
 12 18  1  0  0  0  0
 17 19  2  0  0  0  0
 17 20  2  0  0  0  0
 17 21  1  0  0  0  0
 18 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 25 28  2  0  0  0  0
 26 29  2  0  0  0  0
 27 30  1  0  0  0  0
 28 29  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 32 34  1  0  0  0  0
 33 35  2  0  0  0  0
 34 36  2  0  0  0  0
 34 37  1  0  0  0  0
 35 36  1  0  0  0  0
 36 38  1  0  0  0  0
 37 39  1  0  0  0  0
 38 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
 42 44  1  0  0  0  0
 42 45  1  0  0  0  0
 43 46  2  0  0  0  0
 44 47  1  0  0  0  0
 44 48  2  0  0  0  0
 46 47  1  0  0  0  0
 47 49  2  0  0  0  0
 48 50  1  0  0  0  0
 48 51  1  0  0  0  0
 49 52  1  0  0  0  0
 49 53  1  0  0  0  0
 50 54  1  0  0  0  0
 50 52  2  0  0  0  0
 53 55  2  0  0  0  0
 53 56  2  0  0  0  0
 53 57  1  0  0  0  0
 54 58  2  0  0  0  0
 54 59  2  0  0  0  0
 54 60  1  0  0  0  0
M  END
>  <Mol_ID> (2,116)
4609

>  <Formula> (2,116)
C34H24N6Na4O16S4

>  <MolWeight> (2,116)
992.80404

>  <Cat> (2,116)
S5609

>  <Name> (2,116)
Chicago Sky Blue 6B

>  <Target> (2,116)
Others

>  <Form> (2,116)
free base

>  <CAS> (2,116)
259444

>  <URL> (2,116)
http://selleckchem.com/products/.html

$$$$
S5504 Ropivacaine.cdx
csChFnd80/03062013462D

 20 21  0  0  0  0  0  0  0  0999 V2000
    6.0496    2.1002    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2621    2.8002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8414    2.7977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    0.7002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4746    2.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2621    4.1953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6332    2.1002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8414    4.1929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2621    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4746    0.7002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4703    4.8929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    2.7977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4703    6.2880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.0977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    4.1978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    0.7026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    4.8977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6332    4.8953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  1  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  9 10  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  2  0  0  0  0
 15 20  1  0  0  0  0
 16 19  2  0  0  0  0
 18 19  1  0  0  0  0
M  END
>  <Mol_ID> (2,117)
4614

>  <Formula> (2,117)
C17H26N2O

>  <MolWeight> (2,117)
274.40114

>  <Cat> (2,117)
S5504

>  <Name> (2,117)
Ropivacaine

>  <Target> (2,117)
Potassium Channel

>  <CAS> (2,117)
84057-95-4

>  <URL> (2,117)
http://selleckchem.com/products/.html

$$$$
S5644 Ceftriaxone Sodium.cdx
csChFnd80/03062013462D

 39 40  0  0  0  0  0  0  0  0999 V2000
    6.2700   10.8200    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    8.4270    7.9346    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6368    8.6391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8547    7.9420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8599    6.5340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6411    5.8242    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.4159    6.5255    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0229    6.5203    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0176    7.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6316   10.0359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8483   10.7445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4235   10.7274    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   12.0575    8.6425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2816    7.9419    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   16.9129    8.6509    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7042    7.9470    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.4869    8.6438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4817   10.0412    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.6926   10.7463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9082   10.0506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1178   10.7549    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   15.6874   12.1457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7094    6.5457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0368    8.9315    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0325    5.5552    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6788    5.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3195    7.2689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6935    4.9224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3399    5.2797    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3536    4.2860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.6433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3018    1.6763    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.9508    1.3089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1839    2.4802    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0609    3.5715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3698    3.0746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4540    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0621    5.1851    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3337   10.7989    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  2  9  1  0  0  0  0
  2  7  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  3 10  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 15 20  2  0  0  0  0
 20 21  1  0  0  0  0
 19 22  2  0  0  0  0
 16 23  1  0  0  0  0
 14 17  1  0  0  0  0
 13 14  1  0  0  0  0
  4 13  1  0  0  0  0
  9 24  2  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 28 29  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 32 36  1  0  0  0  0
 33 37  1  0  0  0  0
 28 35  1  0  0  0  0
 25 26  1  0  0  0  0
  8 25  1  6  0  0  0
  7 38  1  1  0  0  0
M  END
>  <Mol_ID> (2,118)
4620

>  <Formula> (2,118)
C18H16N8Na2O7S3

>  <MolWeight> (2,118)
598.54358

>  <Cat> (2,118)
S5644

>  <Name> (2,118)
Ceftriaxone Sodium

>  <Target> (2,118)
Others

>  <Form> (2,118)
free base

>  <CAS> (2,118)
74578-69-1

>  <URL> (2,118)
http://selleckchem.com/products/.html

$$$$
S9038 Calycosin.cdx
csChFnd80/03062013462D

 21 23  0  0  0  0  0  0  0  0999 V2000
    6.0707    4.1901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2859    3.4951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8611    3.4852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0650    5.5901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2916    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    4.1803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8668    2.0852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.2852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5069    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7108    3.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6401    5.5803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4362    3.4754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7165    2.1049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5126    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.2753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2210    4.1704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9317    1.4098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2153    5.5704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1413    2.1147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  2  0  0  0  0
  7 13  1  0  0  0  0
  9 12  1  0  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 11 14  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  2  0  0  0  0
 14 18  1  0  0  0  0
 16 19  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
M  END
>  <Mol_ID> (2,119)
4625

>  <Formula> (2,119)
C16H12O5

>  <MolWeight> (2,119)
284.26348

>  <Cat> (2,119)
S9038

>  <Name> (2,119)
Calycosin

>  <Form> (2,119)
free base

>  <CAS> (2,119)
20575-57-9

$$$$
S9041 Corosolic acid.cdx
csChFnd80/03062013462D

 37 41  0  0  0  0  0  0  0  0999 V2000
    7.2808    5.5602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6299    3.4831    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2808    4.1754    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0640    3.4831    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4768    6.2736    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6938    5.5813    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8469    4.1754    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6299    2.0982    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4130    1.4058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0640    6.2527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4130    4.1754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1960    2.0982    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8058    4.9937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4768    7.6584    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1960    3.4831    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4768    3.4831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0640    2.0982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8469    5.5602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6938    4.1754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8469    1.4058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9107    6.2736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8058    3.6299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6728    8.3928    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9107    7.6795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6299    4.8259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2808    2.7696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9809    5.7070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0640    4.8259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9303    0.0419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7277    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2808    8.3090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6519    9.7566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8469    2.8955    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4559    4.9937    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6299    0.8182    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  5  1  1  0  0  0  0
 10  1  2  0  0  0  0
  2  7  1  0  0  0  0
  8  2  1  0  0  0  0
 11  2  1  0  0  0  0
  2 25  1  1  0  0  0
  4  3  1  0  0  0  0
 16  3  1  0  0  0  0
  3 27  1  6  0  0  0
 17  4  1  0  0  0  0
  4 29  1  1  0  0  0
  7  4  1  0  0  0  0
  6  5  1  0  0  0  0
 14  5  1  0  0  0  0
  5 36  1  1  0  0  0
  6 13  1  1  0  0  0
 19  6  1  0  0  0  0
 21  6  1  0  0  0  0
  7 18  1  0  0  0  0
  7 35  1  6  0  0  0
  9  8  1  0  0  0  0
  8 37  1  6  0  0  0
  8 20  1  0  0  0  0
 31  9  1  0  0  0  0
 32  9  1  0  0  0  0
 12  9  1  0  0  0  0
 18 10  1  0  0  0  0
 15 11  1  0  0  0  0
 12 15  1  0  0  0  0
 12 26  1  1  0  0  0
 22 13  2  0  0  0  0
 28 13  1  0  0  0  0
 23 14  1  0  0  0  0
 14 33  1  1  0  0  0
 15 30  1  6  0  0  0
 16 19  1  0  0  0  0
 20 17  1  0  0  0  0
 21 24  1  0  0  0  0
 24 23  1  0  0  0  0
 23 34  1  6  0  0  0
M  END
>  <Mol_ID> (2,120)
4626

>  <Formula> (2,120)
C30H48O4

>  <MolWeight> (2,120)
472.69972

>  <Cat> (2,120)
S9041

>  <Name> (2,120)
Corosolic acid

>  <Form> (2,120)
free base

>  <CAS> (2,120)
4547-24-4

$$$$
S9032 Sanguinarine.cdx
csChFnd80/03062013462D

 25 30  0  0  0  0  0  0  0  0999 V2000
    7.0042    0.6998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7918    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5794    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7918    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7919    4.2000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    7.0044    4.8998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2167    4.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4292    4.8997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6417    4.1997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6415    2.7997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4290    2.0997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2167    2.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0042    2.0998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6821    5.1364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1128    6.4154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7204    6.2691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8230    2.5327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    0.2674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1545    0.7002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1545    2.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3670    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5794    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
  5 14  2  0  0  0  0
  1 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
  9 17  1  0  0  0  0
 10 15  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 18 22  1  0  0  0  0
 22 24  1  0  0  0  0
 21 23  1  0  0  0  0
  3 23  2  0  0  0  0
  4 24  2  0  0  0  0
  6 25  1  0  0  0  0
M  END
>  <Mol_ID> (2,121)
4632

>  <Formula> (2,121)
C20H14NO4+

>  <MolWeight> (2,121)
332.32946

>  <Cat> (2,121)
S9032

>  <Name> (2,121)
Sanguinarine

>  <Form> (2,121)
free base

>  <CAS> (2,121)
2447-54-3

$$$$
S9036 (20R)Ginsenoside Rh2.cdx
csChFnd80/03062013462D

 48 52  0  0  0  0  0  0  0  0999 V2000
    4.8497    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3747    0.3275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1745    0.3275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6995    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.2707    2.8077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4558    3.7674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2787    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4558    6.0326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.8885    7.3641    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.2199    6.9315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2099    7.9214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5622    7.5591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5521    8.5490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9044    8.1867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1898    9.9013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5570    7.7967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    5.6000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6995    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4870    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4870    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3211    8.6956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2707    6.9923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8558    6.0326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  6  0  0  0
  3  5  1  0  0  0  0
  5  6  1  1  0  0  0
  5  7  1  0  0  0  0
  7  8  1  6  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  1  0  0  0
 11 12  1  0  0  0  0
  2 10  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  6  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 27 26  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 28 35  1  6  0  0  0
 27 36  1  0  0  0  0
 23 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 22 39  1  0  0  0  0
 39 40  1  0  0  0  0
 15 40  1  0  0  0  0
 19 40  1  0  0  0  0
 40 41  1  1  0  0  0
 28 42  1  1  0  0  0
 37 43  1  1  0  0  0
 13  1  1  1  0  0  0
 36 44  1  1  0  0  0
 19 45  1  6  0  0  0
 39 46  1  6  0  0  0
 22 47  1  1  0  0  0
 27 48  1  6  0  0  0
M  END
>  <Mol_ID> (2,122)
4634

>  <Formula> (2,122)
C36H62O8

>  <MolWeight> (2,122)
622.87268

>  <Cat> (2,122)
S9036

>  <Name> (2,122)
(20R)Ginsenoside Rh2

>  <Form> (2,122)
free base

>  <CAS> (2,122)
112246-15-8

$$$$
S9009 23-Hydroxybetulinic acid.cdx
csChFnd80/03062013462D

 38 42  0  0  0  0  0  0  0  0999 V2000
    1.2118    4.6576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2118    3.2558    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4237    2.5614    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6421    3.2558    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6421    4.6576    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4237    5.3586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8475    2.5614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0593    3.2558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0593    4.6576    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8475    5.3586    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2778    5.3586    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2778    6.7539    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0593    7.4548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8475    6.7539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4832    4.6576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6950    5.3586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6950    6.7539    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4832    7.4548    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7294    1.3560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6421    6.0595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0593    6.0595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9070    6.0595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2778    3.9567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1247    1.3560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9070    7.4548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9070    8.8567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4832    8.8567    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6421    1.8605    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8475    3.9567    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2713    9.5576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0593    8.8567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2713   10.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2778    8.1557    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4832    6.0595    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1189    6.7539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9070    4.6576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.5614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7644    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 12  1  0  0  0  0
  3 19  1  1  0  0  0
  5 20  1  1  0  0  0
  9 21  1  1  0  0  0
 17 22  1  1  0  0  0
 11 23  1  6  0  0  0
  3 24  1  6  0  0  0
 17 25  1  0  0  0  0
 25 26  1  0  0  0  0
 27 18  1  0  0  0  0
  4 28  1  6  0  0  0
 10 29  1  6  0  0  0
 14 13  1  0  0  0  0
 11  9  1  0  0  0  0
 27 26  1  0  0  0  0
 27 30  1  6  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 12 33  1  1  0  0  0
 18 34  1  6  0  0  0
 22 35  1  0  0  0  0
 22 36  2  0  0  0  0
  2 37  1  1  0  0  0
 24 38  1  0  0  0  0
M  END
>  <Mol_ID> (2,123)
4637

>  <Formula> (2,123)
C30H48O4

>  <MolWeight> (2,123)
472.69972

>  <Cat> (2,123)
S9009

>  <Name> (2,123)
23-Hydroxybetulinic acid

>  <Form> (2,123)
free base

>  <CAS> (2,123)
85999-40-2

$$$$
S9017 Columbianadin.cdx
csChFnd80/03062013462D

 24 26  0  0  0  0  0  0  0  0999 V2000
    4.8471    2.8104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6364    2.1077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1194    3.0645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4255    2.8104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3637    6.7142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5637    4.2894    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1611    4.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6637    5.5018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2637    5.5018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4255    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6364    0.7027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7637    6.7142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2147    0.7027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6637    7.9267    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8471    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4637    7.9267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5068    6.8805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9482    5.9806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4637    5.5018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7637    9.1391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  1  2  0  0  0  0
  8  1  1  0  0  0  0
  5  2  1  0  0  0  0
 13  2  2  0  0  0  0
  3  4  1  0  0  0  0
  7  3  1  0  0  0  0
 17  4  1  0  0  0  0
 11  5  1  0  0  0  0
  6  9  1  0  0  0  0
 14  6  1  0  0  0  0
 16  6  2  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  1  0  0  0
  9 10  1  0  0  0  0
 21 10  1  0  0  0  0
 22 10  1  0  0  0  0
 18 11  2  0  0  0  0
 11 15  1  0  0  0  0
 12 13  1  0  0  0  0
 15 12  2  0  0  0  0
 13 19  1  0  0  0  0
 20 14  2  0  0  0  0
 23 14  1  0  0  0  0
 19 17  2  0  0  0  0
 24 20  1  0  0  0  0
M  END
>  <Mol_ID> (2,124)
4641

>  <Formula> (2,124)
C19H20O5

>  <MolWeight> (2,124)
328.3591

>  <Cat> (2,124)
S9017

>  <Name> (2,124)
Columbianadin

>  <Form> (2,124)
free base

>  <CAS> (2,124)
5058-13-9

$$$$
S9018 Luteoloside.cdx
csChFnd80/03062013462D

 32 35  0  0  0  0  0  0  0  0999 V2000
   12.1243    3.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1243    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    1.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8498    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4248    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4248    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2125    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0623    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    3.4996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    4.1995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7622    5.5993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5499    6.2996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3373    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9748    6.2990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    3.4991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  4  9  2  0  0  0  0
  9 10  1  0  0  0  0
  1 10  1  0  0  0  0
  3 11  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 13 18  1  0  0  0  0
 19 20  1  0  0  0  0
 18 19  1  1  0  0  0
 17 21  1  6  0  0  0
 16 22  1  1  0  0  0
 15 23  1  6  0  0  0
 14 12  1  1  0  0  0
  7 12  1  0  0  0  0
  5 24  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 25 30  2  0  0  0  0
 28 31  1  0  0  0  0
 27 32  1  0  0  0  0
  1 25  1  0  0  0  0
M  END
>  <Mol_ID> (2,125)
4642

>  <Formula> (2,125)
C21H20O11

>  <MolWeight> (2,125)
448.3769

>  <Cat> (2,125)
S9018

>  <Name> (2,125)
Luteoloside

>  <Form> (2,125)
free base

>  <CAS> (2,125)
1268798

$$$$
S9022 20S-Ginsenoside Rg3.cdx
csChFnd80/03062013462D

 59 64  0  0  0  0  0  0  0  0999 V2000
   14.9481    8.4885    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.6888    7.7888    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9205    5.5735    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.1002    7.7888    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.3595    8.5117    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7078    3.4979    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1331    6.2729    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7078    2.0754    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.9481    9.9809    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6846    6.2729    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.1002    6.2964    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4952    1.3991    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9205    4.1742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4952    4.1742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1331    7.6722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8177    5.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6846    7.6722    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2359    2.1220    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.6888   10.7038    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9205    8.4184    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2593    3.5212    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.3595    9.9809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2308   10.3541    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3457    5.5967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5584    6.2964    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.2540    8.0921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6888    6.2964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8177    8.5117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3595    5.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0703    9.3047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7204   11.6599    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5584    7.7888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2417   14.8782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8220   13.5255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9205    1.3759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4952    5.5967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4952    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4719    8.3719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9248    7.1126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6888   12.1030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6888    8.9782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1002    9.0948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0908   12.9192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9205    9.7943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0467    4.2208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4445    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2608    4.2208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4462   13.2691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0730   11.9397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7078   10.4939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0232    5.6201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4146   12.1731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3091   15.9041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6642   15.1113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9248   11.1702    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1002    4.9671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3595    7.2758    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.5831   10.7164    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  9  1  1  0  0  0  0
 26  1  1  0  0  0  0
  1 40  1  6  0  0  0
  5  2  1  0  0  0  0
 27  2  1  0  0  0  0
  2 42  1  1  0  0  0
  3  7  1  0  0  0  0
 10  3  1  0  0  0  0
  3 13  1  6  0  0  0
  4  5  1  0  0  0  0
 28  4  1  0  0  0  0
  4 43  1  1  0  0  0
  4 11  1  0  0  0  0
  5 58  1  6  0  0  0
  5 22  1  0  0  0  0
  6 13  1  1  0  0  0
  8  6  1  0  0  0  0
 14  6  1  0  0  0  0
  7 24  1  1  0  0  0
 15  7  1  0  0  0  0
 12  8  1  0  0  0  0
  8 35  1  6  0  0  0
 19  9  1  0  0  0  0
 23  9  1  0  0  0  0
  9 56  1  1  0  0  0
 10 36  1  1  0  0  0
 10 17  1  0  0  0  0
 11 29  1  0  0  0  0
 16 11  1  0  0  0  0
 11 57  1  6  0  0  0
 12 37  1  1  0  0  0
 12 18  1  0  0  0  0
 21 14  1  0  0  0  0
 20 15  1  0  0  0  0
 25 16  1  0  0  0  0
 47 16  1  0  0  0  0
 48 16  1  0  0  0  0
 17 20  1  0  0  0  0
 17 38  1  6  0  0  0
 18 21  1  0  0  0  0
 18 39  1  6  0  0  0
 22 19  1  0  0  0  0
 19 41  1  1  0  0  0
 20 45  1  1  0  0  0
 21 46  1  1  0  0  0
 31 23  1  0  0  0  0
 23 30  1  0  0  0  0
 25 24  1  1  0  0  0
 32 25  1  0  0  0  0
 30 26  1  0  0  0  0
 29 27  1  0  0  0  0
 32 28  1  0  0  0  0
 31 44  1  1  0  0  0
 50 31  1  0  0  0  0
 31 53  1  6  0  0  0
 33 34  2  0  0  0  0
 54 33  1  0  0  0  0
 55 33  1  0  0  0  0
 34 49  1  0  0  0  0
 51 45  1  0  0  0  0
 52 46  1  0  0  0  0
 49 50  1  0  0  0  0
 23 59  1  6  0  0  0
M  END
>  <Mol_ID> (2,126)
4645

>  <Formula> (2,126)
C42H72O13

>  <MolWeight> (2,126)
785.01328

>  <Cat> (2,126)
S9022

>  <Name> (2,126)
20S-Ginsenoside Rg3

>  <Form> (2,126)
free base

>  <CAS> (2,126)
14197-60-5

$$$$
S9040 Maslinic acid.cdx
csChFnd80/03062013462D

 37 41  0  0  0  0  0  0  0  0999 V2000
    6.0710    3.3308    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2863    4.0294    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8803    4.0294    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0710    1.9336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1251    4.6690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2863    5.4070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5160    3.3308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3009    2.6421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6503    3.3308    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8803    5.4070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8803    1.2104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5160    6.1056    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0710    6.1056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7264    4.0294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6503    1.9336    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4401    4.0294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6503    4.7182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7264    5.4070    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5160    7.5028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4401    1.2104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2101    3.3308    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.9563    6.1056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8630    4.6296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7264    8.2260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2101    1.9336    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1437    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7366    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9563    7.5028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1124    5.1316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7547    3.1635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0178    9.4364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4299    9.4364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9149    2.5338    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5703    4.5412    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6159    0.3642    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  1  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  6  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 35  1  6  0  0  0
  4 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  2  0  0  0  0
  7 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  1  0  0  0
 10 13  1  0  0  0  0
 11 15  1  0  0  0  0
 12 18  1  0  0  0  0
 12 19  1  0  0  0  0
 12 36  1  1  0  0  0
 14 18  1  0  0  0  0
 15 20  1  0  0  0  0
 15 37  1  6  0  0  0
 16 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 23  1  1  0  0  0
 19 24  1  0  0  0  0
 20 25  1  0  0  0  0
 20 26  1  0  0  0  0
 20 27  1  0  0  0  0
 21 28  1  6  0  0  0
 21 25  1  0  0  0  0
 22 29  1  0  0  0  0
 23 30  1  0  0  0  0
 23 31  2  0  0  0  0
 24 32  1  0  0  0  0
 24 33  1  0  0  0  0
 24 29  1  0  0  0  0
 25 34  1  1  0  0  0
M  END
>  <Mol_ID> (2,127)
4646

>  <Formula> (2,127)
C30H48O4

>  <MolWeight> (2,127)
472.69972

>  <Cat> (2,127)
S9040

>  <Name> (2,127)
Maslinic acid

>  <Form> (2,127)
free base

>  <CAS> (2,127)
4373-41-5

$$$$
S5625 Ammonium lactate.cdx
csChFnd80/03062013462D

  7  5  0  0  0  0  0  0  0  0999 V2000
    5.0035    1.3188    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  2  6  2  0  0  0  0
  2  7  1  0  0  0  0
M  END
>  <Mol_ID> (2,128)
4649

>  <Formula> (2,128)
C3H9NO3

>  <MolWeight> (2,128)
107.10846

>  <Cat> (2,128)
S5625

>  <Name> (2,128)
Ammonium lactate

>  <Target> (2,128)
Nucleoprotein (Rift valley fever virus (STRA

>  <Form> (2,128)
free base

>  <CAS> (2,128)
515-98-0

>  <URL> (2,128)
http://selleckchem.com/products/.html

$$$$
S5662 Ranitidine.cdx
csChFnd80/03062013462D

 21 21  0  0  0  0  0  0  0  0999 V2000
    2.9605    4.1463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1011    4.9943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3992    2.7719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6278    4.5750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2590    4.1580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7969    2.7719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3327    5.9436    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5915    4.5874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3227    6.9335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5814    3.5975    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.9337    3.9598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9237    2.9698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2760    3.3322    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2659    2.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6182    2.7046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9036    0.9899    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.6082    1.7146    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   12.8935    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2458    0.3623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9605    2.0770    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  6  2  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
M  END
>  <Mol_ID> (2,129)
4654

>  <Formula> (2,129)
C13H22N4O3S

>  <MolWeight> (2,129)
314.40378

>  <Cat> (2,129)
S5662

>  <Name> (2,129)
Ranitidine

>  <Target> (2,129)
Histamine Receptor

>  <Form> (2,129)
free base

>  <CAS> (2,129)
66357-35-5

>  <URL> (2,129)
http://selleckchem.com/products/.html

$$$$
S9328 5,6,7-Trimethoxyflavone.cdx
csChFnd80/03062013462D

 23 25  0  0  0  0  0  0  0  0999 V2000
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7 11  2  0  0  0  0
  8 14  1  0  0  0  0
  8  9  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
 13 17  2  0  0  0  0
 13 18  1  0  0  0  0
 15 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  2  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
 14 23  1  0  0  0  0
M  END
>  <Mol_ID> (2,130)
4660

>  <Formula> (2,130)
C18H16O5

>  <MolWeight> (2,130)
312.31664

>  <Cat> (2,130)
S9328

>  <Name> (2,130)
5,6,7-Trimethoxyflavone

>  <Form> (2,130)
free base

>  <CAS> (2,130)
973-67-1

$$$$
S5067 Losartan.cdx
csChFnd80/03062013462D

 30 33  0  0  0  0  0  0  0  0999 V2000
    8.4586    4.2292    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7086    4.8201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6190    2.8706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2461    4.9292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6647    3.7771    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9730    6.1846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0132    2.5960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6291    1.8807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0245    4.2239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9830    7.1745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6103    1.3297    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.9329    0.5335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0367    2.8182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8125    4.9083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3046    8.5155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8243    2.1162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6007    4.2030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3146    9.5055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6088    2.8042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3963    2.1042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2128    2.7910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4181    0.6873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2128    4.1911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2243    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3413    5.0104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0834    5.0170    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0062    0.6947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9126    6.3399    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5359    6.3435    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5  7  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  2  0  0  0  0
 10 15  1  0  0  0  0
 13 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  2  0  0  0  0
 23 26  1  0  0  0  0
 23 27  2  0  0  0  0
 24 28  2  0  0  0  0
 25 28  1  0  0  0  0
 26 29  1  0  0  0  0
 27 30  1  0  0  0  0
 29 30  2  0  0  0  0
M  END
>  <Mol_ID> (2,131)
4689

>  <Formula> (2,131)
C22H23ClN6O

>  <MolWeight> (2,131)
422.91062

>  <Cat> (2,131)
S5067

>  <Name> (2,131)
Losartan

>  <Target> (2,131)
Angiotensin Receptor

>  <Form> (2,131)
free base

>  <CAS> (2,131)
114798-26-4

>  <URL> (2,131)
http://selleckchem.com/products/.html

$$$$
S5241 Lapatinib ditosylate monohydrate.cdx
csChFnd80/03062013462D

 63 66  0  0  0  0  0  0  0  0999 V2000
   18.4104    4.5359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4104    3.1359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6189    2.4429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8271    3.1359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8271    4.5359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6189    5.2429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6189    6.6429    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   19.6189    8.0429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.0189    6.6429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2189    6.6429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.6189    1.0429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7011    4.5288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7011    3.1288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9093    2.4359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1176    3.1288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1176    4.5288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9093    5.2359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9093    6.6359    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   23.9093    8.0359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.3093    6.6359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.5093    6.6359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.9093    1.0359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6975    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6433    7.3172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6433    5.9172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8557    5.2172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8557    8.0172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0682    7.3172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0682    5.9172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2806    5.2172    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.4931    5.9172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4931    7.3172    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.2806    8.0172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2806    9.4172    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.4931   10.1172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4931   11.5172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7055   12.2172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7055    9.4172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9179   10.1172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9179   11.5172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1304   12.2172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.3428   11.5172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5552   12.2172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5552   13.6172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7677   14.3172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9801   13.6172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9801   12.2172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7677   11.5172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7055   13.6172    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   22.7677   15.7172    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.4309    8.0172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2845    9.4095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9151    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2151    8.4882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1519    7.4478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8228    8.3418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9999    9.4744    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6076    9.3281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7847   10.4607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3923   10.3144    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2460   11.7067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5387    8.9221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.1681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3 11  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  2  0  0  0  0
 12 13  1  0  0  0  0
 12 17  2  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 22  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 18 21  2  0  0  0  0
 24 25  1  0  0  0  0
 24 27  2  0  0  0  0
 25 26  2  0  0  0  0
 26 29  1  0  0  0  0
 28 27  1  0  0  0  0
 28 29  2  0  0  0  0
 28 33  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 38  1  0  0  0  0
 36 37  1  0  0  0  0
 37 49  1  0  0  0  0
 37 40  2  0  0  0  0
 39 38  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 43 42  1  0  0  0  0
 43 44  2  0  0  0  0
 43 48  1  0  0  0  0
 44 45  1  0  0  0  0
 45 50  1  0  0  0  0
 45 46  2  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 24 51  1  0  0  0  0
 51 52  2  0  0  0  0
 52 53  1  0  0  0  0
 53 54  2  0  0  0  0
 54 55  1  0  0  0  0
 55 51  1  0  0  0  0
 54 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  2  0  0  0  0
 60 62  2  0  0  0  0
 60 63  1  0  0  0  0
M  END
>  <Mol_ID> (2,132)
4692

>  <Formula> (2,132)
C43H44ClFN4O11S3

>  <MolWeight> (2,132)
943.4760632

>  <Cat> (2,132)
S5241

>  <Name> (2,132)
Lapatinib ditosylate monohydrate

>  <Synonyms> (2,132)
Tykerb Ditosylate

>  <Target> (2,132)
Others

>  <Form> (2,132)
ditosylate monohydrate

>  <CAS> (2,132)
388082-78-8

>  <URL> (2,132)
http://selleckchem.com/products/.html

$$$$
S5254 Dasatinib hydrochloride.cdx
csChFnd80/03062013462D

 34 36  0  0  0  0  0  0  0  0999 V2000
   13.4033    2.6178    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    3.1872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2707    4.5796    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.6401    4.8706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3401    3.6582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7324    3.5119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3019    2.2329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5553    4.6445    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.4872    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.2872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.5872    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.1872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.4872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.1872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.5872    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.6872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.4872    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.0872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.3872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.0872    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.4872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.1872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.3872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.0872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.3872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9477    4.4982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7706    5.6308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1629    5.4844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7323    4.2055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9094    3.0728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5171    3.2192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6942    2.0866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2011    6.9097    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   12.3687    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  1  5  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  5  6  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 10 15  2  0  0  0  0
 10 16  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 17 22  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 20 23  1  0  0  0  0
 14 17  1  0  0  0  0
  9 12  1  0  0  0  0
  2  9  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 26 31  2  0  0  0  0
 31 32  1  0  0  0  0
 27 33  1  0  0  0  0
  8 26  1  0  0  0  0
M  END
>  <Mol_ID> (2,133)
4693

>  <Formula> (2,133)
C22H27Cl2N7O2S

>  <MolWeight> (2,133)
524.46648

>  <Cat> (2,133)
S5254

>  <Name> (2,133)
Dasatinib hydrochloride

>  <Synonyms> (2,133)
BMS 354825 hydrochloride

>  <Target> (2,133)
Abl/Src

>  <Form> (2,133)
hydrochloride 

>  <CAS> (2,133)
854001-07-3

>  <URL> (2,133)
http://selleckchem.com/products/.html

$$$$
GI254023X.cdx
csChFnd80/03062013462D

 28 28  0  0  0  0  0  0  0  0999 V2000
    0.0000    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10  9  1  1  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 13 16  1  0  0  0  0
 12 17  1  6  0  0  0
 11 18  2  0  0  0  0
 11 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  6  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 21 26  1  0  0  0  0
 21 27  1  0  0  0  0
 21 28  1  0  0  0  0
M  END
>  <Mol_ID> (2,134)
4698

>  <Formula> (2,134)
C21H33N3O4

>  <MolWeight> (2,134)
391.50442

>  <Cat> (2,134)
S8660

>  <Name> (2,134)
GI254023X

>  <Synonyms> (2,134)
GI 4023

>  <Target> (2,134)
Immunology & Inflammation related

>  <Form> (2,134)
free base

>  <CAS> (2,134)
260264-93-5

>  <URL> (2,134)
http://selleckchem.com/products/gi254023x.html

$$$$
S5657 Ertapenem sodium.cdx
csChFnd80/03062013462D

 36 38  0  0  0  0  0  0  0  0999 V2000
    3.4800    2.8132    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8352    2.3762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0987    2.8189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6483    3.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4859    4.2317    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1046    4.2419    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8366    4.6415    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2794    1.0486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6644    6.9920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0483    3.5400    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.1805    6.9837    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4104    6.3696    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.8130    6.1915    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.6224    5.7380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1046    1.8331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4976    6.5716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1319    4.9258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7477    4.7577    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7046    4.2388    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6513    0.7695    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   13.0805    6.7860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1997    6.0055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7834    8.3870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3518    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5035    4.3431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1474    6.0683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8899    6.3325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2800    5.9694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.4530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6609    7.9717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5216    8.8178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2047    8.2484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0092    3.0282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1015    5.6374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2834    5.6170    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8079    0.7611    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  5  1  1  0  0  0  0
  4  2  2  0  0  0  0
  8  2  1  0  0  0  0
 15  3  2  0  0  0  0
  3  6  1  0  0  0  0
 10  4  1  0  0  0  0
  7  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  5  1  0  0  0  0
  5 35  1  6  0  0  0
 19  6  1  0  0  0  0
  6 34  1  1  0  0  0
  7 28  1  1  0  0  0
 20  8  1  0  0  0  0
 24  8  2  0  0  0  0
 12  9  1  6  0  0  0
 13  9  1  0  0  0  0
 23  9  2  0  0  0  0
 18 10  1  6  0  0  0
 11 26  1  0  0  0  0
 11 12  1  0  0  0  0
 12 17  1  0  0  0  0
 21 13  1  0  0  0  0
 14 16  1  0  0  0  0
 25 14  2  0  0  0  0
 27 14  1  0  0  0  0
 16 22  1  0  0  0  0
 30 16  2  0  0  0  0
 17 18  1  0  0  0  0
 26 18  1  0  0  0  0
 19 29  1  1  0  0  0
 33 19  1  0  0  0  0
 22 21  2  0  0  0  0
 32 21  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
M  END
>  <Mol_ID> (2,135)
4702

>  <Formula> (2,135)
C22H24N3NaO7S

>  <MolWeight> (2,135)
497.49663

>  <Cat> (2,135)
S5657

>  <Name> (2,135)
Ertapenem sodium

>  <Synonyms> (2,135)
MK826

>  <Target> (2,135)
Anti-infection

>  <Form> (2,135)
sodium salt

>  <CAS> (2,135)
153773-82-1

>  <URL> (2,135)
http://selleckchem.com/products/ertapenem-sodium.html

$$$$
S5709 Norgestrel.cdx
csChFnd80/03062013462D

 27 30  0  0  0  0  0  0  0  0999 V2000
    7.3179    4.1962    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3179    2.7685    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6629    4.6275    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1100    4.8902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.5844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1100    2.0745    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6629    2.3372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4865    3.4628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1884    6.0195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8941    4.1962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0864    6.2196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8941    2.8157    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1100    0.6940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7021    7.4078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6825    2.1176    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8941    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6825    0.6940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4707    2.8157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4707    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2549    2.0745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2549    0.7293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3179    1.2666    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1100    3.5098    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8941    1.4706    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6825    3.5451    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8266    4.6433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  1  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 23  1  6  0  0  0
  3  8  1  0  0  0  0
  3  9  1  6  0  0  0
  3 27  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 24  1  1  0  0  0
  7  8  1  0  0  0  0
  9 14  3  0  0  0  0
 10 12  1  0  0  0  0
 12 15  1  0  0  0  0
 12 25  1  6  0  0  0
 13 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 26  1  1  0  0  0
 16 17  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
M  END
>  <Mol_ID> (2,136)
4707

>  <Formula> (2,136)
C21H28O2

>  <MolWeight> (2,136)
312.44582

>  <Cat> (2,136)
S5709

>  <Name> (2,136)
Norgestrel

>  <Target> (2,136)
CDK

>  <Form> (2,136)
free base

>  <CAS> (2,136)
6533-00-2 

>  <URL> (2,136)
http://selleckchem.com/products/abemaciclib.html

$$$$
S5714 lurasidone.cdx
csChFnd80/03062013462D

 37 43  0  0  0  0  0  0  0  0999 V2000
    9.4949    6.1013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8949    6.1013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5949    4.8890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8949    3.6763    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.4949    3.6763    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7949    4.8890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7949    2.4642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3949    2.4642    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6949    1.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2949    1.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5949    2.4642    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2949    3.6763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6949    3.6763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1949    2.4642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3720    1.3314    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0404    1.7642    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0404    3.1642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2912    5.4702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6226    5.9029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6631    4.9662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3720    3.5967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5949    2.4642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9949    2.4642    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.8177    1.3314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3852    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1492    1.7642    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.3617    1.0642    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.5742    1.7642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5742    3.1642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3617    3.8642    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.0116    2.4642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1492    3.1642    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.8177    3.5967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3852    4.9282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0028    4.5565    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0029    0.3718    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  8 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 17 22  1  0  0  0  0
 14 22  1  0  0  0  0
  4 23  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 27 25  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  1  0  0  0
 28 32  1  1  0  0  0
 31 33  1  0  0  0  0
 27 33  1  0  0  0  0
 33 34  1  0  0  0  0
 24 34  1  0  0  0  0
 34 35  2  0  0  0  0
 33 36  1  6  0  0  0
 27 37  1  6  0  0  0
M  END
>  <Mol_ID> (2,137)
4709

>  <Formula> (2,137)
C28H36N4O2S

>  <MolWeight> (2,137)
492.67604

>  <Cat> (2,137)
S5714

>  <Name> (2,137)
lurasidone

>  <Synonyms> (2,137)
SM-13496

>  <Target> (2,137)
Dopamine Receptor,5-HT Receptor

>  <Form> (2,137)
free base

>  <CAS> (2,137)
367514-87-2

>  <URL> (2,137)
http://selleckchem.com/products/lurasidone.html

$$$$
S5716 Abemaciclib.cdx
csChFnd80/03062013462D

 37 41  0  0  0  0  0  0  0  0999 V2000
   12.1240    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3365    3.4999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5488    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5488    5.5999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3365    6.2998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1240    5.5999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9116    3.4999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.3404    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5175    1.6674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1861    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1861    3.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5175    3.9326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9737    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7612    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7612    3.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9737    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9501    5.2640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0134    6.3044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3195    5.5551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7403    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9737    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.7612    6.2998    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.6993    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4869    3.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    4.1998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2744    5.5999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4868    6.2999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6992    5.5999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0619    6.2998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    5.5999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    6.2998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    5.5999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    4.1999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    3.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    3.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  1  7  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  8 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 11 16  2  0  0  0  0
 10 13  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 12 17  1  0  0  0  0
  8 20  1  0  0  0  0
 13 21  1  0  0  0  0
  3 15  1  0  0  0  0
  4 22  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 23 28  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 30 35  1  0  0  0  0
 36 37  1  0  0  0  0
 33 36  1  0  0  0  0
 29 30  1  0  0  0  0
 26 29  1  0  0  0  0
  7 23  1  0  0  0  0
M  END
>  <Mol_ID> (2,138)
4710

>  <Formula> (2,138)
C27H32F2N8

>  <MolWeight> (2,138)
506.5933864

>  <Cat> (2,138)
S5716

>  <Name> (2,138)
Abemaciclib

>  <Synonyms> (2,138)
LY2835219

>  <Target> (2,138)
CDK

>  <Form> (2,138)
free base

>  <CAS> (2,138)
1231929-97-7 

>  <URL> (2,138)
http://selleckchem.com/products/abemaciclib.html

$$$$
S5717 Acetohexamide.cdx
csChFnd80/03062013462D

 22 23  0  0  0  0  0  0  0  0999 V2000
    6.0622    1.2124    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.5124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3622    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7622    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.5124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.6124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.4124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  2  6  2  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8 11  1  0  0  0  0
  8 12  2  0  0  0  0
  9 13  2  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (2,139)
4711

>  <Formula> (2,139)
C15H20N2O4S

>  <MolWeight> (2,139)
324.3953

>  <Cat> (2,139)
S5717

>  <Name> (2,139)
Acetohexamide

>  <Synonyms> (2,139)
N/A

>  <Target> (2,139)
Others

>  <Form> (2,139)
free base

>  <CAS> (2,139)
968-81-0

>  <URL> (2,139)
http://selleckchem.com/products/acetohexamide.html

$$$$
Verinurad (RDEA3170).cdx
csChFnd80/03062013462D

 25 27  0  0  0  0  0  0  0  0999 V2000
    4.6872    6.5749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6872    5.1749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8996    4.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1121    5.1749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1121    6.5749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8996    7.2749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3245    4.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5369    5.1749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5369    6.5749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3245    7.2749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8996    3.0797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6872    2.3797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6872    0.9797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8996    0.2797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1121    0.9797    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1121    2.3797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8996    8.6700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8996   10.0700    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4790    3.0773    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2707    2.3797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1675    1.3110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7936    3.6907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3739    1.3110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8511    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  3 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
  6 17  1  0  0  0  0
 12 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 17 18  3  0  0  0  0
M  END
>  <Mol_ID> (2,140)
4712

>  <Formula> (2,140)
C20H16N2O2S

>  <MolWeight> (2,140)
348.41824

>  <Cat> (2,140)
S8736

>  <Name> (2,140)
Verinurad (RDEA3170)

>  <Synonyms> (2,140)
N/A

>  <Target> (2,140)
Others

>  <Form> (2,140)
free base

>  <CAS> (2,140)
1352792-74-5

>  <URL> (2,140)
http://selleckchem.com/products/verinurad-rdea3170.html

$$$$
S5667 Fruquintinib.cdx
csChFnd80/03062013462D

 29 32  0  0  0  0  0  0  0  0999 V2000
   11.0308    4.4674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8537    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0308    6.7326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6992    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6992    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4869    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2744    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2744    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4869    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4635    8.0640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4735    9.0540    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8329    8.3550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.2537    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2656    9.6865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0620    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0620    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0620    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  2  0  0  0  0
  6  4  2  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
  3 10  1  0  0  0  0
  2 13  1  0  0  0  0
 12 14  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 16 25  2  0  0  0  0
 20 25  1  0  0  0  0
 26 27  1  0  0  0  0
 23 26  1  0  0  0  0
 28 29  1  0  0  0  0
 22 28  1  0  0  0  0
 15 19  1  0  0  0  0
  8 15  1  0  0  0  0
M  END
>  <Mol_ID> (2,141)
4717

>  <Formula> (2,141)
C21H19N3O5

>  <MolWeight> (2,141)
393.39266

>  <Cat> (2,141)
S5667

>  <Name> (2,141)
Fruquintinib

>  <Target> (2,141)
VEGFRs

>  <CAS> (2,141)
1194506-26-7

>  <URL> (2,141)
https://www.selleckchem.com/products/fruquintinib.html

$$$$
Tubastatin A hydrochloride.cdx
csChFnd80/03062013462D

 25 28  0  0  0  0  0  0  0  0999 V2000
    3.6247    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    1.3927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    5.5903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3904    6.4132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9578    7.7447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5578    7.7447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1252    6.4132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6210    8.7851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2516    8.4940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8190    7.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7557    6.1221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7598    6.1221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6966    7.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2640    8.4940    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8946    8.7851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1975    9.5308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  2  0  0  0  0
  5 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 12  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 16  1  0  0  0  0
 13 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 14  1  0  0  0  0
 23 25  1  0  0  0  0
M  END
>  <Mol_ID> (2,142)
4718

>  <Formula> (2,142)
C20H21N3O2

>  <MolWeight> (2,142)
335.39964

>  <Cat> (2,142)
S8049

>  <Name> (2,142)
Tubastatin A

>  <Target> (2,142)
others

>  <CAS> (2,142)
1252003-15-8

>  <URL> (2,142)
https://www.selleckchem.com/products/tubastatin-a.html

$$$$

csChFnd80/03062013462D

 20 21  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    0.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    0.0049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6826    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4702    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8909    4.8951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
 13 14  1  0  0  0  0
 12 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 12  1  0  0  0  0
 17 20  1  0  0  0  0
M  END
>  <Mol_ID> (2,143)
4719

>  <Formula> (2,143)
C18H18O2

>  <MolWeight> (2,143)
266.33432

>  <Cat> (2,143)
S1858

>  <Name> (2,143)
Dienestrol 

>  <Synonyms> (2,143)
Restrol

>  <Target> (2,143)
Others

>  <Form> (2,143)
Free Base

>  <CAS> (2,143)
84-17-3

>  <URL> (2,143)
http://www.selleckchem.com/products/Dienestrol(Restrol).html

$$$$

csChFnd80/03062013462D

 36 41  0  0  0  0  0  0  0  0999 V2000
    2.4138    7.0864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4138    5.6864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6262    4.9864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8387    5.6864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8387    7.0864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6262    7.7864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1701    5.2538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9930    6.3864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1701    7.5191    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7396    3.9749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1319    3.8285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9548    4.9611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3854    6.2401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7013    2.5496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0937    2.4032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9166    3.5358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3471    4.8148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2054    7.3688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8179    7.5146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9195    2.8462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6611    1.1287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8411    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3041    3.3900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.8735    2.1110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2658    1.9647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0887    3.0973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5193    4.3763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1270    4.5226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4762    2.9515    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.0456    1.6725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4380    1.5262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2609    2.6588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6914    3.9378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2991    4.0841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2056    7.7840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.4792    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13  8  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 13 18  1  0  0  0  0
 13 19  1  0  0  0  0
 10 20  2  0  0  0  0
 15 21  1  0  0  0  0
 21 22  1  0  0  0  0
 16 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 23  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 29  1  0  0  0  0
  1 35  1  0  0  0  0
 35 36  3  0  0  0  0
M  END
>  <Mol_ID> (2,144)
4722

>  <Formula> (2,144)
C30H34N4O2

>  <MolWeight> (2,144)
482.61656

>  <Cat> (2,144)
S2762

>  <Name> (2,144)
Alectinib (CH5424802)

>  <Synonyms> (2,144)
AF-802,RG-7853

>  <Target> (2,144)
ALK

>  <Form> (2,144)
Free Base

>  <CAS> (2,144)
1256580-46-7

>  <URL> (2,144)
http://www.selleckchem.com/products/ch5424802.html

$$$$

csChFnd80/03062013462D

 32 32  0  0  0  0  0  0  0  0999 V2000
    6.1250    3.4435    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3192    4.1333    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8949    4.1333    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1250    2.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3192    5.5179    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5339    3.4075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8949    5.5179    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6646    3.4075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3552    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1250    6.2437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5339    6.2437    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.7693    4.1333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6646    6.2437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6646    1.9714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3552    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2817    1.9559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5339    7.6488    0.0000 Au  0  0  0  0  0  0  0  0  0  0  0  0
   10.9685    3.4075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7693    5.5179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4448    5.5642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4292    1.3538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8331    1.3075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8053    8.3335    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.2300    6.2437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0356    7.6488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4642    9.5480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1104    9.5480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2300    7.6796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2501    8.3335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8053   10.7269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7154    9.5480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  6  0  0  0
  3  7  1  0  0  0  0
  3  8  1  6  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  1  0  0  0
  6 12  1  0  0  0  0
  7 13  1  1  0  0  0
  7 10  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  2  0  0  0  0
 11 17  1  0  0  0  0
 12 18  1  0  0  0  0
 12 19  2  0  0  0  0
 13 20  1  0  0  0  0
 14 21  1  0  0  0  0
 14 22  2  0  0  0  0
 17 23  2  0  0  0  0
 20 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 23 27  1  0  0  0  0
 24 28  1  0  0  0  0
 24 29  2  0  0  0  0
 25 30  1  0  0  0  0
 26 31  1  0  0  0  0
 27 32  1  0  0  0  0
M  END
>  <Mol_ID> (2,145)
4723

>  <Formula> (2,145)
C20H34AuO9PS

>  <MolWeight> (2,145)
678.483871

>  <Cat> (2,145)
S4307

>  <Name> (2,145)
Auranofin

>  <Synonyms> (2,145)
SKF39162

>  <Target> (2,145)
Others

>  <Form> (2,145)
Free Base

>  <CAS> (2,145)
34031-32-8

>  <URL> (2,145)
http://www.selleckchem.com/products/auranofin.html

$$$$

csChFnd80/03062013462D

 49 54  0  0  0  0  0  0  0  0999 V2000
    9.5584    8.7490    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5584   10.1811    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2980    8.3481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7694    8.0124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.7694   10.8847    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.2325   10.5738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4929   11.7197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4142    9.4117    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9460    6.9978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0051    8.7490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7694    6.6049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0051   10.1811    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0722   12.2351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0473    9.4527    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4404   11.3187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2244    8.0369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9805    5.9093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0364   11.1140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4390   12.4233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8446    8.8308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0328   11.3759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7513   12.6935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1670    6.6049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9396    4.5099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8446    7.4315    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6417    9.5182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6417    6.7276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0473    6.7276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6417    5.3283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0721    5.3283    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4387    4.6164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8691    4.6164    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.2750    4.6409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4387    3.2089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2273    5.3283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8691    3.2089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6417    2.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2273    2.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.6164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3305    1.1301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5382    1.1301    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.2089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3453    0.1725    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   10.8349    9.5182    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4829    1.3951    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.0878    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8781    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4829    2.7903    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4829    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  6  0  0  0
  3  8  1  0  0  0  0
  3  9  2  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  6  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 44  1  1  0  0  0
  6  8  1  0  0  0  0
  8 14  1  6  0  0  0
  8 15  1  1  0  0  0
 10 16  2  0  0  0  0
 10 12  1  0  0  0  0
 11 17  1  0  0  0  0
 12 18  1  0  0  0  0
 13 19  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 15 22  1  0  0  0  0
 17 23  1  0  0  0  0
 17 24  1  0  0  0  0
 18 19  1  0  0  0  0
 25 20  1  1  0  0  0
 20 26  2  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 27 29  2  0  0  0  0
 28 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 30 33  1  0  0  0  0
 30 32  1  0  0  0  0
 31 34  1  0  0  0  0
 31 35  2  0  0  0  0
 32 36  1  0  0  0  0
 34 37  1  0  0  0  0
 34 38  2  0  0  0  0
 35 39  1  0  0  0  0
 36 37  1  0  0  0  0
 37 40  2  0  0  0  0
 38 41  1  0  0  0  0
 38 42  1  0  0  0  0
 39 42  2  0  0  0  0
 40 43  1  0  0  0  0
 40 41  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 45 48  2  0  0  0  0
 45 49  2  0  0  0  0
M  END
>  <Mol_ID> (2,146)
4724

>  <Formula> (2,146)
C33H44BrN5O8S

>  <MolWeight> (2,146)
750.70016

>  <Cat> (2,146)
S4309

>  <Name> (2,146)
Bromocriptine Mesylate

>  <Synonyms> (2,146)
N/A

>  <Target> (2,146)
Others

>  <Form> (2,146)
Mesylate

>  <CAS> (2,146)
22260-51-1

>  <URL> (2,146)
http://www.selleckchem.com/products/bromocriptine-mesylate.html

$$$$

csChFnd80/03062013462D

 20 19  0  0  0  0  0  0  0  0999 V2000
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6218    6.9562    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  1  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
M  END
>  <Mol_ID> (2,147)
4733

>  <Formula> (2,147)
C15H24ClNO3

>  <MolWeight> (2,147)
301.80896

>  <Cat> (2,147)
S4344

>  <Name> (2,147)
Oxprenolol HCl

>  <Synonyms> (2,147)
N/A

>  <Target> (2,147)
Others

>  <Form> (2,147)
hydrochloride

>  <CAS> (2,147)
6452-73-9

>  <URL> (2,147)
http://www.selleckchem.com/products/oxprenolol-hcl.html

$$$$

csChFnd80/03062013462D

118127  0  0  0  0  0  0  0  0999 V2000
    8.0223   24.9522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0127   23.5337    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.3585   23.1130    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1788   24.2515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3585   25.3852    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.8033   24.2319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3701   20.3492    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0089   21.6981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5843   21.0498    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5546   20.3492    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3122   21.7245    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6357   18.9551    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1676   20.1872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3701   18.9477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2398   18.1226    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6694   16.7912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0708   16.7912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5072   18.1226    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0622   15.7994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4287   14.4466    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8528   15.1012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6378   13.7465    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6382   12.3443    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.2290   13.9650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4284   13.0482    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   22.2023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3821   22.6221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0556   12.8312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3855   13.2643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3855   14.6657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0556   15.0986    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.8552   11.6439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8516   10.2426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8607    9.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5621   10.7786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4288   11.6460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5071    9.6144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5162    8.6235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8789    7.2699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2325    6.9072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2264    7.8939    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8880    6.2789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2507    4.9253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6043    4.5626    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5952    5.5535    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1673    8.9849    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1798    7.9974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8058   10.3338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9441    5.1921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9664    3.2110    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3194    2.8510    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.6821    1.4974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0314    1.1332    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8800    0.3542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5670    2.3975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8331    1.8084    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9929    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4440    3.7886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2449    1.8372    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.2440    3.2370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4627    3.9359    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4582    5.3400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4491    6.3310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4519    7.7279    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4400    8.7232    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.4534    2.5387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4543    1.1389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7493    4.8077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7388    5.7953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4400   10.1246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7312    8.1912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7952   12.0648    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.6113    9.3642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7922   13.4675    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.7922   14.8688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4543   13.0895    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   19.1458   13.1048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6505    9.1430    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.0041    8.7803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2177    9.4810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1864    7.3958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1724    6.4307    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   17.7732    5.1663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1481    5.3352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4216    6.7246    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.1356    4.3477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4800    4.6562    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.7211    2.9958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.4674    3.6687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1060    2.3198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8164    4.0302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1778    5.3791    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.8038    3.0427    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.1528    3.4042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5142    4.7531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1402    2.4167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7788    1.0678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.4892    2.7781    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.4668   12.1020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.9289   15.6877    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   18.4928   17.0253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0915   17.0253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6615   15.6877    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.1005   18.0162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1053   19.4155    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.3917   18.5484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8869   20.1183    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   16.5930   20.7397    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.0699   22.0520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5804   19.7522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8864   21.5205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0958   22.2187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6776   22.2133    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.6775   23.6193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9463   24.2028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0860   23.3958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5741   22.4339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3647   23.1321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  1  1  0  0  0  0
  2  6  1  6  0  0  0
  7  8  1  1  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  6  0  0  0
 10 13  1  0  0  0  0
  7 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 14  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  1  0  0  0
 11 26  1  0  0  0  0
 11 27  1  1  0  0  0
 24 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 24  1  0  0  0  0
 23 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 23 36  1  6  0  0  0
 34 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 34  1  0  0  0  0
 39 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 40  1  0  0  0  0
 38 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  6  0  0  0
 45 49  1  1  0  0  0
 44 50  1  6  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 52 54  2  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  1  0  0  0
 56 51  1  0  0  0  0
 55 58  1  0  0  0  0
 53 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
 62 63  1  0  0  0  0
 63 64  1  0  0  0  0
 64 65  1  0  0  0  0
 60 66  2  0  0  0  0
 59 67  1  6  0  0  0
 62 68  2  0  0  0  0
 63 69  2  0  0  0  0
 65 70  1  0  0  0  0
 65 71  1  6  0  0  0
 70 72  1  0  0  0  0
 70 73  2  0  0  0  0
 74 72  1  6  0  0  0
 74 75  1  0  0  0  0
 74 76  1  0  0  0  0
 74 77  1  0  0  0  0
 78 79  2  0  0  0  0
 79 80  1  0  0  0  0
 78 76  1  0  0  0  0
 77 80  1  0  0  0  0
 79 81  1  0  0  0  0
 81 82  1  0  0  0  0
 82 83  1  0  0  0  0
 83 84  2  0  0  0  0
 84 85  1  0  0  0  0
 85 81  2  0  0  0  0
 84 86  1  0  0  0  0
 86 87  1  0  0  0  0
 86 88  2  0  0  0  0
 87 89  1  0  0  0  0
 89 90  2  0  0  0  0
 89 91  1  0  0  0  0
 91 92  2  0  0  0  0
 91 93  1  0  0  0  0
 93 94  1  0  0  0  0
 94 95  2  0  0  0  0
 94 96  1  0  0  0  0
 96 97  2  0  0  0  0
 96 98  1  0  0  0  0
 76 99  1  1  0  0  0
 76 29  1  0  0  0  0
 75100  1  0  0  0  0
100101  1  0  0  0  0
101102  2  0  0  0  0
102103  1  0  0  0  0
103 75  2  0  0  0  0
102104  1  0  0  0  0
104105  1  0  0  0  0
104106  2  0  0  0  0
105107  1  0  0  0  0
107108  1  0  0  0  0
108109  1  0  0  0  0
108110  1  1  0  0  0
107111  1  0  0  0  0
111112  2  0  0  0  0
111113  1  0  0  0  0
113114  1  0  0  0  0
114115  2  0  0  0  0
115116  1  0  0  0  0
114  4  1  0  0  0  0
  9117  1  0  0  0  0
117118  2  0  0  0  0
  2117  1  0  0  0  0
M  END
>  <Mol_ID> (2,148)
4734

>  <Formula> (2,148)
C72H85N19O18S5

>  <MolWeight> (2,148)
1664.8868

>  <Cat> (2,148)
S4354

>  <Name> (2,148)
Thiostrepton

>  <Synonyms> (2,148)
Alaninamide, Bryamycin, Thiactin

>  <Target> (2,148)
Others

>  <Form> (2,148)
Free Base

>  <CAS> (2,148)
1393-48-2

>  <URL> (2,148)
http://www.selleckchem.com/products/thiostrepton.html

$$$$

csChFnd80/03062013462D

 32 34  0  0  0  0  0  0  0  0999 V2000
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9173    2.2328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    3.2710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1531    4.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7885    4.1910    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7473    5.1269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0372    6.4965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9980    7.4331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6665    7.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3754    5.6310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4158    4.6942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7191    5.7639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2108    0.8639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7917    2.2322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1606    2.5257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1505    1.5358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5028    1.8981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9842    4.0959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8354    5.4879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9666    6.3129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2465    5.7457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8178    7.7049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3777    6.5706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6577    6.0034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8065    4.6114    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7888    6.8283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11  7  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 10 18  2  0  0  0  0
  8 19  2  0  0  0  0
  9 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
  9 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
M  END
>  <Mol_ID> (2,149)
4736

>  <Formula> (2,149)
C24H26N2O6

>  <MolWeight> (2,149)
438.47304

>  <Cat> (2,149)
S4367

>  <Name> (2,149)
Suxibuzone

>  <Synonyms> (2,149)
N/A

>  <Target> (2,149)
Others

>  <Form> (2,149)
Free Base

>  <CAS> (2,149)
27470-51-5

>  <URL> (2,149)
http://www.selleckchem.com/products/suxibuzone.html

$$$$

csChFnd80/03062013462D

 31 35  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4207    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6331    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    4.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    5.6000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8455    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    3.0674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    5.3326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.9642    6.6849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    4.2000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2712    7.1866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1980    8.5847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8457    8.9471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0832    7.7729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3457   10.2495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.1000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
 17 18  1  1  0  0  0
 13 19  1  1  0  0  0
 12 20  1  1  0  0  0
 11 21  1  1  0  0  0
  9 22  1  1  0  0  0
  5 23  1  1  0  0  0
  4 24  1  1  0  0  0
  2 25  1  1  0  0  0
 18 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 18  2  0  0  0  0
 28 30  2  0  0  0  0
 10 31  1  6  0  0  0
M  END
>  <Mol_ID> (2,150)
4738

>  <Formula> (2,150)
C23H34O5

>  <MolWeight> (2,150)
390.51306

>  <Cat> (2,150)
S4396

>  <Name> (2,150)
Digoxigenin

>  <Synonyms> (2,150)
Lanadigigenin

>  <Target> (2,150)
Others

>  <Form> (2,150)
Free Base

>  <CAS> (2,150)
1672-46-4

>  <URL> (2,150)
http://www.selleckchem.com/products/digoxigenin.html

$$$$

csChFnd80/03062013462D

 18 19  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937    2.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4249    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  6 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
M  END
>  <Mol_ID> (2,151)
4740

>  <Formula> (2,151)
C14H20N2O2

>  <MolWeight> (2,151)
248.3208

>  <Cat> (2,151)
S4406

>  <Name> (2,151)
Pindolol

>  <Synonyms> (2,151)
N/A

>  <Target> (2,151)
Others

>  <Form> (2,151)
Free Base

>  <CAS> (2,151)
13523-86-9

>  <URL> (2,151)
http://www.selleckchem.com/products/pindolol.html

$$$$

csChFnd80/03062013462D

 13 13  0  0  0  0  0  0  0  0999 V2000
    2.2024    3.4523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2024    2.0523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4148    1.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6273    2.0523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6273    3.4523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4148    4.1523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9899    1.3523    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.8397    4.1523    0.0000 As  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.3422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6276    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.5397    5.3647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2020    2.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1920    3.7899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  2  0  0  0  0
M  END
>  <Mol_ID> (2,152)
4743

>  <Formula> (2,152)
C6H6AsNO5

>  <MolWeight> (2,152)
247.03714

>  <Cat> (2,152)
S4413

>  <Name> (2,152)
Nitarsone

>  <Synonyms> (2,152)
4-Nitrobenzenearsonic acid

>  <Target> (2,152)
Others

>  <Form> (2,152)
Free Base

>  <CAS> (2,152)
98-72-6

>  <URL> (2,152)
http://www.selleckchem.com/products/nitarsone.html

$$$$

csChFnd80/03062013462D

 11 12  0  0  0  0  0  0  0  0999 V2000
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7  9  1  0  0  0  0
  8 11  2  0  0  0  0
M  END
>  <Mol_ID> (2,153)
4746

>  <Formula> (2,153)
C9H7NO

>  <MolWeight> (2,153)
145.15798

>  <Cat> (2,153)
S4547

>  <Name> (2,153)
8-Hydroxyquinoline

>  <Synonyms> (2,153)
8-Oxychinolin, 8-Quinolinol, Oxine

>  <Target> (2,153)
Anti-infection

>  <Form> (2,153)
Free Base

>  <CAS> (2,153)
148-24-3

>  <URL> (2,153)
http://www.selleckchem.com/products/8-hydroxyquinoline.html

$$$$

csChFnd80/03062013462D

 42 44  0  0  0  0  0  0  0  0999 V2000
    2.2264    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2264    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4388    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6513    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6513    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4388    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4388    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8637    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0761    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5714    7.1229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1388    8.4544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7388    8.4544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3062    7.1229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8020    9.4948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4326    9.2037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.8722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    6.8318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2886    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5010    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5010    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2886    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0761    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2886    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2886    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0761    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7134    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9259    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7134    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9259    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1383    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1383    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0761    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0761    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8637    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2886    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3465    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9589    9.5831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9800    5.9375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3800    5.9375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.3800    7.3375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3800    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7800    5.9375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  7  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 13  1  0  0  0  0
  9 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22  9  1  0  0  0  0
 21 23  1  0  0  0  0
 18 24  1  0  0  0  0
 24 25  1  0  0  0  0
 20 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 23 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
 33 35  2  0  0  0  0
 30 36  1  0  0  0  0
 11 37  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  2  0  0  0  0
 39 42  1  0  0  0  0
M  END
>  <Mol_ID> (2,154)
4754

>  <Formula> (2,154)
C29H37N7O5S

>  <MolWeight> (2,154)
595.71298

>  <Cat> (2,154)
S5078

>  <Name> (2,154)
Osimertinib mesylate

>  <Synonyms> (2,154)
AZD9291 mesylate

>  <Target> (2,154)
EGFR

>  <Form> (2,154)
mesylate

>  <CAS> (2,154)
1421373-66-1

>  <URL> (2,154)
http://www.selleckchem.com/products/osimertinib-mesylate.html

$$$$

csChFnd80/03062013462D

 17 18  0  0  0  0  0  0  0  0999 V2000
    4.8496    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0619    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0619    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2744    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4247    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2744    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4868    2.7999    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2123    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6991    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4868    4.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9115    2.7999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6991    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 10  2  0  0  0  0
  8  9  1  0  0  0  0
  9 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  6  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  2  0  0  0  0
M  END
>  <Mol_ID> (2,155)
4756

>  <Formula> (2,155)
C14H14O3

>  <MolWeight> (2,155)
230.25916

>  <Cat> (2,155)
S5177

>  <Name> (2,155)
Naproxen

>  <Synonyms> (2,155)
N/A

>  <Target> (2,155)
COX

>  <Form> (2,155)
Free Base

>  <CAS> (2,155)
22204-53-1

>  <URL> (2,155)
http://www.selleckchem.com/products/naproxen.html

$$$$

csChFnd80/03062013462D

 27 30  0  0  0  0  0  0  0  0999 V2000
    2.2159    1.6834    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9369    2.2529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0695    0.2910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4284    2.3832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6407    1.6832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6409    4.4832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4284    3.7834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1848    4.2158    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8534    3.7832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8534    2.3832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1848    1.9505    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0077    3.0831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4077    3.0831    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
   10.1078    4.2954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1077    1.8706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5077    1.8706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2077    0.6579    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.6077    0.6579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3077    1.8704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6078    3.0829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2078    3.0829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5078    4.2954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3080    4.2952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7080    4.2952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6160    5.5426    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 10  1  0  0  0  0
  6  7  2  0  0  0  0
 14 15  1  0  0  0  0
  7 12  1  0  0  0  0
 15 16  2  0  0  0  0
  1  2  1  0  0  0  0
 15 17  1  0  0  0  0
 11  8  1  0  0  0  0
 17 18  1  0  0  0  0
  3  4  1  0  0  0  0
 18 19  2  0  0  0  0
  8  9  2  0  0  0  0
 19 20  1  0  0  0  0
  9  6  1  0  0  0  0
 20 21  2  0  0  0  0
 11 12  2  0  0  0  0
 21 22  1  0  0  0  0
  4  5  2  0  0  0  0
 22 23  2  0  0  0  0
 23 18  1  0  0  0  0
  5  1  1  0  0  0  0
 23 24  1  0  0  0  0
  2  3  2  0  0  0  0
 22 25  1  0  0  0  0
  1  6  1  0  0  0  0
 25 26  1  0  0  0  0
 10 27  1  0  0  0  0
M  END
>  <Mol_ID> (2,156)
4763

>  <Formula> (2,156)
C19H17N4NaO2S

>  <MolWeight> (2,156)
388.41865

>  <Cat> (2,156)
S5502

>  <Name> (2,156)
Ilaprazole sodium

>  <Synonyms> (2,156)
IY-81149 sodium

>  <Target> (2,156)
Proton Pump

>  <Form> (2,156)
Sodium Salt

>  <CAS> (2,156)
172152-50-0

>  <URL> (2,156)
http://www.selleckchem.com/products/iiaprazole-sodium.html

$$$$

csChFnd80/03062013462D

 19 19  0  0  0  0  0  0  0  0999 V2000
    7.2645    3.5008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0576    4.1975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4849    4.2054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2645    2.0887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8514    3.5012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0576    5.5915    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.6955    3.5065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4849    5.6109    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0579    1.3920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8514    2.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6449    4.1978    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.9110    4.2083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6955    2.1068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6423    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1240    3.5079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4256    2.1025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2131    1.4025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2131    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  5 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  2  0  0  0  0
  9 10  1  0  0  0  0
 10 14  1  0  0  0  0
 12 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
M  END
>  <Mol_ID> (2,157)
4765

>  <Formula> (2,157)
C13H12Cl2O4

>  <MolWeight> (2,157)
303.13798

>  <Cat> (2,157)
S5561

>  <Name> (2,157)
Ethacrynic Acid

>  <Synonyms> (2,157)
N/A

>  <Target> (2,157)
Others

>  <Form> (2,157)
Free Base

>  <CAS> (2,157)
58-54-8

>  <URL> (2,157)
http://www.selleckchem.com/products/ethacrynic-acid.html

$$$$

csChFnd80/03062013462D

 25 27  0  0  0  0  0  0  0  0999 V2000
    4.9059    2.1064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9059    0.7083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2685    2.4975    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7108    2.7964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1989    0.2347    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6790    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0542    1.3193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7432    3.8177    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
    2.4864    2.1821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4864    0.7821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4565    1.3193    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
    1.2552    0.0713    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1674    2.5506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1487    0.1204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5797    2.5506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2795    3.7627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2707    1.3538    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6765    3.7627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5793    4.9755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6589    1.3538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3626    2.5742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3711    4.9658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7539    2.5742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7890    4.9658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5  7  2  0  0  0  0
  6 10  2  0  0  0  0
  7 11  1  0  0  0  0
  9 10  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 19 23  1  0  0  0  0
 21 22  2  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
M  END
>  <Mol_ID> (2,158)
4771

>  <Formula> (2,158)
C17H18N3NaO3S

>  <MolWeight> (2,158)
367.39789

>  <Cat> (2,158)
S5658

>  <Name> (2,158)
Omeprazole Sodium

>  <Synonyms> (2,158)
N/A

>  <Target> (2,158)
Proton Pump

>  <Form> (2,158)
Sodium Salt

>  <CAS> (2,158)
95510-70-6

>  <URL> (2,158)
http://www.selleckchem.com/products/omeprazole-sodium.html

$$$$

csChFnd80/03062013462D

 23 23  0  0  0  0  0  0  0  0999 V2000
    4.8497    3.4586    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0622    2.7586    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0622    1.3586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.8586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.7586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.4586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.7586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.3586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.6586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.3586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.4586    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    1.3586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.7586    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.6995    3.4586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.7586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    3.4586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.8586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    5.5586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.8586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    3.4586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.7586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5462    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  1  4  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  5 10  2  0  0  0  0
  8 11  1  0  0  0  0
  1  5  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 12 14  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 17 22  2  0  0  0  0
 16 17  1  0  0  0  0
 15 16  1  0  0  0  0
  2 12  1  0  0  0  0
M  END
>  <Mol_ID> (2,159)
4774

>  <Formula> (2,159)
C18H24ClNO3

>  <MolWeight> (2,159)
337.84106

>  <Cat> (2,159)
S5669

>  <Name> (2,159)
Isoxsuprine hydrochloride

>  <Synonyms> (2,159)
N/A

>  <Target> (2,159)
Adrenergic Receptor

>  <Form> (2,159)
hydrochloride

>  <CAS> (2,159)
579-56-6

>  <URL> (2,159)
http://www.selleckchem.com/products/isoxsuprine-hydrochloride.html

$$$$

csChFnd80/03062013462D

 21 21  0  0  0  0  0  0  0  0999 V2000
    4.2000    3.6373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    2.4249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    4.8497    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5000    4.8497    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.4105    6.4294    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  2  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  2  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
 15 19  2  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
>  <Mol_ID> (2,160)
4775

>  <Formula> (2,160)
C16H21Cl2N3

>  <MolWeight> (2,160)
326.26404

>  <Cat> (2,160)
S5670

>  <Name> (2,160)
Chloropyramine hydrochloride

>  <Synonyms> (2,160)
Halopyramine hydrochloride

>  <Target> (2,160)
Histamine Receptor

>  <Form> (2,160)
hydrochloride

>  <CAS> (2,160)
6170-42-9

>  <URL> (2,160)
http://www.selleckchem.com/products/chloropyramine-hydrochloride.html

$$$$

csChFnd80/03062013462D

 14 14  0  0  0  0  0  0  0  0999 V2000
    4.8498    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1789    1.5421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  2  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
  7 13  1  0  0  0  0
M  END
>  <Mol_ID> (2,161)
4778

>  <Formula> (2,161)
C6H7N5O3

>  <MolWeight> (2,161)
197.15148

>  <Cat> (2,161)
S5677

>  <Name> (2,161)
Xanthopterin Hydrate

>  <Synonyms> (2,161)
N/A

>  <Target> (2,161)
Others

>  <Form> (2,161)
Hydrate

>  <CAS> (2,161)
5979-01-1

>  <URL> (2,161)
http://www.selleckchem.com/products/xanthopterin-hydrate.html

$$$$

csChFnd80/03062013462D

 37 34  0  0  0  0  0  0  0  0999 V2000
   15.2177    9.5497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0079   10.2633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4301   10.2497    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   15.2046    8.1543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7929    9.5770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4301   11.6449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6465    9.5474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9869    7.4634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7772    8.1771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5805   10.2770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.6631   12.3568    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5647    7.4771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.6631   13.7234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4824   14.4051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9082   14.4423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5303    7.4055    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   22.5303    6.0055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.5303    8.8055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.9303    7.4055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.1303    7.4055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7561   25.9279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   25.9279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5104    2.0863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3006    2.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7228    2.7863    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   15.4972    0.6909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0856    2.1136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7228    4.1815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9392    2.0840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2796    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0698    0.7136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8732    2.8136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9558    4.8934    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8574    0.0136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9558    6.2600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7751    6.9417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2009    6.9789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  8  9  2  0  0  0  0
  9 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  2  0  0  0  0
 16 20  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  2  0  0  0  0
 24 27  2  0  0  0  0
 25 28  1  0  0  0  0
 25 29  1  0  0  0  0
 26 30  1  0  0  0  0
 27 31  1  0  0  0  0
 27 32  1  0  0  0  0
 28 33  1  0  0  0  0
 30 31  2  0  0  0  0
 31 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
M  END
>  <Mol_ID> (2,162)
4781

>  <Formula> (2,162)
C22H40N2O12S

>  <MolWeight> (2,162)
556.6242

>  <Cat> (2,162)
S5683

>  <Name> (2,162)
Isoproterenol sulfate dihydrate

>  <Synonyms> (2,162)
N/A

>  <Target> (2,162)
Adrenergic Receptor

>  <Form> (2,162)
dihydrate

>  <CAS> (2,162)
299-95-6

>  <URL> (2,162)
http://www.selleckchem.com/products/isoproterenol-sulfate-dihydrate.html

$$$$

csChFnd80/03062013462D

 18 19  0  0  0  0  0  0  0  0999 V2000
    2.4342    2.1101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4388    3.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6394    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2118    1.4075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6594    4.1946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2271    4.2232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8402    2.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6394    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8650    3.4737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6594    5.5945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0108    3.5298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0527    1.3789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0774    4.1737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2603    2.0762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4569    1.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6957    2.1006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4569    0.0161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 10  2  0  0  0  0
  9 12  2  0  0  0  0
 10 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
M  END
>  <Mol_ID> (2,163)
4782

>  <Formula> (2,163)
C15H14O3

>  <MolWeight> (2,163)
242.26986

>  <Cat> (2,163)
S5684

>  <Name> (2,163)
Lapachol

>  <Synonyms> (2,163)
Tecomin, CI75490, Bethabarra wood, Greenhartin

>  <Target> (2,163)
Anti-infection

>  <Form> (2,163)
Free Base

>  <CAS> (2,163)
84-79-7

>  <URL> (2,163)
http://www.selleckchem.com/products/lapachol.html

$$$$

csChFnd80/03062013462D

 19 22  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1812    1.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1812    3.9326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7507    0.3884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6138    5.2641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3965    2.6537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1430    0.2421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9659    1.3747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  2  0  0  0  0
  5  7  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  2  0  0  0  0
  9 15  2  0  0  0  0
  9 12  1  0  0  0  0
 12 16  2  0  0  0  0
 13 17  2  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 18 19  2  0  0  0  0
M  END
>  <Mol_ID> (2,164)
4784

>  <Formula> (2,164)
C15H8N2O2

>  <MolWeight> (2,164)
248.23622

>  <Cat> (2,164)
S5686

>  <Name> (2,164)
Tryptanthrin

>  <Synonyms> (2,164)
N/A

>  <Target> (2,164)
Immunology & Inflamm

>  <Form> (2,164)
Free Base

>  <CAS> (2,164)
13220-57-0

>  <URL> (2,164)
http://www.selleckchem.com/products/tryptanthrin.html

$$$$

csChFnd80/03062013462D

 41 44  0  0  0  0  0  0  0  0999 V2000
    5.9799    4.5769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3816    4.5640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5702    5.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1415    3.4557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8405    5.8870    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1910    3.4217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7160    6.7204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2458    6.3639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7513    3.6210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6899    2.1732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1784    6.2993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6001    2.1540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5854    3.5501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7341    8.1203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9766    7.7377    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2441    5.3858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9058    2.4997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8482    1.0545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1565    5.2976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4026    1.0136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3910    2.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9548    8.8058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301    8.8347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6522    8.1916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4542    1.2171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5130    5.6439    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.8023    1.1423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3819    9.5664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5951    7.2718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4911    4.6422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8914    6.9917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6116    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0572   10.0112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2664    7.7226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8476    4.9884    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    9.0912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8257    3.9867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2260    6.3363    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1822    4.3329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1603    3.3313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5606    5.6808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5  7  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  2  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  2  0  0  0  0
  9 17  1  0  0  0  0
 10 18  2  0  0  0  0
 11 19  1  0  0  0  0
 12 20  2  0  0  0  0
 13 21  1  0  0  0  0
 14 22  1  0  0  0  0
 14 23  1  0  0  0  0
 15 24  1  0  0  0  0
 17 25  2  0  0  0  0
 18 25  1  0  0  0  0
 26 19  1  0  0  0  0
 20 27  1  0  0  0  0
 21 27  2  0  0  0  0
 24 28  1  0  0  0  0
 24 29  2  0  0  0  0
 26 30  1  0  0  0  0
 26 31  1  1  0  0  0
 27 32  1  0  0  0  0
 28 33  2  0  0  0  0
 29 34  1  0  0  0  0
 30 35  1  0  0  0  0
 33 36  1  0  0  0  0
 34 36  2  0  0  0  0
 35 37  1  0  0  0  0
 35 38  1  1  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  2  0  0  0  0
M  END
>  <Mol_ID> (2,165)
4796

>  <Formula> (2,165)
C33H35FN2O5

>  <MolWeight> (2,165)
558.6398032

>  <Cat> (2,165)
S5715

>  <Name> (2,165)
atorvastatin

>  <Synonyms> (2,165)
N/A

>  <Target> (2,165)
HMG-CoA Reductase

>  <Form> (2,165)
Free Base

>  <CAS> (2,165)
110862-48-1

>  <URL> (2,165)
http://www.selleckchem.com/products/atorvastatin.html

$$$$

csChFnd80/03062013462D

 18 18  0  0  0  0  0  0  0  0999 V2000
    7.2804    4.2155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4915    4.9178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2832    2.8155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0667    4.9129    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8556    4.2102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6418    4.9077    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6386    6.3077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4307    4.2050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2169    4.9026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0060    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0088    2.7998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2229    2.1025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4339    2.8051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2259    0.7026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0150    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2138    6.3024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.9999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7053    4.2198    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
  8 13  2  0  0  0  0
 14 15  1  0  0  0  0
 12 14  1  0  0  0  0
 16 17  1  0  0  0  0
  9 16  1  0  0  0  0
  6  8  1  0  0  0  0
  4  5  1  0  0  0  0
  2 18  1  0  0  0  0
M  END
>  <Mol_ID> (2,166)
4805

>  <Formula> (2,166)
C12H18N2O4

>  <MolWeight> (2,166)
254.28232

>  <Cat> (2,166)
S5735

>  <Name> (2,166)
Midodrine

>  <Synonyms> (2,166)
N/A

>  <Target> (2,166)
Adrenergic Receptor

>  <Form> (2,166)
Free Base

>  <CAS> (2,166)
42794-76-3

>  <URL> (2,166)
http://www.selleckchem.com/products/midodrine.html

$$$$

csChFnd80/03062013462D

 27 28  0  0  0  0  0  0  0  0999 V2000
    4.9000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    3.6373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    4.8497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    1.2124    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    6.0622    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   17.8384    3.6325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6259    2.9325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4135    3.6325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2011    2.9325    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.0547    1.5402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6853    1.2491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9853    2.4615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9221    3.5019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  8  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 12 13  1  0  0  0  0
 12 17  2  0  0  0  0
 13 19  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 27 23  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
>  <Mol_ID> (2,167)
4807

>  <Formula> (2,167)
C20H24Cl2N2O3

>  <MolWeight> (2,167)
411.32216

>  <Cat> (2,167)
S5737

>  <Name> (2,167)
Diclofenac Epolamine

>  <Synonyms> (2,167)
DHEP, DIEP, diclofenac hydroxyethylpyrrolidine

>  <Target> (2,167)
Immunology & Inflamm

>  <Form> (2,167)
Epolamine

>  <CAS> (2,167)
119623-66-4

>  <URL> (2,167)
http://www.selleckchem.com/products/diclofenac-epolamine.html

$$$$

csChFnd80/03062013462D

 21 23  0  0  0  0  0  0  0  0999 V2000
    3.6556    2.7735    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8764    2.0782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4381    2.0782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6556    4.1601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8764    0.6915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0937    2.7735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4381    0.6915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2173    2.7735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8552    4.8552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6556    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0937    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3145    2.0782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2173    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0760    4.1601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3145    0.6915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5143    2.7522    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2723    4.8552    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2723    6.2172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4719    4.1601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7 10  1  0  0  0  0
  8 14  2  0  0  0  0
  9 15  1  0  0  0  0
 11 16  2  0  0  0  0
 12 17  1  0  0  0  0
 12 16  1  0  0  0  0
 13 18  2  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
M  END
>  <Mol_ID> (2,168)
4817

>  <Formula> (2,168)
C17H19ClN2S

>  <MolWeight> (2,168)
318.86416

>  <Cat> (2,168)
S5749

>  <Name> (2,168)
Chlorpromazine

>  <Synonyms> (2,168)
N/A

>  <Target> (2,168)
Others

>  <Form> (2,168)
Free Base

>  <CAS> (2,168)
50-53-3

>  <URL> (2,168)
http://www.selleckchem.com/products/chlorpromazine.html

$$$$

csChFnd80/03062013462D

 31 33  0  0  0  0  0  0  0  0999 V2000
    1.2817    7.7476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5652    8.3071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.1906    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6454    7.7618    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5166    8.5976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6846    7.4705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8127    6.6375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8500    6.3537    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4447    6.3641    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0035    5.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1285    4.2020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2722    5.0199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8866    0.7083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0969    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3154    0.6940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3237    2.0963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1180    2.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8948    2.1106    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6465    0.2528    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6599    2.5218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4775    1.3825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0270    7.9616    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.8270    9.3447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2270    6.5786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4115    8.1618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9308    9.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0939    3.4287    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    8.6965    3.4287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0939    4.8262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4914    3.4287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0939    2.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  3  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  4  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  8 12  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 13 18  1  0  0  0  0
 20 21  2  0  0  0  0
 19 21  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  1  0  0  0  0
 11 17  1  0  0  0  0
  6  8  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  2  0  0  0  0
 25 26  1  0  0  0  0
 22 25  1  0  0  0  0
  4 22  1  0  0  0  0
  2  6  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 27 31  1  0  0  0  0
M  END
>  <Mol_ID> (2,169)
4822

>  <Formula> (2,169)
C16H20N7O6PS

>  <MolWeight> (2,169)
469.412061

>  <Cat> (2,169)
S5754

>  <Name> (2,169)
Baricitinib phosphate

>  <Synonyms> (2,169)
INCB-028050 phosphate, LY-3009104 phosphate 

>  <Target> (2,169)
JAK

>  <Form> (2,169)
phosphate

>  <CAS> (2,169)
1187595-84-1

>  <URL> (2,169)
http://www.selleckchem.com/products/baricitinib-phosphate.html

$$$$

csChFnd80/03062013462D

 10  9  0  0  0  0  0  0  0  0999 V2000
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 S   0  0  3  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  2  0  0  0  0
M  END
>  <Mol_ID> (2,170)
4838

>  <Formula> (2,170)
C6H11NOS2

>  <MolWeight> (2,170)
177.28764

>  <Cat> (2,170)
S5771

>  <Name> (2,170)
sulforaphane

>  <Synonyms> (2,170)
N/A

>  <Target> (2,170)
Nrf2

>  <Form> (2,170)
Free Base

>  <CAS> (2,170)
4478-93-7

>  <URL> (2,170)
http://www.selleckchem.com/products/sulforaphane.html

$$$$

csChFnd80/03062013462D

 28 31  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4831    4.2077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6158    6.1694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.8525    3.9166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5525    5.1290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  7 11  1  0  0  0  0
  8 10  2  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  2  0  0  0  0
 23 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 28  2  0  0  0  0
M  END
>  <Mol_ID> (2,171)
4845

>  <Formula> (2,171)
C19H21N5O4

>  <MolWeight> (2,171)
383.40114

>  <Cat> (2,171)
S5780

>  <Name> (2,171)
Prazosin

>  <Synonyms> (2,171)
N/A

>  <Target> (2,171)
Adrenergic Receptor

>  <Form> (2,171)
Free Base

>  <CAS> (2,171)
19216-56-9

>  <URL> (2,171)
http://www.selleckchem.com/products/prazosin.html

$$$$

csChFnd80/03062013462D

 34 38  0  0  0  0  0  0  0  0999 V2000
    9.9006    6.5138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7089    7.5303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5501    6.9145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3296    5.1812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1079    7.5303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9125    8.7592    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.5463    8.3603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3743    6.2485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3396    4.1912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6819    4.8188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7809    6.2525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8512    8.6736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3371    9.0334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1097    6.9318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7005    2.8599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9964    4.5553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1917    6.2355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2690    8.6714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1274    8.4036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7310    1.8744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0076    3.5861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9266    7.3727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9150    9.1036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3775    2.2315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3253    7.3727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3876    1.2416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0357    1.5976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0458    0.6076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6935    0.9700    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7054    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3167    2.3260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4024    0.3745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9745    2.6600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  2  0  0  0  0
  5 12  1  0  0  0  0
  6  7  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  2  0  0  0  0
  9 15  1  0  0  0  0
  9 16  2  0  0  0  0
 11 17  1  0  0  0  0
 12 18  2  0  0  0  0
 13 19  2  0  0  0  0
 14 19  1  0  0  0  0
 15 20  2  0  0  0  0
 16 21  1  0  0  0  0
 17 22  2  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 20 24  1  0  0  0  0
 21 24  2  0  0  0  0
 22 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
 32 34  1  0  0  0  0
 33 34  1  0  0  0  0
M  END
>  <Mol_ID> (2,172)
4846

>  <Formula> (2,172)
C28H27NO4S

>  <MolWeight> (2,172)
473.58328

>  <Cat> (2,172)
S5781

>  <Name> (2,172)
Raloxifene

>  <Synonyms> (2,172)
Keoxifene, Pharoxifene, LY-139481, LY-156758, CCRIS-7129 

>  <Target> (2,172)
Estrogen/progestogen

>  <Form> (2,172)
Free Base

>  <CAS> (2,172)
84449-90-1

>  <URL> (2,172)
http://www.selleckchem.com/products/raloxifene.html

$$$$

csChFnd80/03062013462D

 39 41  0  0  0  0  0  0  0  0999 V2000
    7.4118    4.0839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0822    4.4947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2164    5.2158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8594    2.7573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0417    5.8940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8840    3.7558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3748    6.3482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6163    5.2158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2319    2.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9343    1.7065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8162    6.5551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6320    4.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3188    6.4325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6796    1.1552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1571    3.5325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6408    5.8303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4196    3.7270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7163    6.4325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0520    0.8795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5297    3.2568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.4239    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.4170    7.6460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9771    1.9303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.1239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5107    3.2085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9107    5.6334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3497    1.6546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2748    2.7054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6474    2.4296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5725    3.4804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9451    3.2047    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.8702    4.2555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3925    1.8781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2427    3.9797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7651    1.6023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1678    5.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2126    0.2758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5404    4.7547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5851    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  5  7  1  0  0  0  0
  6 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  2  0  0  0  0
 11 16  2  0  0  0  0
 12 17  1  0  0  0  0
 12 16  1  0  0  0  0
 13 18  1  0  0  0  0
 14 19  2  0  0  0  0
 15 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 20 23  2  0  0  0  0
 21 24  1  0  0  0  0
 21 25  2  0  0  0  0
 21 26  2  0  0  0  0
 23 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 32 34  1  0  0  0  0
 33 35  1  0  0  0  0
 34 36  1  0  0  0  0
 35 37  1  0  0  0  0
 36 38  1  0  0  0  0
 37 39  1  0  0  0  0
M  END
>  <Mol_ID> (2,173)
4850

>  <Formula> (2,173)
C31H44N2O5S

>  <MolWeight> (2,173)
556.75646

>  <Cat> (2,173)
S5787

>  <Name> (2,173)
Dronedarone

>  <Synonyms> (2,173)
SR33589

>  <Target> (2,173)
Others

>  <Form> (2,173)
Free Base

>  <CAS> (2,173)
141626-36-0

>  <URL> (2,173)
http://www.selleckchem.com/products/dronedarone.html

$$$$

csChFnd80/03062013462D

 20 22  0  0  0  0  0  0  0  0999 V2000
    2.7921    1.5112    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.1203    1.9477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1203    3.3477    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7855    3.7764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9659    2.6414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2124    5.0537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8196    5.1960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5731    2.7837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4550    1.5189    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2746    2.6560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4484    3.7842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6746    2.6560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3755    3.8699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7711    3.8699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4682    2.6624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7714    1.4555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3781    1.4555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8746    2.6624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4575    0.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  1  5  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5  9  1  0  0  0  0
  4  6  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  2 10  2  0  0  0  0
  3 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 13 18  2  0  0  0  0
 16 19  1  0  0  0  0
 11 13  1  0  0  0  0
M  END
>  <Mol_ID> (2,174)
4851

>  <Formula> (2,174)
C16H17BrN2S

>  <MolWeight> (2,174)
349.28858

>  <Cat> (2,174)
S5791

>  <Name> (2,174)
Cyclic Pifithrin-¦Á hydrobromide 

>  <Synonyms> (2,174)
N/A

>  <Target> (2,174)
p53

>  <Form> (2,174)
hydrobromide 

>  <CAS> (2,174)
511296-88-1

>  <URL> (2,174)
http://www.selleckchem.com/products/cyclic-pifithrin-hydrobromide.html

$$$$

csChFnd80/03062013462D

 28 31  0  0  0  0  0  0  0  0999 V2000
    1.4136    0.5741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2724    1.9670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4081    2.7858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6849    2.2116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8261    0.8187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6905    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.5392    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8166    3.0274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8219    4.4274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1549    4.8552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9736    3.7170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1466    2.5899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3688    3.7170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0652    4.9234    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4659    4.9234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0674    2.5069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1614    3.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5613    3.6947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2658    4.9020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5704    6.1196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1704    6.1249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6610    4.9020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3597    3.6919    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.7541    3.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4496    2.4684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7450    1.2586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3450    1.2638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6497    2.4788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  2  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12  8  1  0  0  0  0
 13 11  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 13 16  2  0  0  0  0
 15 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 15  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 23  1  0  0  0  0
M  END
>  <Mol_ID> (2,175)
4852

>  <Formula> (2,175)
C22H21ClN2O3

>  <MolWeight> (2,175)
396.86674

>  <Cat> (2,175)
S5792

>  <Name> (2,175)
CID 2011756

>  <Synonyms> (2,175)
N/A

>  <Target> (2,175)
Serine/threonin kina

>  <Form> (2,175)
Free Base

>  <CAS> (2,175)
638156-11-3

>  <URL> (2,175)
http://www.selleckchem.com/products/cid-2011756.html

$$$$

csChFnd80/03062013462D

 28 31  0  0  0  0  0  0  0  0999 V2000
    3.6373    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8185    6.5674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8185    8.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6414    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0310    9.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2491   10.1116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  7  1  1  0  0  0  0
 15  1  2  0  0  0  0
  5  2  2  0  0  0  0
 19  2  1  0  0  0  0
  3  9  2  0  0  0  0
  4  3  1  0  0  0  0
  6  3  1  0  0  0  0
 14  4  1  0  0  0  0
 10  5  1  0  0  0  0
 13  5  1  0  0  0  0
  6 11  2  0  0  0  0
  8  6  1  0  0  0  0
 12  7  1  0  0  0  0
 21  8  1  0  0  0  0
 22  8  1  0  0  0  0
 14  8  1  0  0  0  0
  9 12  1  0  0  0  0
 18 10  1  0  0  0  0
 11 17  1  0  0  0  0
 17 12  2  0  0  0  0
 13 23  2  0  0  0  0
 16 25  2  0  0  0  0
 24 16  1  0  0  0  0
 20 18  1  0  0  0  0
 28 19  2  0  0  0  0
 26 20  1  0  0  0  0
 27 20  2  0  0  0  0
 23 28  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  1  0  0  0  0
M  END
>  <Mol_ID> (2,176)
4853

>  <Formula> (2,176)
C22H23N5O

>  <MolWeight> (2,176)
373.45092

>  <Cat> (2,176)
S5793

>  <Name> (2,176)
Motesanib (AMG-706)

>  <Synonyms> (2,176)
N/A

>  <Target> (2,176)
VEGFR

>  <Form> (2,176)
Free Base

>  <CAS> (2,176)
453562-69-1

>  <URL> (2,176)
http://www.selleckchem.com/products/motesanib-amg-706.html

$$$$

csChFnd80/03062013462D

 25 27  0  0  0  0  0  0  0  0999 V2000
   13.3472    2.1033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3472    0.7034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1113    2.8066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5626    2.8066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1113    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5626    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8828    2.1045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7919    2.1033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8821    0.7034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7912    0.7022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6704    2.8044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0036    0.0022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4590    2.1050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2462    2.8053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0340    2.1055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8215    2.8055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6092    2.1056    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8215    4.2055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3968    2.8056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6092    0.7057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3899    4.2054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2019    2.1158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2155    4.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <Mol_ID> (2,177)
4862

>  <Formula> (2,177)
C20H26N2O3

>  <MolWeight> (2,177)
342.43204

>  <Cat> (2,177)
S5806

>  <Name> (2,177)
Cilostamide

>  <Synonyms> (2,177)
OPC 3689

>  <Target> (2,177)
PDE

>  <Form> (2,177)
Free Base

>  <CAS> (2,177)
68550-75-4

>  <URL> (2,177)
http://www.selleckchem.com/products/cilostamide.html

$$$$

csChFnd80/03062013462D

 27 29  0  0  0  0  0  0  0  0999 V2000
    6.0262    2.8354    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.7350    4.0427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3174    1.6281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8553    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2380   11.2706    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.8189    3.5442    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2278    9.8706    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    7.2335    2.1265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6014    2.8531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3941    3.5619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4510    2.8176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2233    0.7266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4043    4.9619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5912    1.4531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1766    2.8708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6481    0.7088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6583    2.1088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4305    0.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2073    7.0707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1971    5.6707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3736    0.7620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1664    1.4709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    7.7618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.7795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4350    9.1618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0102    9.1795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0729    0.6911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  6  1  0  0  0  0
  1  8  1  0  0  0  0
  4 16  1  0  0  0  0
  4 27  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  2  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 10  2  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 17  1  0  0  0  0
 12 18  2  0  0  0  0
 13 20  2  0  0  0  0
 14 21  2  0  0  0  0
 15 22  2  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 19 23  1  0  0  0  0
 19 24  2  0  0  0  0
 21 22  1  0  0  0  0
 26 24  1  0  0  0  0
 25 23  2  0  0  0  0
  5  7  1  0  0  0  0
 19 20  1  0  0  0  0
 13 10  1  0  0  0  0
  6  9  1  0  0  0  0
M  END
>  <Mol_ID> (2,178)
4863

>  <Formula> (2,178)
C20H18N2O4S

>  <MolWeight> (2,178)
382.43292

>  <Cat> (2,178)
S5807

>  <Name> (2,178)
HMN-176

>  <Synonyms> (2,178)
N/A

>  <Target> (2,178)
Others

>  <Form> (2,178)
Free Base

>  <CAS> (2,178)
173529-10-7

>  <URL> (2,178)
http://www.selleckchem.com/products/hmn-176.html

$$$$

csChFnd80/03062013462D

 44 48  0  0  0  0  0  0  0  0999 V2000
   16.2413    4.8360    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9413    3.6235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2413    2.4111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3413    3.6235    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.0413    2.4111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.4413    2.4111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8414    4.8360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1414    3.6235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7414    3.6235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0414    4.8360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7414    6.0483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1414    6.0483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    5.5360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.2360    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.5360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.1360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.4360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    4.1360    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8185    3.7033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6414    4.8360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8185    5.9686    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.0360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    6.2360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    3.4360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.0360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.3360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.0360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    3.4360    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.1360    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    1.3360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2510    2.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3143    1.3314    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7469    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9449    1.6225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.0560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8507    8.9659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0632    8.2659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2757    8.9659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2757   10.3659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0632   11.0659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8507   10.3659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6382   11.0659    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.0632    6.8659    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  5  6  1  0  0  0  0
  4  5  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
  7 12  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 13 18  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 15 21  1  0  0  0  0
 16 19  1  0  0  0  0
 17 22  2  0  0  0  0
 13 23  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 24 29  2  0  0  0  0
 30 31  1  0  0  0  0
 27 30  1  0  0  0  0
 18 24  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 32 33  1  0  0  0  0
 19 32  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 37 42  2  0  0  0  0
 42 43  1  0  0  0  0
 38 44  1  0  0  0  0
 36 37  1  0  0  0  0
 14 36  1  0  0  0  0
 10 20  1  0  0  0  0
  1  7  1  0  0  0  0
M  END
>  <Mol_ID> (2,179)
4864

>  <Formula> (2,179)
C29H27F2N7O5S

>  <MolWeight> (2,179)
623.6303864

>  <Cat> (2,179)
S5808

>  <Name> (2,179)
Relugolix

>  <Synonyms> (2,179)
RVT-601, TAK-385

>  <Target> (2,179)
Estrogen/progestogen

>  <Form> (2,179)
Free Base

>  <CAS> (2,179)
737789-87-6

>  <URL> (2,179)
http://www.selleckchem.com/products/relugolix.html

$$$$

csChFnd80/03062013462D

 10  8  0  0  0  0  0  0  0  0999 V2000
    1.2110    1.8955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4234    2.5955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6359    1.8955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8483    2.5955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0607    1.8955    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2732    2.5955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4856    1.8955    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2732    3.9955    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.1955    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8594    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  1  9  3  0  0  0  0
M  END
>  <Mol_ID> (2,180)
4866

>  <Formula> (2,180)
C5H10ClN3S

>  <MolWeight> (2,180)
179.671

>  <Cat> (2,180)
S5811

>  <Name> (2,180)
Kevetrin hydrochloride

>  <Synonyms> (2,180)
Thioureidobutyronitrile HCl

>  <Target> (2,180)
p53

>  <Form> (2,180)
hydrochloride

>  <CAS> (2,180)
66592-89-0

>  <URL> (2,180)
http://www.selleckchem.com/products/kevetrin-hydrochloride.html

$$$$

csChFnd80/03062013462D

 29 29  0  0  0  0  0  0  0  0999 V2000
   19.8011    2.7350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5887    3.4350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3763    2.7350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1638    3.4350    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   14.9514    4.1350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8638    4.6474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4638    2.2226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8117    2.4275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9118    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0119    2.4275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4869    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4869    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2744    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2744    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1242    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3367    3.5000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   12.1242    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 27  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 26  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 25  1  0  0  0  0
 16 17  1  0  0  0  0
 16 24  2  0  0  0  0
 17 18  2  0  0  0  0
 17 23  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 25 26  2  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
M  END
>  <Mol_ID> (2,181)
4867

>  <Formula> (2,181)
C22H28ClNO5

>  <MolWeight> (2,181)
421.91442

>  <Cat> (2,181)
S5812

>  <Name> (2,181)
Choline Fenofibrate

>  <Synonyms> (2,181)
N/A

>  <Target> (2,181)
PPAR

>  <Form> (2,181)
Free Base

>  <CAS> (2,181)
856676-23-8

>  <URL> (2,181)
http://www.selleckchem.com/products/choline-fenofibrate.html

$$$$

csChFnd80/03062013462D

 19 19  0  0  0  0  0  0  0  0999 V2000
    2.7986    3.6365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1003    2.4231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1992    3.6381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0986    4.8489    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8014    1.2119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7003    2.4231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9003    2.4269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3986    6.0613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8856    4.1486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3105    5.5486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2014    1.2132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006    3.6350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3003    2.4269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0006    1.2140    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    3.6389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3992    1.2140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1001    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0983    2.4249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 11  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 15 17  1  0  0  0  0
M  END
>  <Mol_ID> (2,182)
4868

>  <Formula> (2,182)
C12H17N3O3S

>  <MolWeight> (2,182)
283.34668

>  <Cat> (2,182)
S5814

>  <Name> (2,182)
cariporide

>  <Synonyms> (2,182)
N/A

>  <Target> (2,182)
Sodium Channel

>  <Form> (2,182)
Free Base

>  <CAS> (2,182)
159138-80-4

>  <URL> (2,182)
http://www.selleckchem.com/products/cariporide.html

$$$$

csChFnd80/03062013462D

 30 34  0  0  0  0  0  0  0  0999 V2000
    8.3150    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1026    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1026    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3150    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5275    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7399    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9523    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9523    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7399    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5275    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3150    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8901    4.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8901    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6777    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9618    2.8306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5694    2.6843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.9632    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0404    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0404    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2528    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4653    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4653    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2528    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8901    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6777    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4653    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4653    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6777    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8901    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1648    2.1000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  1 10  1  0  0  0  0
  5 10  2  0  0  0  0
  4 11  2  0  0  0  0
 12 13  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 15 23  1  0  0  0  0
 18 23  2  0  0  0  0
 14 22  1  0  0  0  0
 12 14  1  0  0  0  0
  2 12  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 24 29  2  0  0  0  0
  3 24  1  0  0  0  0
  7 30  1  0  0  0  0
M  END
>  <Mol_ID> (2,183)
4872

>  <Formula> (2,183)
C21H16FN7O

>  <MolWeight> (2,183)
401.3964432

>  <Cat> (2,183)
S5818

>  <Name> (2,183)
acalisib (GS-9820)

>  <Synonyms> (2,183)
CAL-120

>  <Target> (2,183)
PI3K

>  <Form> (2,183)
Free Base

>  <CAS> (2,183)
870281-34-8

>  <URL> (2,183)
http://www.selleckchem.com/products/acalisib-gs-9820.html

$$$$

csChFnd80/03062013462D

 32 36  0  0  0  0  0  0  0  0999 V2000
    2.4534    4.3547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4534    2.9547    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6658    2.2547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8782    2.9547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8782    4.3547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6658    5.0547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2409    5.0547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0285    4.3547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2409    6.4547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0907    5.0547    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3031    4.3547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3031    2.9547    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5155    2.2547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7280    2.9547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7280    4.3547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5155    5.0547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9404    5.0547    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1528    4.3547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2992    2.9624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6686    2.6713    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.3686    3.8837    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4318    4.9241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2380    1.3923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7229    6.2935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0544    6.7262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3454    8.0956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3050    9.0324    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9736    8.5997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6825    7.2303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0917    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3706    0.5694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  5 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 19  1  0  0  0  0
 21 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 25  1  0  0  0  0
 24 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 24  1  0  0  0  0
M  END
>  <Mol_ID> (2,184)
4887

>  <Formula> (2,184)
C24H29N5O3

>  <MolWeight> (2,184)
435.51876

>  <Cat> (2,184)
S8772

>  <Name> (2,184)
LY 3200882 

>  <Synonyms> (2,184)
N/A

>  <Target> (2,184)
TGF-beta/Smad

>  <Form> (2,184)
Free Base

>  <CAS> (2,184)
1898283-02-7

>  <URL> (2,184)
http://www.selleckchem.com/products/ly3200882.html

$$$$

csChFnd80/03062013462D

 19 20  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14  9  1  0  0  0  0
 14 15  1  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
M  END
>  <Mol_ID> (2,185)
4888

>  <Formula> (2,185)
C15H16N2O2

>  <MolWeight> (2,185)
256.29974

>  <Cat> (2,185)
S8773

>  <Name> (2,185)
TH34

>  <Synonyms> (2,185)
N/A

>  <Target> (2,185)
HDAC

>  <Form> (2,185)
Free Base

>  <CAS> (2,185)
2196203-96-8

>  <URL> (2,185)
http://www.selleckchem.com/products/th34.html

$$$$

csChFnd80/03062013462D

 27 29  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.2047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2165    2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4331    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4331    4.2047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2165    4.9071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6455    4.9047    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6455    2.1000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.3455    3.3124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9455    0.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8579    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0703    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2827    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4951    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2827    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6791    1.4164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9298    2.1385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9298    3.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7207    4.2552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4934    3.5467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1178    1.4526    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.7207    5.6535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9302    6.3518    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9302    7.7572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7159    8.4583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5037    7.7584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5037    6.3598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 14  1  0  0  0  0
 17 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 22  1  0  0  0  0
M  END
>  <Mol_ID> (2,186)
4890

>  <Formula> (2,186)
C18H13F2N3O3S

>  <MolWeight> (2,186)
389.3759264

>  <Cat> (2,186)
S8776

>  <Name> (2,186)
WM-1119

>  <Synonyms> (2,186)
N/A

>  <Target> (2,186)
Histone Acetyltransf

>  <Form> (2,186)
Free Base

>  <CAS> (2,186)
2055397-28-7

>  <URL> (2,186)
http://www.selleckchem.com/products/wm-1119.html

$$$$

csChFnd80/03062013462D

 32 35  0  0  0  0  0  0  0  0999 V2000
    3.6373    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  2  0  0  0  0
  4 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 18 19  1  0  0  0  0
 17 20  1  0  0  0  0
 19 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 19  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 27  1  0  0  0  0
M  END
>  <Mol_ID> (2,187)
4891

>  <Formula> (2,187)
C25H27N5O2

>  <MolWeight> (2,187)
429.51418

>  <Cat> (2,187)
S8777

>  <Name> (2,187)
Evobrutinib

>  <Synonyms> (2,187)
M-2951, MSC-2364447C

>  <Target> (2,187)
BTK

>  <Form> (2,187)
Free Base

>  <CAS> (2,187)
1415823-73-2

>  <URL> (2,187)
http://www.selleckchem.com/products/evobrutinib.html

$$$$

csChFnd80/03062013462D

 26 28  0  0  0  0  0  0  0  0999 V2000
    7.6052    5.7985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6052    4.3985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8176    3.6985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0300    4.3985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0300    5.7985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8176    6.4985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3927    3.6985    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.1138    4.2680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1770    3.2275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8770    2.0151    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2464    2.3062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7847    3.3739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2152    4.6529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    4.7992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.6666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5694    2.3876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9618    2.2413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2868    1.3694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6183    1.8020    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9957    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.8176    7.8985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0300    8.5985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2425    6.4985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4549    5.7985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2425    3.6985    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4549    4.3985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11  7  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 11 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
  6 21  1  0  0  0  0
 21 22  1  0  0  0  0
  5 23  1  0  0  0  0
 23 24  1  0  0  0  0
  4 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
>  <Mol_ID> (2,188)
4892

>  <Formula> (2,188)
C19H21N3O3S

>  <MolWeight> (2,188)
371.45334

>  <Cat> (2,188)
S8789

>  <Name> (2,188)
SSE15206

>  <Synonyms> (2,188)
N/A

>  <Target> (2,188)
Microtubule Associat

>  <Form> (2,188)
Free Base

>  <CAS> (2,188)
1370046-40-4

>  <URL> (2,188)
http://www.selleckchem.com/products/sse15206.html

$$$$

csChFnd80/03062013462D

 37 42  0  0  0  0  0  0  0  0999 V2000
    2.1544    5.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    3.6624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    2.9624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    3.6624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5792    5.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3668    5.7624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    5.4950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.3624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8229    3.2297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    5.7624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    5.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    5.7624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    3.6624    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    2.9624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3629    1.5700    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.7323    1.2790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4323    2.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4955    3.5318    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3017    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8246    2.6377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6475    1.5051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0399    1.6515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6093    2.9304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7864    4.0630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3941    3.9167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9408    3.3630    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.9408    4.7630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6093    5.1957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0734    2.5401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3524    3.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9271    1.1478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4850    2.2867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7639    2.8561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9103    4.2484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7777    5.0713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4987    4.5019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3386    0.8943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  2  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 14  2  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 20  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 24  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 30 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 30  1  0  0  0  0
 32 37  1  0  0  0  0
M  END
>  <Mol_ID> (2,189)
4893

>  <Formula> (2,189)
C29H25N3O4S

>  <MolWeight> (2,189)
511.5915

>  <Cat> (2,189)
S8790

>  <Name> (2,189)
ML385

>  <Synonyms> (2,189)
N/A

>  <Target> (2,189)
Nrf2

>  <Form> (2,189)
Free Base

>  <CAS> (2,189)
846557-71-9

>  <URL> (2,189)
http://www.selleckchem.com/products/ml385.html

$$$$

csChFnd80/03062013462D

 33 35  0  0  0  0  0  0  0  0999 V2000
    4.8497    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124    2.9876    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9124    5.4124    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  8 11  2  0  0  0  0
  2 12  1  0  0  0  0
 12 13  1  0  0  0  0
  5 14  1  0  0  0  0
 13 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 13  1  0  0  0  0
 15 20  1  0  0  0  0
 18 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 25  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 26 33  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
M  END
>  <Mol_ID> (2,190)
4894

>  <Formula> (2,190)
C22H21F3N6O2

>  <MolWeight> (2,190)
458.4363496

>  <Cat> (2,190)
S8801

>  <Name> (2,190)
CC-90003

>  <Synonyms> (2,190)
N/A

>  <Target> (2,190)
ERK

>  <Form> (2,190)
Free Base

>  <CAS> (2,190)
1621999-82-3

>  <URL> (2,190)
http://www.selleckchem.com/products/cc-90003.html

$$$$

csChFnd80/03062013462D

 31 35  0  0  0  0  0  0  0  0999 V2000
    1.2124    4.5098    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4250    5.2099    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6374    3.1099    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4250    2.4096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.1099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7161    1.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6777    2.1731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1082    0.8941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    6.6098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    7.3098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    6.6098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    5.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1812    4.7771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1814    7.0424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0041    5.9096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3162    4.3988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9744    3.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6374    4.5098    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8499    3.8098    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2126    5.9099    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.2098    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7793    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0472    2.4640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0371    1.4741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3894    1.8364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3794    0.8465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6137    3.4456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6141    8.3738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9836    8.6647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4163    9.9962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7858   10.2871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  4  3  1  0  0  0  0
  1  5  1  0  0  0  0
  5  4  2  0  0  0  0
  4  6  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  6  1  0  0  0  0
  2  9  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  2  0  0  0  0
 12 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 13  1  0  0  0  0
  1 16  1  1  0  0  0
  3 17  1  1  0  0  0
  3 18  1  0  0  0  0
  2 18  1  0  0  0  0
 18 12  1  0  0  0  0
 18 19  1  1  0  0  0
  2 20  1  1  0  0  0
  1 21  1  0  0  0  0
  6 22  2  0  0  0  0
  7 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 13 27  2  0  0  0  0
 14 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
>  <Mol_ID> (2,191)
4898

>  <Formula> (2,191)
C24H28O4

>  <MolWeight> (2,191)
380.47672

>  <Cat> (2,191)
S9201

>  <Name> (2,191)
Levistilide A

>  <Synonyms> (2,191)
Diligustilide

>  <Target> (2,191)
P-gp

>  <Form> (2,191)
Free Base

>  <CAS> (2,191)
88182-33-6

>  <URL> (2,191)
http://www.selleckchem.com/products/levistilide-a.html

$$$$

csChFnd80/03062013462D

 10 10  0  0  0  0  0  0  0  0999 V2000
    4.8536    1.6597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6412    2.3597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0170    0.2749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1088    2.2271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4236    1.6567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3845    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0988    1.2371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2137    2.3552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2137    3.7537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  7  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
M  END
>  <Mol_ID> (2,192)
4905

>  <Formula> (2,192)
C6H6N2O2

>  <MolWeight> (2,192)
138.12404

>  <Cat> (2,192)
S9449

>  <Name> (2,192)
Urocanic acid

>  <Synonyms> (2,192)
N/A

>  <Target> (2,192)
Others

>  <Form> (2,192)
Free Base

>  <CAS> (2,192)
104-98-3

>  <URL> (2,192)
http://www.selleckchem.com/products/urocanic-acid.html

$$$$

csChFnd80/03062013462D

 44 48  0  0  0  0  0  0  0  0999 V2000
    6.0621    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871   11.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9118   10.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.4871    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0621    2.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6994    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9118    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9118    3.5000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1243    4.2000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3368    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3368    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1243    1.4000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1243    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5491    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5491    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1243    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  4  9  2  0  0  0  0
  9 10  1  0  0  0  0
  1 10  1  0  0  0  0
  3 11  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 12 17  2  0  0  0  0
 18 19  1  0  0  0  0
 14 18  1  0  0  0  0
 15 20  1  0  0  0  0
  1 12  1  0  0  0  0
  7 21  1  0  0  0  0
  5 22  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 24 29  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 31 36  1  0  0  0  0
 36 37  1  6  0  0  0
 35 38  1  1  0  0  0
 34 39  1  6  0  0  0
 33 40  1  6  0  0  0
 32 30  1  1  0  0  0
 26 30  1  6  0  0  0
 41 42  1  0  0  0  0
 29 41  1  1  0  0  0
 28 43  1  6  0  0  0
 27 44  1  1  0  0  0
 23 25  1  0  0  0  0
  2 23  1  0  0  0  0
M  END
>  <Mol_ID> (2,193)
4909

>  <Formula> (2,193)
C28H32O16

>  <MolWeight> (2,193)
624.54408

>  <Cat> (2,193)
S9455

>  <Name> (2,193)
Isorhamnetin 3-O-neohesperoside

>  <Synonyms> (2,193)
N/A

>  <Target> (2,193)
Others

>  <Form> (2,193)
Free Base

>  <CAS> (2,193)
55033-90-4

>  <URL> (2,193)
http://www.selleckchem.com/products/isorhamnetin-3-o-neohesperoside.html

$$$$

csChFnd80/03062013462D

 42 41  0  0  0  0  0  0  0  0999 V2000
    9.6973   13.9846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6973   15.3846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9098   13.2846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4849   13.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4849   16.0846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9098   11.8884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2725   13.9846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2725   15.3846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4849   17.4846    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   12.1238   11.1874    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6990   11.1893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8849   17.4846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0849   17.4846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4849   18.8846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1238    9.7884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3371   11.8879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9118    9.0886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6996    9.7885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    9.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    9.7884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    9.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.7884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.7884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.6884    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.9884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.9884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.5884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.6884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.8884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.4950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8521    5.5897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8448    2.7978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0650    4.8894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0587    3.4987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8448    1.4000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.2436    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4436    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8448    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7963   17.3361    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
    8.2110    1.3848    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7  8  2  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 32 34  2  0  0  0  0
 33 35  1  0  0  0  0
 34 36  1  0  0  0  0
 34 37  1  0  0  0  0
 35 36  2  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 37 40  1  0  0  0  0
M  END
>  <Mol_ID> (2,194)
4917

>  <Formula> (2,194)
C32H52Br2N4O4

>  <MolWeight> (2,194)
716.58768

>  <Cat> (2,194)
S9463

>  <Name> (2,194)
Demecarium Bromide

>  <Synonyms> (2,194)
N/A

>  <Target> (2,194)
N/A

>  <Form> (2,194)
Bromide

>  <CAS> (2,194)
56-94-0

>  <URL> (2,194)
N/A

$$$$

csChFnd80/03062013462D

 35 39  0  0  0  0  0  0  0  0999 V2000
    7.2588    2.4940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2588    3.8940    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2588    5.3065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4697    6.0135    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6772    5.3065    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6772    3.8940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4697    3.1891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8917    4.6066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1026    5.3065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8882    6.0135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8882    7.4240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6772    8.1274    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4697    7.4240    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2553    8.1204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6772    9.5274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4697    4.6136    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0513    6.0135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8424    5.3065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8424    3.8940    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0513    3.1891    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0513    4.5891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0513    1.7786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8424    1.0734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6336    1.7786    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6336    3.1891    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6336    4.5891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4212    3.8940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.1891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.7786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4212    1.0734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5214    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3242    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8424    2.4940    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6327    0.3786    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  2 20  1  0  0  0  0
  3  4  1  0  0  0  0
  3 17  2  0  0  0  0
  4  5  1  0  0  0  0
  4 13  1  0  0  0  0
  4 16  1  1  0  0  0
  6  5  1  0  0  0  0
  5  8  1  1  0  0  0
  5 10  1  0  0  0  0
  7  6  1  0  0  0  0
  8  9  1  0  0  0  0
 10 11  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 12 15  1  6  0  0  0
 13 14  1  1  0  0  0
 17 18  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 19 25  1  0  0  0  0
 19 34  1  6  0  0  0
 20 21  1  1  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 25 24  1  0  0  0  0
 24 30  1  0  0  0  0
 25 26  1  1  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 30 29  1  0  0  0  0
 29 33  2  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 24 35  1  6  0  0  0
M  END
>  <Mol_ID> (2,195)
4934

>  <Formula> (2,195)
C30H48O2

>  <MolWeight> (2,195)
440.70092

>  <Cat> (2,195)
S9485

>  <Name> (2,195)
Waltonitone

>  <Synonyms> (2,195)
N/A

>  <Target> (2,195)
Others

>  <Form> (2,195)
Free Base

>  <CAS> (2,195)
1252676-55-3

>  <URL> (2,195)
http://www.selleckchem.com/products/waltonitone.html

$$$$

csChFnd80/03062013462D

 28 28  0  0  0  0  0  0  0  0999 V2000
    4.8545    6.3021    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8527    4.8945    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6387    4.1990    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6387    7.0168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    4.8945    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4230    6.3021    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0669    7.0021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1304    4.9002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9180    5.6002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3429    4.2002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7056    6.3002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2812    6.3010    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   14.5553    3.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2812    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4927    7.0005    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.0652    4.1945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6387    2.7990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7675    4.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4931    4.2002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2123    4.1945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2106    7.0021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4927    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3032    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9179    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4931    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9801    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7055    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7055    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  1  1  0  0  0  0
  1  7  1  1  0  0  0
  3  2  1  0  0  0  0
  2 16  1  6  0  0  0
  3 17  1  1  0  0  0
  3  5  1  0  0  0  0
  6  4  1  0  0  0  0
  5  6  1  0  0  0  0
  5 20  1  6  0  0  0
  6 21  1  1  0  0  0
 12  7  1  0  0  0  0
  8  9  1  0  0  0  0
 10  8  3  0  0  0  0
  9 11  3  0  0  0  0
 13 10  1  0  0  0  0
 11 15  1  0  0  0  0
 14 12  1  0  0  0  0
 15 12  1  0  0  0  0
 18 13  2  0  0  0  0
 19 14  2  0  0  0  0
 22 15  1  0  0  0  0
 26 18  1  0  0  0  0
 25 19  1  0  0  0  0
 23 21  1  0  0  0  0
 24 27  1  0  0  0  0
 28 25  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
>  <Mol_ID> (2,196)
4936

>  <Formula> (2,196)
C20H28O8

>  <MolWeight> (2,196)
396.43152

>  <Cat> (2,196)
S9488

>  <Name> (2,196)
Praeruptorin D

>  <Synonyms> (2,196)
N/A

>  <Target> (2,196)
Immunology & Inflamm

>  <Form> (2,196)
Free Base

>  <CAS> (2,196)
136085-37-5

>  <URL> (2,196)
http://www.selleckchem.com/products/praeruptorin-d.html

$$$$

csChFnd80/03062013462D

 36 40  0  0  0  0  0  0  0  0999 V2000
    7.2960    4.0995    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2960    5.5443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0498    3.4134    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6299    3.4134    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7159    5.5263    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5059    6.2124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8399    4.1176    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6299    2.0047    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4199    1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0498    6.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5466    4.4246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5059    3.3952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0498    2.0047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8399    5.5443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7159    4.1176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2100    2.0047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4199    4.1176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8399    1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9259    6.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5059    7.6391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7159    8.3435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2100    3.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0049    3.1605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9259    7.6391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2960    2.7089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9371    4.5872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0498    4.8039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6299    4.8039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8239    0.0543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8713    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3119    9.6258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1740    9.6258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4878    4.8219    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6299    0.6503    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8399    2.7451    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
 12  1  1  0  0  0  0
  1 26  1  6  0  0  0
  6  2  1  0  0  0  0
 10  2  2  0  0  0  0
  7  3  1  0  0  0  0
 13  3  1  0  0  0  0
  3 28  1  1  0  0  0
  4  7  1  0  0  0  0
 17  4  1  0  0  0  0
  4 29  1  1  0  0  0
  4  8  1  0  0  0  0
  5 15  1  0  0  0  0
  5 11  1  1  0  0  0
 19  5  1  0  0  0  0
  5  6  1  0  0  0  0
 20  6  1  0  0  0  0
  6 34  1  1  0  0  0
 14  7  1  0  0  0  0
  7 36  1  6  0  0  0
  8 18  1  0  0  0  0
  9  8  1  0  0  0  0
  8 35  1  6  0  0  0
 16  9  1  0  0  0  0
 30  9  1  0  0  0  0
 31  9  1  0  0  0  0
 14 10  1  0  0  0  0
 23 11  2  0  0  0  0
 27 11  1  0  0  0  0
 15 12  1  0  0  0  0
 18 13  1  0  0  0  0
 24 16  2  0  0  0  0
 22 16  1  0  0  0  0
 22 17  1  0  0  0  0
 25 19  1  0  0  0  0
 21 20  1  0  0  0  0
 32 21  1  0  0  0  0
 33 21  1  0  0  0  0
 25 21  1  0  0  0  0
M  END
>  <Mol_ID> (2,197)
4941

>  <Formula> (2,197)
C30H46O3

>  <MolWeight> (2,197)
454.68444

>  <Cat> (2,197)
S9505

>  <Name> (2,197)
Oleanonic Acid

>  <Synonyms> (2,197)
3-Ketooleanolic Acid, 3-Oxooleanolic acid

>  <Target> (2,197)
Others

>  <Form> (2,197)
Free Base

>  <CAS> (2,197)
17990-42-0

>  <URL> (2,197)
http://www.selleckchem.com/products/oleanonic-acid.html

$$$$

csChFnd80/03062013462D

 28 32  0  0  0  0  0  0  0  0999 V2000
    5.7911    2.8021    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9999    2.1039    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5822    2.1039    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7911    4.1983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2134    2.8021    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9999    0.7029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5822    0.7029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3687    2.8021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5822    3.4954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9999    4.9010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2134    4.1983    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.5489    2.3708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7911    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3687    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1552    2.1039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5489    4.6339    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9979    5.5851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3735    3.4954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1552    0.7029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8246    2.5349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5890    5.5663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2584    5.9975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8246    0.2719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4010    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6291    6.5035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7911    1.4010    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9999    3.4954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3634    1.4104    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 26  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 27  1  1  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  1  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 28  1  6  0  0  0
  6 13  1  0  0  0  0
  7 14  2  0  0  0  0
  7 13  1  0  0  0  0
  8 15  1  0  0  0  0
 10 11  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  1  0  0  0
 12 18  1  0  0  0  0
 14 19  1  0  0  0  0
 15 20  1  0  0  0  0
 15 19  2  0  0  0  0
 16 21  1  0  0  0  0
 16 22  1  1  0  0  0
 16 18  1  0  0  0  0
 19 23  1  0  0  0  0
 20 24  2  0  0  0  0
 21 25  3  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (2,198)
4942

>  <Formula> (2,198)
C22H27NO2

>  <MolWeight> (2,198)
337.45528

>  <Cat> (2,198)
S9506

>  <Name> (2,198)
Danazol

>  <Synonyms> (2,198)
WIN-17757; 2,3-Isoxazolethisterone

>  <Target> (2,198)
Estrogen/progestogen

>  <Form> (2,198)
Free Base

>  <CAS> (2,198)
17230-88-5

>  <URL> (2,198)
http://www.selleckchem.com/products/danazol.html

$$$$

csChFnd80/03062013462D

 12 12  0  0  0  0  0  0  0  0999 V2000
    0.0044    2.8039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2137    2.1057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4280    2.8025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6408    2.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8501    2.7963    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8501    4.1912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0605    2.0974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2512    2.7849    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6371    0.6981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4221    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2093    0.7044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  1  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  2 11  2  0  0  0  0
 11 12  1  0  0  0  0
M  END
>  <Mol_ID> (2,199)
4943

>  <Formula> (2,199)
C8H11NO3

>  <MolWeight> (2,199)
169.17784

>  <Cat> (2,199)
S9507

>  <Name> (2,199)
(?)-Norepinephrine

>  <Synonyms> (2,199)
Arterenol, Levarterenol

>  <Target> (2,199)
Adrenergic Receptor

>  <Form> (2,199)
Free Base

>  <CAS> (2,199)
51-41-2

>  <URL> (2,199)
http://www.selleckchem.com/products/norepinephrine.html

$$$$

csChFnd80/03062013462D

 68 71  0  0  0  0  0  0  0  0999 V2000
    3.6263    7.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8467    8.3955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0602    7.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2736    8.3955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4730    7.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6864    8.3955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8999    7.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1063    8.3955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3127    7.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5262    8.3955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7326    7.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9530    8.3955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8467    9.7993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6864    9.7993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1665    7.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3658    8.3955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5722    7.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7857    8.3955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9990    7.6970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6263    6.3002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4199    8.3955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7326    6.2931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5722    6.2931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7857    9.7924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.9990    6.3002    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4199    9.7924    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6332   10.4908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6332   11.8946    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4199   12.5931    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2064   11.8946    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2064   10.4908    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.7857    5.5946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.7857    4.1977    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.9990    3.4993    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   24.2125    4.1977    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   24.2125    5.5946    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000   12.5931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8396   12.5931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4189    3.4993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5793    3.4993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.7924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4199   13.9899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.9990    2.1024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.4189    6.2931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0531   11.8877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2666   12.5931    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4800   11.8877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6935   12.5931    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6935   13.9899    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4800   14.6884    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2666   13.9899    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4800   16.0853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8999   11.8946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0602   14.6884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8999   14.6884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1134   12.5931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3658    4.1977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1594    3.4993    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.9459    4.1977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7326    3.4993    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.7326    2.1024    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.9459    1.3969    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.1594    2.1024    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.9459    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5191    4.1977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5191    1.4040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3658    1.4040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3127    3.4993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  2  0  0  0  0
  4  3  1  0  0  0  0
  5  4  2  0  0  0  0
  6  5  1  0  0  0  0
  7  6  2  0  0  0  0
  8  7  1  0  0  0  0
  9  8  2  0  0  0  0
 10  9  1  0  0  0  0
 11 10  2  0  0  0  0
 12 11  1  0  0  0  0
  2 13  1  0  0  0  0
  6 14  1  0  0  0  0
 15 12  2  0  0  0  0
 16 15  1  0  0  0  0
 17 16  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
  1 20  2  0  0  0  0
  1 21  1  0  0  0  0
 11 22  1  0  0  0  0
 17 23  1  0  0  0  0
 18 24  2  0  0  0  0
 25 19  1  1  0  0  0
 26 21  1  1  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 26  1  0  0  0  0
 25 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 25  1  0  0  0  0
 30 37  1  1  0  0  0
 28 38  1  1  0  0  0
 35 39  1  1  0  0  0
 33 40  1  1  0  0  0
 31 41  1  6  0  0  0
 29 42  1  6  0  0  0
 34 43  1  6  0  0  0
 36 44  1  6  0  0  0
 38 45  1  0  0  0  0
 46 45  1  1  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 46  1  0  0  0  0
 50 52  1  1  0  0  0
 48 53  1  1  0  0  0
 51 54  1  6  0  0  0
 49 55  1  6  0  0  0
 53 56  1  0  0  0  0
 40 57  1  0  0  0  0
 58 57  1  1  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
 62 63  1  0  0  0  0
 63 58  1  0  0  0  0
 62 64  1  1  0  0  0
 60 65  1  1  0  0  0
 61 66  1  6  0  0  0
 63 67  1  6  0  0  0
 65 68  1  0  0  0  0
M  END
>  <Mol_ID> (2,200)
4947

>  <Formula> (2,200)
C44H64O24

>  <MolWeight> (2,200)
976.96456

>  <Cat> (2,200)
S9511

>  <Name> (2,200)
Crocin I

>  <Synonyms> (2,200)
N/A

>  <Target> (2,200)
Others

>  <Form> (2,200)
Free Base

>  <CAS> (2,200)
94238-00-3

>  <URL> (2,200)
http://www.selleckchem.com/products/crocin-i.html

$$$$

csChFnd80/03062013462D

 38 42  0  0  0  0  0  0  0  0999 V2000
    7.3952    4.1882    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1465    3.4678    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3952    5.5809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6974    3.4678    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9460    4.1882    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5957    6.3009    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6974    2.0752    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.8443    5.5809    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1465    2.0752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5957    7.6936    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5957    3.4678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1465    6.3009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9460    5.5809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9460    1.3550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4489    1.3550    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.8443    4.1882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0448    6.3009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8443    8.4140    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.0448    7.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4489    4.1882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3470    2.8993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1465    4.8126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6974    4.9085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7889    4.9713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2484    2.0752    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3952    8.4140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2484    3.4678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5715    0.1519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0682    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8443    9.8066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6974    0.6826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5957    4.9085    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9460    2.7956    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6463    8.9823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1117    0.1519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7196    3.5730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0345    5.6104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 11  1  1  0  0  0  0
  1 21  1  6  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  5  2  1  0  0  0  0
  9  2  1  0  0  0  0
  2 22  1  1  0  0  0
  6  3  1  0  0  0  0
 12  3  2  0  0  0  0
  5  4  1  0  0  0  0
 20  4  1  0  0  0  0
  4 23  1  1  0  0  0
  7  4  1  0  0  0  0
 13  5  1  0  0  0  0
  5 33  1  6  0  0  0
 10  6  1  0  0  0  0
  8  6  1  0  0  0  0
  6 32  1  1  0  0  0
 14  7  1  0  0  0  0
 15  7  1  0  0  0  0
  7 31  1  6  0  0  0
 16  8  1  0  0  0  0
 17  8  1  0  0  0  0
  8 24  1  1  0  0  0
 14  9  1  0  0  0  0
 18 10  1  0  0  0  0
 10 26  1  1  0  0  0
 10 35  1  6  0  0  0
 16 11  1  0  0  0  0
 13 12  1  0  0  0  0
 25 15  1  0  0  0  0
 15 28  1  6  0  0  0
 15 29  1  1  0  0  0
 19 17  1  0  0  0  0
 18 30  1  6  0  0  0
 19 18  1  0  0  0  0
 27 20  1  0  0  0  0
 27 25  1  0  0  0  0
 25 34  1  1  0  0  0
 36 28  1  0  0  0  0
 24 37  2  0  0  0  0
 24 38  1  0  0  0  0
M  END
>  <Mol_ID> (2,201)
4948

>  <Formula> (2,201)
C30H48O5

>  <MolWeight> (2,201)
488.69912

>  <Cat> (2,201)
S9514

>  <Name> (2,201)
Rotundic acid

>  <Synonyms> (2,201)
Rutundic acid

>  <Target> (2,201)
Others

>  <Form> (2,201)
Free Base

>  <CAS> (2,201)
20137-37-5

>  <URL> (2,201)
http://www.selleckchem.com/products/rotundic-acid.html

$$$$

csChFnd80/03062013462D

 18 20  0  0  0  0  0  0  0  0999 V2000
    4.5657    2.4641    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3886    1.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7202    1.7640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7202    3.1643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3886    3.5967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.1620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2083    1.0691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2077    3.8692    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4099    3.1673    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4065    1.7661    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7424    1.3371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7422    3.5923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9559    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5629    4.5589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2077    5.2692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9558    4.9281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5580    0.3743    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  1  0  0  0
  1  2  1  6  0  0  0
 12  1  1  0  0  0  0
  1 13  1  0  0  0  0
  2 14  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5 17  2  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  7  8  1  0  0  0  0
  8 11  1  0  0  0  0
 10  9  1  0  0  0  0
  9 16  1  6  0  0  0
 10 11  1  0  0  0  0
 13 10  1  0  0  0  0
 10 15  1  6  0  0  0
 11 12  1  0  0  0  0
 11 18  1  6  0  0  0
M  END
>  <Mol_ID> (2,202)
4951

>  <Formula> (2,202)
C15H22O2

>  <MolWeight> (2,202)
234.33398

>  <Cat> (2,202)
S9554

>  <Name> (2,202)
Bakkenolide A

>  <Synonyms> (2,202)
Fukinanolid

>  <Target> (2,202)
Others

>  <Form> (2,202)
Free Base

>  <CAS> (2,202)
19906-72-0

>  <URL> (2,202)
http://www.selleckchem.com/products/bakkenolide-a.html

$$$$

csChFnd80/03062013462D

 64 72  0  0  0  0  0  0  0  0999 V2000
    5.3471    4.3237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3371    3.3337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6894    3.6961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0517    5.0484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0618    6.0383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7095    5.6760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9995    3.9626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    2.6103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8635    2.9336    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9515    3.8146    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.4498    5.1217    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.4397    6.1116    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.8041    7.3590    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4214    7.1400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2024    5.7572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8378    6.0383    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.6003    7.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9647    8.4599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5666    8.5332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2002    4.6860    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.3038    3.4523    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.9515    2.4146    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9414    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1539    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6525    1.5661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1539    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5162    2.7523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5525    4.3237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7649    3.6237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7649    2.2286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9731    4.3213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8021    4.7593    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1901    5.6760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1801    6.6659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7229    6.6625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7330    7.6525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5105    5.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1582    6.3248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1683    5.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8105    4.7501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9520    9.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7046    9.6708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7146    8.6809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3502    7.4334    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3422   11.0231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9900   11.3854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.3955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3623    9.0432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6520   10.2477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0043   10.6100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2167    9.9100    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    6.0752    6.3002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0652    7.2901    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5167    8.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6167    9.9100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4175    7.6525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3167    8.6976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.0167    9.9100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6690    9.0599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6590   10.0499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7652    6.0777    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6412    1.5514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6615    0.5998    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3215    1.0988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  3  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  4 11  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 11 15  1  1  0  0  0
 12 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 13  1  0  0  0  0
 16 20  1  0  0  0  0
 10 21  1  0  0  0  0
 20 21  1  0  0  0  0
 10 22  1  1  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  1  0  0  0  0
 21 27  1  1  0  0  0
 20 28  1  1  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 12 32  1  6  0  0  0
 16 33  1  6  0  0  0
 33 34  1  0  0  0  0
  6 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  1  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 37 40  2  0  0  0  0
 36 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 36  1  0  0  0  0
 42 45  1  0  0  0  0
 45 46  2  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 48 43  1  0  0  0  0
 41 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 35 52  1  0  0  0  0
 52 53  1  0  0  0  0
 51 54  1  0  0  0  0
 54 53  1  0  0  0  0
 51 55  1  0  0  0  0
 53 56  1  0  0  0  0
 55 57  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  1  0  0  0
 57 59  1  0  0  0  0
 59 60  1  0  0  0  0
 53 61  1  6  0  0  0
  9 62  1  0  0  0  0
 62 63  1  0  0  0  0
 62 64  2  0  0  0  0
M  END
>  <Mol_ID> (2,203)
4952

>  <Formula> (2,203)
C46H56N4O10

>  <MolWeight> (2,203)
824.95764

>  <Cat> (2,203)
S9555

>  <Name> (2,203)
Vincristine

>  <Synonyms> (2,203)
leurocristine

>  <Target> (2,203)
Others

>  <Form> (2,203)
Free Base

>  <CAS> (2,203)
57-22-7

>  <URL> (2,203)
http://www.selleckchem.com/products/vincristine.html

$$$$

csChFnd80/03062013462D

  5  4  0  0  0  0  0  0  0  0999 V2000
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
M  END
>  <Mol_ID> (2,204)
4997

>  <Formula> (2,204)
C4H8S

>  <MolWeight> (2,204)
88.17132

>  <Cat> (2,204)
S6204

>  <Name> (2,204)
Allyl Methyl Sulfide

>  <Synonyms> (2,204)
3-Methylthio-1-propene

>  <Target> (2,204)
Others

>  <Form> (2,204)
free base

>  <CAS> (2,204)
10152-76-8

>  <URL> (2,204)
http://www.selleck.cn/products/allyl-methyl-sulfide.html

$$$$

csChFnd80/03062013462D

 35 37  0  0  0  0  0  0  0  0999 V2000
    7.2678    2.7959    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2678    4.2104    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4892    2.1008    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0501    2.1008    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0501    4.9104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4892    4.9104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2678    5.6104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6927    2.7957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4892    0.7008    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8495    2.7959    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0501    0.7008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8513    4.2104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0501    6.3104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6932    4.2096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4892    6.3104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9051    2.0957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2782    0.0016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7030    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6361    2.1008    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6361    4.9104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9057    4.9096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4208    2.7959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6361    0.7008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4208    4.2104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6361    6.3104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1188    4.2092    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9057    6.3088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2152    2.1008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2165    4.9104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2165    6.3104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2678    1.3959    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8495    1.3959    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7085    2.3839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 33  1  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  1  0  0  0
  3  8  1  0  0  0  0
  3  9  1  1  0  0  0
  4 10  1  0  0  0  0
  4 11  1  1  0  0  0
  5 12  2  0  0  0  0
  5 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  2  0  0  0  0
  8 16  1  0  0  0  0
  8 14  2  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
 10 19  1  0  0  0  0
 10 12  1  0  0  0  0
 10 34  1  1  0  0  0
 12 20  1  0  0  0  0
 14 21  1  0  0  0  0
 19 22  1  0  0  0  0
 19 23  1  1  0  0  0
 20 24  1  0  0  0  0
 20 25  2  0  0  0  0
 21 26  1  0  0  0  0
 21 27  2  0  0  0  0
 22 28  1  0  0  0  0
 22 24  2  0  0  0  0
 24 29  1  0  0  0  0
 28 30  2  0  0  0  0
 29 31  2  0  0  0  0
 29 32  1  0  0  0  0
 30 31  1  0  0  0  0
M  END
>  <Mol_ID> (2,205)
5067

>  <Formula> (2,205)
C22H26N2O9

>  <MolWeight> (2,205)
462.44984

>  <Cat> (2,205)
S6068

>  <Name> (2,205)
Doxycycline monohydrate

>  <Synonyms> (2,205)
N/A

>  <Target> (2,205)
Anti-infection

>  <Form> (2,205)
monohydrate

>  <CAS> (2,205)
17086-28-1

>  <URL> (2,205)
http://www.selleck.cn/products/doxycycline-monohydrate.html

$$$$

csChFnd80/03062013462D

  9  9  0  0  0  0  0  0  0  0999 V2000
    2.4248    2.0995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4260    3.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2138    4.2007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0010    3.5013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2122    1.4004    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    1.3995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8493    2.0993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  1  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
M  END
>  <Mol_ID> (2,206)
5140

>  <Formula> (2,206)
C6H5NO2

>  <MolWeight> (2,206)
123.1094

>  <Cat> (2,206)
S6249

>  <Name> (2,206)
Picolinic acid (PCL 016)

>  <Synonyms> (2,206)
N/A

>  <Target> (2,206)
Immunology & Inflamm

>  <Form> (2,206)
free base

>  <CAS> (2,206)
98-98-6

>  <URL> (2,206)
http://www.selleck.cn/products/picolinic-acid-pcl-016.html

$$$$

csChFnd80/03062013462D

 42 41  0  0  0  0  0  0  0  0999 V2000
   16.9741    5.4807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    4.7807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    5.4807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.7807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    5.4807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.7807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    4.7807    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    5.4807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    6.8807    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    4.7807    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    5.4807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    6.8807    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.0363    4.7807    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.2487    5.4807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4611    4.7807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6736    5.4807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6736    6.8807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4611    7.5807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2487    6.8807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8860    7.5807    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.4807    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.7807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    3.3807    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.4807    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.7807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.3807    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.4807    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.7807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.4807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.7807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.3807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.6807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.3807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6807    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.9040    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1165    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3247    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1165    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4978    0.0729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7102    0.7729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9184    0.0753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7102    2.1681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 14 19  2  0  0  0  0
 17 20  1  0  0  0  0
 13 14  1  0  0  0  0
  1  7  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 28 33  2  0  0  0  0
 31 34  1  0  0  0  0
 27 28  1  0  0  0  0
  6 21  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  2  0  0  0  0
M  END
>  <Mol_ID> (2,207)
5176

>  <Formula> (2,207)
C26H38Cl2N10O4

>  <MolWeight> (2,207)
625.55052

>  <Cat> (2,207)
S6288

>  <Name> (2,207)
Chlorhexidine diacetate

>  <Synonyms> (2,207)
Hibitane diacetate

>  <Target> (2,207)
Anti-infection

>  <Form> (2,207)
diacetate

>  <CAS> (2,207)
56-95-1

>  <URL> (2,207)
http://www.selleck.cn/products/chlorhexidine-diacetate.html

$$$$

csChFnd80/03062013462D

 38 43  0  0  0  0  0  0  0  0999 V2000
    4.6406    7.9258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    6.5258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    5.8258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    6.5258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    7.9258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    8.6258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3970    6.0932    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2199    7.2258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3970    8.3584    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    8.6258    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    7.9258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    8.4953    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.4549    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    6.2424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    6.5335    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2674    4.9109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2042    3.8705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5736    4.1616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0062    5.4931    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5103    3.1212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0777    1.7897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    0.7493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3839    1.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8165    2.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8798    3.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6199    7.2258    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3199    6.0134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6199    4.8010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7199    6.0134    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4199    4.8010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8199    4.8010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5199    3.5885    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.8199    2.3761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5199    1.1636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9199    1.1636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.6199    2.3761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9199    3.5885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3207    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  1 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 11  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 15  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 20  1  0  0  0  0
  8 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 32  1  0  0  0  0
 23 38  1  0  0  0  0
M  END
>  <Mol_ID> (2,208)
5224

>  <Formula> (2,208)
C25H23FN8O2S2

>  <MolWeight> (2,208)
550.6309232

>  <Cat> (2,208)
S7564

>  <Name> (2,208)
SAR125844

>  <Synonyms> (2,208)
N/A

>  <Target> (2,208)
c-Met

>  <Form> (2,208)
free base

>  <CAS> (2,208)
1116743-46-4

>  <URL> (2,208)
http://www.selleck.cn/products/sar125844.html

$$$$

csChFnd80/03062013462D

 55 61  0  0  0  0  0  0  0  0999 V2000
    2.7179    6.7731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4265    5.5601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8176    5.3646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8437    6.3338    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7251    7.7455    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5669    8.5197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2249    8.0865    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9375    8.4455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5697    9.9298    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2293   10.3682    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3982    9.2342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9983    9.2342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2429    4.0308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3071    2.9829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7468    1.6486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1162    1.3358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0457    2.3573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6123    3.7180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5352    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.3453    6.4741    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.0642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4917    4.5113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7920    3.1440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.3642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9375    9.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7231   10.5511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1479   10.5488    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3593    9.8494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5722   10.5497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7844    9.8499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9969   10.5499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2093    9.8500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.4217   10.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6341    9.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4217   11.9499    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8465   10.5500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.0589    9.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0676    8.4574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2850    7.7562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5008    8.4480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5062    9.8529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2958   10.5538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5470   10.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9820   12.0648    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.6108   11.9427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6884   12.9958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.9161   10.4952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.6820   13.2772    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   24.0965   13.2731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7974   14.4826    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.1140   15.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7048   15.7143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9968   14.5061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7965   12.0607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.8140   16.9124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  1  1  0  0  0  0
  5  8  1  6  0  0  0
  6  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  7  1  0  0  0  0
 11 12  1  0  0  0  0
  3 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 16 19  1  0  0  0  0
  1 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22  2  1  0  0  0  0
 22 23  1  0  0  0  0
 21 24  1  0  0  0  0
  8 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 37  1  0  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 42  1  0  0  0  0
 45 46  2  0  0  0  0
 43 47  2  0  0  0  0
 44 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 48  1  0  0  0  0
 49 54  2  0  0  0  0
 51 55  2  0  0  0  0
M  END
>  <Mol_ID> (2,209)
5225

>  <Formula> (2,209)
C38H37ClN8O7S

>  <MolWeight> (2,209)
785.26778

>  <Cat> (2,209)
S8296

>  <Name> (2,209)
dBET1

>  <Synonyms> (2,209)
N/A

>  <Target> (2,209)
Epigenetic Reader Do

>  <Form> (2,209)
free base

>  <CAS> (2,209)
1799711-21-9

>  <URL> (2,209)
http://www.selleck.cn/products/bet1.html

$$$$

csChFnd80/03062013462D

 35 39  0  0  0  0  0  0  0  0999 V2000
    7.3688    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3688    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5812    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7937    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7937    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5812    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0061    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2185    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2185    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0061    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1564    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9439    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7315    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9439    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1564    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1564    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0061    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2185    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4310    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6434    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6434    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4310    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2185    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8558    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5852    5.5923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    5.8834    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5157    4.6710    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4525    3.6306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2790    6.9238    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1463    4.9620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5700    8.2932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9157    7.0958    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8157    3.4585    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.0668    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  1 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
  2 15  1  0  0  0  0
 15 16  1  0  0  0  0
 10 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 18  1  0  0  0  0
 20 24  1  0  0  0  0
 13 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 13  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 27  1  0  0  0  0
 29 32  1  0  0  0  0
 26 33  1  6  0  0  0
 27 34  1  6  0  0  0
 24 35  3  0  0  0  0
M  END
>  <Mol_ID> (2,210)
5226

>  <Formula> (2,210)
C25H26N6O2

>  <MolWeight> (2,210)
442.51294

>  <Cat> (2,210)
S8584

>  <Name> (2,210)
Theliatinib (HMPL-309)

>  <Synonyms> (2,210)
N/A

>  <Target> (2,210)
EGFR

>  <Form> (2,210)
free base

>  <CAS> (2,210)
1353644-70-8

>  <URL> (2,210)
http://www.selleck.cn/products/theliatinib-hmpl-309.html

$$$$

csChFnd80/03062013462D

 34 37  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
 15 17  1  0  0  0  0
 14 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 19  2  0  0  0  0
 20 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 21  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
  7 31  1  0  0  0  0
  7 32  1  0  0  0  0
  7 33  1  0  0  0  0
 33 34  3  0  0  0  0
M  END
>  <Mol_ID> (2,211)
5227

>  <Formula> (2,211)
C27H25N5O2

>  <MolWeight> (2,211)
451.5197

>  <Cat> (2,211)
S8755

>  <Name> (2,211)
AZ304

>  <Synonyms> (2,211)
N/A

>  <Target> (2,211)
Raf

>  <Form> (2,211)
free base

>  <CAS> (2,211)
942507-42-8

>  <URL> (2,211)
http://www.selleck.cn/products/az304.html

$$$$

csChFnd80/03062013462D

 33 37  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2434    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0663    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2434    4.6326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6760    5.9641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4663    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.1663    2.2876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5663    2.2876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2663    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5663    4.7124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.1663    4.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4663    5.9249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6663    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  4  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14  9  1  0  0  0  0
  8 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
 17 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 18  1  0  0  0  0
 24 25  2  0  0  0  0
 26 23  1  6  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 26  1  0  0  0  0
 31 32  2  0  0  0  0
 29 33  2  0  0  0  0
M  END
>  <Mol_ID> (2,212)
5228

>  <Formula> (2,212)
C25H27N3O5

>  <MolWeight> (2,212)
449.49898

>  <Cat> (2,212)
S8760

>  <Name> (2,212)
Iberdomide(CC220)

>  <Synonyms> (2,212)
N/A

>  <Target> (2,212)
Immunology & Inflamm

>  <Form> (2,212)
free base

>  <CAS> (2,212)
1323403-33-3

>  <URL> (2,212)
http://www.selleck.cn/products/iberdomide.html

$$$$

csChFnd80/03062013462D

 59 65  0  0  0  0  0  0  0  0999 V2000
    2.7179    6.7732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4265    5.5602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8177    5.3647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8438    6.3339    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7252    7.7456    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5669    8.5198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2249    8.0866    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9376    8.4456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5697    9.9300    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2294   10.3684    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3983    9.2343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9983    9.2343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2429    4.0308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3072    2.9829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7468    1.6486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1162    1.3358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0458    2.3573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6124    3.7180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5352    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.3453    6.4741    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.0643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4917    4.5114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7920    3.1440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.3643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9376    9.8501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7232   10.5513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1480   10.5490    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3594    9.8495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5724   10.5498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7845    9.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9971   10.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1118    9.7769    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.3243   10.4769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5367    9.7769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3243   11.8769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.7491   10.4769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.9615    9.7769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9702    8.3843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1876    7.6832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4034    8.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4088    9.7798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1984   10.4808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4497   10.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8847   11.9918    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.5134   11.8697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5910   12.9228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.8188   10.4222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.5847   13.2042    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   28.9992   13.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.7000   14.4096    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.0167   15.6271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6074   15.6413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8994   14.4331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.6991   11.9877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.7167   16.8395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2095    9.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4219   10.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6343    9.8500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8468   10.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  1  1  0  0  0  0
  5  8  1  6  0  0  0
  6  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11  7  1  0  0  0  0
 11 12  1  0  0  0  0
  3 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
 16 19  1  0  0  0  0
  1 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22  2  1  0  0  0  0
 22 23  1  0  0  0  0
 21 24  1  0  0  0  0
  8 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 37  1  0  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 42  1  0  0  0  0
 45 46  2  0  0  0  0
 43 47  2  0  0  0  0
 44 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 48  1  0  0  0  0
 49 54  2  0  0  0  0
 51 55  2  0  0  0  0
 31 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 32  1  0  0  0  0
M  END
>  <Mol_ID> (2,213)
5229

>  <Formula> (2,213)
C42H45ClN8O7S

>  <MolWeight> (2,213)
841.3741

>  <Cat> (2,213)
S8762

>  <Name> (2,213)
dBET6

>  <Synonyms> (2,213)
N/A

>  <Target> (2,213)
Epigenetic Reader Do

>  <Form> (2,213)
free base

>  <CAS> (2,213)
1950634-92-0

>  <URL> (2,213)
http://www.selleck.cn/products/dbet6.html

$$$$

csChFnd80/03062013462D

 37 41  0  0  0  0  0  0  0  0999 V2000
    0.3623    3.9832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9900    1.6409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3423    2.0032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7046    3.3556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7146    4.3455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3289    1.0166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6766    1.3777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6632    0.3911    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0377    2.7255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9901    0.8226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1229    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2554    0.8231    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8225    2.1543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4225    2.1543    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.6424    3.2835    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0300    3.1379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5998    1.8591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9922    1.7130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8149    2.8458    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.2452    4.1247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8528    4.2707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2026    2.7003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9026    1.4878    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.2719    1.7796    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.4126    3.1813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1390    3.7412    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   18.6210    3.8789    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.8274    3.1824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0367    3.8806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8274    1.7882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.2446    3.1832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2446    1.7844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4576    1.0841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6704    1.7843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6704    3.1845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4578    3.8845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 11  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 17  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 23  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 32  1  0  0  0  0
M  END
>  <Mol_ID> (2,214)
5231

>  <Formula> (2,214)
C25H26N8O2S2

>  <MolWeight> (2,214)
534.65634

>  <Cat> (2,214)
S8778

>  <Name> (2,214)
UPGL00004

>  <Synonyms> (2,214)
N/A

>  <Target> (2,214)
Glutaminase

>  <Form> (2,214)
free base

>  <CAS> (2,214)
1890169-95-5

>  <URL> (2,214)
http://www.selleck.cn/products/upgl00004.html

$$$$

csChFnd80/03062013462D

 35 38  0  0  0  0  0  0  0  0999 V2000
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.1204    2.8077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4898    2.5166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1898    3.7290    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.2531    4.7694    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.0593    1.2376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2364    0.1050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4516    1.0913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  6 16  1  0  0  0  0
 10 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 18  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 28  1  0  0  0  0
 30 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
M  END
>  <Mol_ID> (2,215)
5232

>  <Formula> (2,215)
C24H26FN7O3

>  <MolWeight> (2,215)
479.5067432

>  <Cat> (2,215)
S8780

>  <Name> (2,215)
AZD3229

>  <Synonyms> (2,215)
N/A

>  <Target> (2,215)
c-Kit

>  <Form> (2,215)
free base

>  <CAS> (2,215)
2248003-60-1

>  <URL> (2,215)
http://www.selleck.cn/products/azd3229.html

$$$$

csChFnd80/03062013462D

 29 32  0  0  0  0  0  0  0  0999 V2000
    1.2124    9.9436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.5436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.8436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.5436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.9436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   10.6436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.6436    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   10.6436    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.4436    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2922    5.6207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7249    4.2892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1249    4.2892    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5575    5.6207    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8890    6.0533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9294    5.1165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1801    7.4227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6383    3.7471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6787    2.8103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0102    3.2430    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3013    4.6124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2609    5.5492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0506    2.3062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7595    0.9368    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7999    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1314    0.4326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4225    1.8020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3821    2.7388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7539    2.2347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0854    2.6673    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  5  8  1  0  0  0  0
  9  3  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13  9  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 15  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 22  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  3  0  0  0  0
M  END
>  <Mol_ID> (2,216)
5233

>  <Formula> (2,216)
C20H18F2N6O

>  <MolWeight> (2,216)
396.3933264

>  <Cat> (2,216)
S8787

>  <Name> (2,216)
GSK'547

>  <Synonyms> (2,216)
N/A

>  <Target> (2,216)
TNF-alpha

>  <Form> (2,216)
free base

>  <CAS> (2,216)
2226735-55-1

>  <URL> (2,216)
http://www.selleck.cn/products/gsk547.html

$$$$

csChFnd80/03062013462D

 24 26  0  0  0  0  0  0  0  0999 V2000
    2.4515    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4515    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6640    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8764    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8764    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6640    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0888    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3013    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3013    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0888    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2391    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5137    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7261    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9386    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1510    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9386    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3634    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5759    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5759    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3634    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1510    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0266    2.1000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2391    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7483    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  2 11  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 15  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
M  END
>  <Mol_ID> (2,217)
5234

>  <Formula> (2,217)
C18H11F3N2O

>  <MolWeight> (2,217)
328.2879496

>  <Cat> (2,217)
S8807

>  <Name> (2,217)
PFK158

>  <Synonyms> (2,217)
N/A

>  <Target> (2,217)
Autophagy

>  <Form> (2,217)
free base

>  <CAS> (2,217)
1462249-75-7

>  <URL> (2,217)
http://www.selleck.cn/products/pfk158.html

$$$$

csChFnd80/03062013462D

 38 41  0  0  0  0  0  0  0  0999 V2000
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6061    2.1093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6061    0.7094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8238    0.0001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.0416    0.7094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0416    2.1093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2540    0.0094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4664    0.7094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4664    2.1093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2540    2.8093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6746    0.0118    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
 10 11  1  0  0  0  0
  2 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 28  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 33  1  0  0  0  0
 35 38  1  0  0  0  0
M  END
>  <Mol_ID> (2,218)
5235

>  <Formula> (2,218)
C31H39Cl2N5

>  <MolWeight> (2,218)
552.58086

>  <Cat> (2,218)
S8808

>  <Name> (2,218)
DC661

>  <Synonyms> (2,218)
N/A

>  <Target> (2,218)
Autophagy

>  <Form> (2,218)
free base

>  <CAS> (2,218)
1872387-43-3

>  <URL> (2,218)
http://www.selleck.cn/products/dc661.html

$$$$

csChFnd80/03062013462D

 37 41  0  0  0  0  0  0  0  0999 V2000
    0.0000   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   12.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   10.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2085    7.0077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5779    6.7166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2779    7.9290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3411    8.9694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1474    5.4376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3245    4.3050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8939    3.0260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2862    2.8797    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1091    4.0123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5397    5.2913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   13.3000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   13.3000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   14.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  3  7  1  0  0  0  0
  6  8  1  0  0  0  0
  4  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14  7  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
  9 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 23  2  0  0  0  0
 26 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 29  1  0  0  0  0
  8 35  1  0  0  0  0
  8 36  1  0  0  0  0
  8 37  1  0  0  0  0
M  END
>  <Mol_ID> (2,219)
5236

>  <Formula> (2,219)
C27H24F3N5O2

>  <MolWeight> (2,219)
507.5069696

>  <Cat> (2,219)
S8810

>  <Name> (2,219)
SPHINX31

>  <Synonyms> (2,219)
N/A

>  <Target> (2,219)
Serine/threonin kina

>  <Form> (2,219)
free base

>  <CAS> (2,219)
1818389-84-2

>  <URL> (2,219)
http://www.selleck.cn/products/sphinx31.html

$$$$

csChFnd80/03062013462D

 10  8  0  0  0  0  0  0  0  0999 V2000
    2.4249    1.6021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.0021    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.7021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0021    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.1020    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    3.7021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    3.0021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    3.7021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8496    1.6021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2065    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
M  END
>  <Mol_ID> (2,220)
5239

>  <Formula> (2,220)
C4H11N3O3

>  <MolWeight> (2,220)
149.14844

>  <Cat> (2,220)
S6023

>  <Name> (2,220)
Creatine monohydrate

>  <Synonyms> (2,220)
Methylguanidoacetic acid monohydrate

>  <Target> (2,220)
Others

>  <Form> (2,220)
monohydrate

>  <CAS> (2,220)
6020-87-7

>  <URL> (2,220)
http://www.selleck.cn/products/creatine-monohydrate.html

$$$$

csChFnd80/03062013462D

 27 30  0  0  0  0  0  0  0  0999 V2000
    2.4165    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    2.7927    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    7.2662    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4786    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2662    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    4.8927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9035    6.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6911    6.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2350    4.4601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0579    5.5927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2350    6.7253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    0.6976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0179    1.0772    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 12  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 17  1  0  0  0  0
  2 22  1  0  0  0  0
 22 23  1  0  0  0  0
  3 24  1  0  0  0  0
 24 25  1  0  0  0  0
  8 26  1  0  0  0  0
M  END
>  <Mol_ID> (2,221)
5279

>  <Formula> (2,221)
C21H19ClNO4+

>  <MolWeight> (2,221)
384.83286

>  <Cat> (2,221)
S1292

>  <Name> (2,221)
Chelerythrine Chloride

>  <Synonyms> (2,221)
N/A

>  <Target> (2,221)
PKC

>  <Form> (2,221)
Chloride

>  <CAS> (2,221)
3895-92-9

>  <URL> (2,221)
http://www.selleck.cn/products/Chelerythrine-chloride.html

$$$$

csChFnd80/03062013462D

 22 22  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    0.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4333    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167    2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6458    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    2.1073    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0706    2.8073    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2831    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    2.8073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    2.1073    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9204    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3452    2.8073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2831    0.7073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1328    0.7073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8582    0.7073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0706    4.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7079    0.7073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9204    0.0073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4955    0.0073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 10 16  2  0  0  0  0
 14 17  1  0  0  0  0
  8 18  1  6  0  0  0
  9 19  1  6  0  0  0
 12 20  1  1  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
M  END
>  <Mol_ID> (2,222)
5281

>  <Formula> (2,222)
C16H24N2O4

>  <MolWeight> (2,222)
308.37276

>  <Cat> (2,222)
S1591

>  <Name> (2,222)
Bestatin

>  <Synonyms> (2,222)
Ubenimex

>  <Target> (2,222)
Immunology & Inflamm

>  <Form> (2,222)
Free Base

>  <CAS> (2,222)
58970-76-6

>  <URL> (2,222)
http://www.selleck.cn/products/Ubenimex(Bestatin).html

$$$$

csChFnd80/03062013462D

 16 16  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4660    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8825    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2578    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3496    0.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7496    0.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 10 14  2  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
M  END
>  <Mol_ID> (2,223)
5284

>  <Formula> (2,223)
C12H15ClO3

>  <MolWeight> (2,223)
242.6987

>  <Cat> (2,223)
S1820

>  <Name> (2,223)
Clofibrate

>  <Synonyms> (2,223)
N/A

>  <Target> (2,223)
Others

>  <Form> (2,223)
Free Base

>  <CAS> (2,223)
637-07-0

>  <URL> (2,223)
http://www.selleck.cn/products/Clofibrate(Atromid-S).html

$$$$

csChFnd80/03062013462D

 38 41  0  0  0  0  0  0  0  0999 V2000
    8.4871    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6114    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  1  5  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  6 11  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 13 18  2  0  0  0  0
 12 13  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 19 24  1  0  0  0  0
 25 26  1  0  0  0  0
 22 25  1  0  0  0  0
 16 19  1  0  0  0  0
 10 12  1  0  0  0  0
  1  8  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 27 32  2  0  0  0  0
 33 34  1  0  0  0  0
 31 33  1  0  0  0  0
 35 36  1  0  0  0  0
 29 35  1  0  0  0  0
 32 37  1  0  0  0  0
 28 38  1  0  0  0  0
  4 27  1  0  0  0  0
M  END
>  <Mol_ID> (2,224)
5286

>  <Formula> (2,224)
C26H31Cl2N7O3

>  <MolWeight> (2,224)
560.47544

>  <Cat> (2,224)
S2183

>  <Name> (2,224)
BGJ398 (NVP-BGJ398|Infigratinib)

>  <Synonyms> (2,224)
N/A

>  <Target> (2,224)
FGFR

>  <Form> (2,224)
Free Base

>  <CAS> (2,224)
872511-34-7

>  <URL> (2,224)
http://www.selleck.cn/products/bgj398-nvp-bgj398.html

$$$$

csChFnd80/03062013462D

 39 43  0  0  0  0  0  0  0  0999 V2000
    6.1103    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1103    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3228    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5352    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5352    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3228    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8979    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7477    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9601    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7516    5.5923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3822    5.8834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6822    4.6710    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6189    3.6306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6884    6.6327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2557    7.9642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8863    8.2553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9495    7.2149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2898    4.5246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9601    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1725    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3850    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3850    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1725    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7477    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7370    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5974    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5974    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3850    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8098    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0223    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5974    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.8098    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5974    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0223    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2347    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.4471    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2347    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.0690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1735    3.6798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  7  2  0  0  0  0
 10 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 11  1  0  0  0  0
 12 18  1  0  0  0  0
  9 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23  9  1  0  0  0  0
 19 24  1  0  0  0  0
 24 25  1  0  0  0  0
 22 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  2  0  0  0  0
 21 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 18 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 18  1  0  0  0  0
M  END
>  <Mol_ID> (2,225)
5288

>  <Formula> (2,225)
C30H35N7O2

>  <MolWeight> (2,225)
525.6446

>  <Cat> (2,225)
S8817

>  <Name> (2,225)
HS-10296

>  <Synonyms> (2,225)
N/A

>  <Target> (2,225)
EGFR

>  <Form> (2,225)
Free Base

>  <CAS> (2,225)
1899921-05-1

>  <URL> (2,225)
http://www.selleck.cn/products/hs-10296.html

$$$$

csChFnd80/03062013462D

 22 24  0  0  0  0  0  0  0  0999 V2000
    3.6096    4.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5630    2.9466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7695    2.2468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9757    2.9574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9713    4.3780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7152    4.9708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5171    5.0884    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2405    4.5161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1260    3.1174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2863    2.3232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9862    6.4310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3732    6.3621    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2068    7.5888    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7695    0.8511    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    7.1845    2.2596    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    7.1801    5.0759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8212    8.8714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0098   10.0331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5979    9.9140    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.6420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7943    7.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6465    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  2  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12  6  1  0  0  0  0
 11 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5 16  1  0  0  0  0
 13 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 13  1  0  0  0  0
M  END
>  <Mol_ID> (2,226)
5292

>  <Formula> (2,226)
C15H19Br2ClN4

>  <MolWeight> (2,226)
450.59916

>  <Cat> (2,226)
S8840

>  <Name> (2,226)
SEL120(SEL120-34,SEL120-34A)

>  <Synonyms> (2,226)
N/A

>  <Target> (2,226)
CDK

>  <Form> (2,226)
Free Base

>  <CAS> (2,226)
1609522-33-9

>  <URL> (2,226)
http://www.selleck.cn/products/sel120.html

$$$$

csChFnd80/03062013462D

 43 46  0  0  0  0  0  0  0  0999 V2000
    0.0000    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.7000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    9.8000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   10.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244   10.5000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0793    2.1365    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
  8 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
 13 15  1  0  0  0  0
 12 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 20  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 25  1  0  0  0  0
 15 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 15  1  0  0  0  0
 35 36  1  0  0  0  0
 33 37  1  0  0  0  0
 22 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
M  END
>  <Mol_ID> (2,227)
5293

>  <Formula> (2,227)
C33H31Cl2N3O5

>  <MolWeight> (2,227)
620.52234

>  <Cat> (2,227)
S8846

>  <Name> (2,227)
compound 3i (666-15)

>  <Synonyms> (2,227)
N/A

>  <Target> (2,227)
Epigenetic Reader Do

>  <Form> (2,227)
Free Base

>  <CAS> (2,227)
1433286-70-4

>  <URL> (2,227)
http://www.selleck.cn/products/compound-3i.html

$$$$

csChFnd80/03062013462D

 78 86  0  0  0  0  0  0  0  0999 V2000
    8.5180    7.7101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5180    6.3101    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7264    5.6170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7264    8.4170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9346    7.7101    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9287    6.3101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1313    5.6087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3477    6.2997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1432    8.4087    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3538    7.6916    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3826   10.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1523    9.8119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5929    9.7832    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5700    8.3744    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.0044    8.3347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8179   10.4715    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.0294    9.7377    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.2639   10.4158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2975   11.8308    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.8410   11.8840    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9221    9.1100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1311    7.0101    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3402    9.0958    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5562    6.9746    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5844   11.1886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8077    9.0746    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.0168   11.1391    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4683   13.2462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5096   12.5313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7224   11.8318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9346   12.5323    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   23.1470   11.8330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9339   13.9323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6571   13.1895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0083   13.5560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3591   12.5335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.5720   11.8340    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   25.5616   10.4303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.7673    9.7311    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   27.9835   10.4255    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   27.9862   11.8272    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   26.7727   12.5341    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   29.2007   12.5234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.7627    8.3311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5479    7.6352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.7725   13.9341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.1936    9.7216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3067    5.6082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0934    6.3065    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8807    5.6114    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6721    6.3059    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6654    7.7065    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8777    8.4098    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0969    7.7126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4620    5.6017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8733    9.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4546    8.4094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8798    4.2117    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4579    9.8094    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5972   10.6242    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1677   11.9567    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7677   11.9599    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3321   10.6295    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9927   13.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4251   14.3706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   10.1991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9472   13.0943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4671    4.2019    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6872    3.5045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6956    2.1108    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4888    1.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2708    2.0936    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2598    3.4980    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4988    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9130    1.4194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0432    4.1906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0632    1.3854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0836   10.5136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  1  0  0  0  0
  2 48  1  1  0  0  0
  2  3  1  0  0  0  0
  3  6  1  0  0  0  0
  5  4  1  0  0  0  0
  5 21  1  1  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8 10  1  0  0  0  0
  9 10  1  0  0  0  0
  9 22  1  6  0  0  0
  9 12  1  0  0  0  0
 10 23  1  1  0  0  0
 10 14  1  0  0  0  0
 13 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 25  1  1  0  0  0
 13 14  1  0  0  0  0
 13 16  1  0  0  0  0
 14 24  1  6  0  0  0
 14 15  1  0  0  0  0
 15 17  1  0  0  0  0
 16 20  1  0  0  0  0
 16 26  1  6  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 27  1  6  0  0  0
 18 19  1  0  0  0  0
 20 19  1  0  0  0  0
 19 29  1  6  0  0  0
 19 34  1  0  0  0  0
 20 28  1  6  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  1  0  0  0
 32 36  1  0  0  0  0
 34 35  1  0  0  0  0
 37 36  1  1  0  0  0
 37 38  1  0  0  0  0
 37 42  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 44  1  1  0  0  0
 40 41  1  0  0  0  0
 40 47  1  6  0  0  0
 41 42  1  0  0  0  0
 41 43  1  1  0  0  0
 42 46  1  6  0  0  0
 44 45  1  0  0  0  0
 49 48  1  6  0  0  0
 49 50  1  0  0  0  0
 49 54  1  0  0  0  0
 50 51  1  0  0  0  0
 50 58  1  1  0  0  0
 51 52  1  0  0  0  0
 51 55  1  6  0  0  0
 52 53  1  0  0  0  0
 52 57  1  1  0  0  0
 53 54  1  0  0  0  0
 53 56  1  6  0  0  0
 68 55  1  6  0  0  0
 59 57  1  1  0  0  0
 59 60  1  0  0  0  0
 63 59  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
 61 64  1  6  0  0  0
 62 63  1  0  0  0  0
 62 67  1  1  0  0  0
 63 66  1  6  0  0  0
 64 65  1  0  0  0  0
 68 69  1  0  0  0  0
 68 73  1  0  0  0  0
 69 70  1  0  0  0  0
 70 71  1  0  0  0  0
 70 75  1  1  0  0  0
 71 72  1  0  0  0  0
 71 74  1  6  0  0  0
 72 73  1  0  0  0  0
 72 77  1  1  0  0  0
 73 76  1  1  0  0  0
 56 78  1  0  0  0  0
M  END
>  <Mol_ID> (2,228)
5295

>  <Formula> (2,228)
C51H84O22

>  <MolWeight> (2,228)
1049.19946

>  <Cat> (2,228)
S9515

>  <Name> (2,228)
Polyphyllin VII

>  <Synonyms> (2,228)
Y-0166

>  <Target> (2,228)
Others

>  <Form> (2,228)
Free Base

>  <CAS> (2,228)
76296-75-8

>  <URL> (2,228)
http://www.selleck.cn/products/polyphyllin-vii.html

$$$$

csChFnd80/03062013462D

 32 36  0  0  0  0  0  0  0  0999 V2000
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4871    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0310    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8539    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0310    4.6326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3933    5.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7933    5.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4933    7.1974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7933    8.4098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3933    8.4098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6933    7.1974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
  2 15  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 11 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 12  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 21  1  0  0  0  0
 16 27  2  0  0  0  0
  5 28  1  1  0  0  0
 11 29  1  6  0  0  0
 12 30  1  1  0  0  0
  9 31  1  1  0  0  0
 10 32  1  6  0  0  0
M  END
>  <Mol_ID> (2,229)
5298

>  <Formula> (2,229)
C26H33NO2

>  <MolWeight> (2,229)
391.54572

>  <Cat> (2,229)
S2246

>  <Name> (2,229)
Abiraterone Acetate

>  <Synonyms> (2,229)
CB7630

>  <Target> (2,229)
P450 (e.g. CYP17)

>  <Form> (2,229)
Acetate

>  <CAS> (2,229)
154229-18-2

>  <URL> (2,229)
http://www.selleck.cn/products/Abiraterone-Acetate-CB7630.html

$$$$

csChFnd80/03062013462D

 23 27  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.9608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.8608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.5608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.9608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.6608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7563    1.1282    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    2.2608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7563    3.3934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9716    2.4071    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.5410    3.6861    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7181    4.8187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3258    4.6724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7945    1.2745    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1868    1.4209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7562    2.6998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9333    3.8325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0097    0.2882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4020    0.4346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9715    1.7135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1486    2.8462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2270    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5008    5.1070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  5  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  9  1  0  0  0  0
 10 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 11  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 16  1  0  0  0  0
 14 22  1  0  0  0  0
 17 23  2  0  0  0  0
M  END
>  <Mol_ID> (2,230)
5299

>  <Formula> (2,230)
C19H17N3O

>  <MolWeight> (2,230)
303.35778

>  <Cat> (2,230)
S2382

>  <Name> (2,230)
Evodiamine

>  <Synonyms> (2,230)
Isoevodiamine

>  <Target> (2,230)
NF-¦ÊB

>  <Form> (2,230)
Free Base

>  <CAS> (2,230)
518-17-2

>  <URL> (2,230)
http://www.selleck.cn/products/Evodiamine(Isoevodiamine).html

$$$$

csChFnd80/03062013462D

 46 52  0  0  0  0  0  0  0  0999 V2000
    1.2124   10.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   10.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   11.1976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.9976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.2976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.9976    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4249   12.5927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   13.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455   11.1951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455   12.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1978    2.4377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5501    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7626    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9750    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9750    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7626    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5501    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1832    4.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5562   10.5705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5562    9.1705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7686    8.4705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9811    9.1705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9811   10.5705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7686   11.2705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1935    8.4705    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.4059    9.1705    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4059   10.5705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1935   11.2705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6142    8.4729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3480   11.2681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3480   12.6681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7061    8.6309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  3  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
  5 13  1  0  0  0  0
 13 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  6  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
 20 23  1  0  0  0  0
 23 24  1  0  0  0  0
 21 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 26  1  0  0  0  0
 29 32  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 33  1  0  0  0  0
 36 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 37  1  0  0  0  0
 39 32  1  1  0  0  0
 40 43  1  0  0  0  0
 33 44  1  0  0  0  0
 44 45  1  0  0  0  0
 46 34  1  0  0  0  0
 46  4  1  0  0  0  0
M  END
>  <Mol_ID> (2,231)
5301

>  <Formula> (2,231)
C38H42N2O6

>  <MolWeight> (2,231)
622.74988

>  <Cat> (2,231)
S2403

>  <Name> (2,231)
Tetrandrine

>  <Synonyms> (2,231)
Fanchinine

>  <Target> (2,231)
Calcium Channel

>  <Form> (2,231)
Free Base

>  <CAS> (2,231)
518-34-3

>  <URL> (2,231)
http://www.selleck.cn/products/Tetrandrine-Fanchinine.html

$$$$

csChFnd80/03062013462D

 26 29  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    2.1000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8455    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2704    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2704    4.2000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0580    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    2.3674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6019    4.6326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0580    3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8455    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2704    1.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0330    5.9595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9542    4.9950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3056    5.3547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
  2 18  2  0  0  0  0
  5 19  1  1  0  0  0
  9 20  1  1  0  0  0
 12 21  1  1  0  0  0
 10 22  1  6  0  0  0
 11 23  1  6  0  0  0
 17 24  1  0  0  0  0
 17 25  1  6  0  0  0
 25 26  3  0  0  0  0
M  END
>  <Mol_ID> (2,232)
5302

>  <Formula> (2,232)
C21H28O2

>  <MolWeight> (2,232)
312.44582

>  <Cat> (2,232)
S2611

>  <Name> (2,232)
Ethisterone

>  <Synonyms> (2,232)
N/A

>  <Target> (2,232)
Estrogen/progestogen

>  <Form> (2,232)
Free Base

>  <CAS> (2,232)
434-03-7

>  <URL> (2,232)
http://www.selleck.cn/products/ethisterone.html

$$$$

csChFnd80/03062013462D

 37 42  0  0  0  0  0  0  0  0999 V2000
    5.6055    6.0273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6055    4.6273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8179    3.9273    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0304    4.6273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0304    6.0273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8179    6.7273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2428    3.9273    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4552    4.6273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4552    6.0273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2428    6.7273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5339    2.5579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9262    2.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4956    3.6906    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.7110    1.4253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2804    0.1463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6727    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4956    1.1326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2428    8.1225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6634    6.7249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8717    6.0273    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6634    8.1200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0799    6.7249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2881    6.0273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2881    4.6273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5006    3.9273    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.7130    4.6273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7130    6.0273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5006    6.7273    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.9212    3.9298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3973    3.9298    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2405    4.7184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9027    4.3058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3912    3.0025    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0912    1.7901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4756    1.5814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5019    2.5337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13  8  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 10 18  2  0  0  0  0
  9 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 23  1  0  0  0  0
 26 29  1  0  0  0  0
  2 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 30  1  0  0  0  0
 33 37  1  0  0  0  0
M  END
>  <Mol_ID> (2,233)
5303

>  <Formula> (2,233)
C27H27N7O2S

>  <MolWeight> (2,233)
513.61398

>  <Cat> (2,233)
S2684

>  <Name> (2,233)
CX-5461

>  <Synonyms> (2,233)
N/A

>  <Target> (2,233)
DNA/RNA Synthesis

>  <Form> (2,233)
Free Base

>  <CAS> (2,233)
1138549-36-6

>  <URL> (2,233)
http://www.selleck.cn/products/cx-5461.html

$$$$

csChFnd80/03062013462D

 31 35  0  0  0  0  0  0  0  0999 V2000
    3.4240    4.4234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240    3.0234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6364    2.3234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8488    3.0234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8488    4.4234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6364    5.1234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0613    2.3234    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2737    3.0234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2737    4.4234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0613    5.1234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3141    5.3602    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7447    6.6392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3524    6.4928    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4423    7.8474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4188    7.5296    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0542    7.2396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8499    8.8565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2194    9.1476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6520   10.4790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7152   11.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3458   11.2284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9132    9.8969    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    5.1210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    6.5161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    2.3259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    2.8953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.8549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    0.6425    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694    0.9335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1062    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6467    4.2599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 10  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  6  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
  1 23  1  0  0  0  0
 23 24  1  0  0  0  0
  2 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 25  1  0  0  0  0
 29 30  1  0  0  0  0
 26 31  1  0  0  0  0
M  END
>  <Mol_ID> (2,234)
5304

>  <Formula> (2,234)
C23H21N5O3

>  <MolWeight> (2,234)
415.44454

>  <Cat> (2,234)
S2780

>  <Name> (2,234)
I-BET151 (GSK1210151A)

>  <Synonyms> (2,234)
N/A

>  <Target> (2,234)
Epigenetic Reader Do

>  <Form> (2,234)
Free Base

>  <CAS> (2,234)
1300031-49-5

>  <URL> (2,234)
http://www.selleck.cn/products/i-bet151-gsk1210151a.html

$$$$

csChFnd80/03062013462D

 29 31  0  0  0  0  0  0  0  0999 V2000
   15.4000    7.2746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8000    7.2747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5001    6.0622    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.8001    4.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4002    4.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7001    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7002    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3002    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6002    2.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3002    1.2125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2002    2.4248    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5002    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1002    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4002    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0002    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3002    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    2.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    3.6373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    1.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    4.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    6.0621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    4.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    6.0621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    6.0621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    3.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  6  1  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  7  1  0  0  0  0
  5  6  2  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 22  1  0  0  0  0
 20 21  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 29 24  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
M  END
>  <Mol_ID> (2,235)
5305

>  <Formula> (2,235)
C24H29N3O2

>  <MolWeight> (2,235)
391.50596

>  <Cat> (2,235)
S2799

>  <Name> (2,235)
Daporinad (FK866, APO866)

>  <Synonyms> (2,235)
N/A

>  <Target> (2,235)
Transferase

>  <Form> (2,235)
Free Base

>  <CAS> (2,235)
658084-64-1

>  <URL> (2,235)
http://www.selleck.cn/products/apo866-fk866.html

$$$$

csChFnd80/03062013462D

 21 22  0  0  0  0  0  0  0  0999 V2000
    1.2082    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6331    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4207    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7976    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    2.7976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    4.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0496    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6869    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2620    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4744    0.7049    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.8951    4.8976    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   10.8951    6.2976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1075    4.1976    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 12  1  0  0  0  0
 13 18  1  0  0  0  0
 15 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
M  END
>  <Mol_ID> (2,236)
5306

>  <Formula> (2,236)
C13H8Cl2N2O4

>  <MolWeight> (2,236)
327.11962

>  <Cat> (2,236)
S3030

>  <Name> (2,236)
Niclosamide

>  <Synonyms> (2,236)
Niclocide

>  <Target> (2,236)
STAT

>  <Form> (2,236)
Free Base

>  <CAS> (2,236)
50-65-7

>  <URL> (2,236)
http://www.selleck.cn/products/niclosamide-niclocide.html

$$$$

csChFnd80/03062013462D

 22 23  0  0  0  0  0  0  0  0999 V2000
    6.0621    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.9002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8498    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0621    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    2.1000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.9125    0.8877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5125    3.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    2.8000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9118    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9118    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6994    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2125    4.9000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  2  7  2  0  0  0  0
  1  8  2  0  0  0  0
  1  9  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
  4 10  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 14 19  1  0  0  0  0
 19 20  1  6  0  0  0
 15 21  1  6  0  0  0
  9 14  1  0  0  0  0
  5 22  1  0  0  0  0
M  END
>  <Mol_ID> (2,237)
5309

>  <Formula> (2,237)
C14H20ClN3O3S

>  <MolWeight> (2,237)
345.8449

>  <Cat> (2,237)
S4316

>  <Name> (2,237)
Clopamide

>  <Synonyms> (2,237)
N/A

>  <Target> (2,237)
Others

>  <Form> (2,237)
Free Base

>  <CAS> (2,237)
636-54-4

>  <URL> (2,237)
http://www.selleck.cn/products/clopamide.html

$$$$

csChFnd80/03062013462D

 32 35  0  0  0  0  0  0  0  0999 V2000
    1.2082    3.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4208    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6332    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6332    3.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4208    4.1952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8414    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0497    2.0951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2580    1.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4662    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4208    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1928    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.2580    0.0024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6786    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8911    2.0951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8911    3.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6786    4.1952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4662    3.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2580    4.1928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6786    5.5904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8910    6.2904    0.0000 Na  0  0  0  0  0  0  0  0  0  0  0  0
   12.1036    1.3951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3160    2.0951    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.3160    3.4952    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1036    4.1952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1036    5.5904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5285    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7409    2.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7409    3.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5285    4.1952    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5285    5.5904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3160    0.6951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  3 11  1  0  0  0  0
  1 12  1  0  0  0  0
  9 13  2  0  0  0  0
 10 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 10  1  0  0  0  0
 18 19  2  0  0  0  0
 17 20  1  0  0  0  0
 15 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 16  1  0  0  0  0
 25 26  2  0  0  0  0
 23 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 24  1  0  0  0  0
 30 31  1  6  0  0  0
 23 32  1  6  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (2,238)
5310

>  <Formula> (2,238)
C20H18F2N3NaO5

>  <MolWeight> (2,238)
441.3605964

>  <Cat> (2,238)
S4642

>  <Name> (2,238)
Dolutegravir Sodium

>  <Synonyms> (2,238)
GSK-1349572A

>  <Target> (2,238)
Integrase

>  <Form> (2,238)
Sodium

>  <CAS> (2,238)
1051375-19-9

>  <URL> (2,238)
http://www.selleck.cn/products/dolutegravir-sodium.html

$$$$

csChFnd80/03062013462D

 14 15  0  0  0  0  0  0  0  0999 V2000
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1287    3.6306    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    4.6710    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.3655    5.8834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9961    5.5923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9349    7.1624    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  9  2  0  0  0  0
 12 14  2  0  0  0  0
M  END
>  <Mol_ID> (2,239)
5314

>  <Formula> (2,239)
C10H8OS3

>  <MolWeight> (2,239)
240.36492

>  <Cat> (2,239)
S4744

>  <Name> (2,239)
Anethole trithione

>  <Synonyms> (2,239)
N/A

>  <Target> (2,239)
Others

>  <Form> (2,239)
Free Base

>  <CAS> (2,239)
532-11-6

>  <URL> (2,239)
http://www.selleck.cn/products/anethole-trithione.html

$$$$

csChFnd80/03062013462D

 35 36  0  0  0  0  0  0  0  0999 V2000
    4.8497    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.4000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1865    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3990    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3000    5.1193    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.9000    5.1193    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 29 31  2  0  0  0  0
 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
 32 33  2  0  0  0  0
M  END
>  <Mol_ID> (2,240)
5316

>  <Formula> (2,240)
C28H34Cl2F2N2O

>  <MolWeight> (2,240)
523.4851664

>  <Cat> (2,240)
S5796

>  <Name> (2,240)
Vanoxerine dihydrochloride

>  <Synonyms> (2,240)
GBR-12909

>  <Target> (2,240)
Dopamine Receptor

>  <Form> (2,240)
dihydrochloride

>  <CAS> (2,240)
67469-78-7

>  <URL> (2,240)
http://www.selleck.cn/products/vanoxerine-dihydrochloride.html

$$$$

csChFnd80/03062013462D

 24 26  0  0  0  0  0  0  0  0999 V2000
   11.8984    1.3751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7214    0.2668    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7221    2.5321    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.0532    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7009    3.7915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0532    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4984    1.3751    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.3983    2.5836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6957    1.3665    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2982    3.7915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8007    2.5836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2982    1.3665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5975    2.5779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5989    5.0028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4998    6.2158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4006    5.0034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4000    7.4284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2657    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2656    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2001    5.0028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1001    6.2158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.4284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4781    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4782    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  7  1  1  0  0  0  0
  4  2  1  0  0  0  0
  6  3  1  0  0  0  0
 18  4  1  0  0  0  0
  4  6  2  0  0  0  0
  5  8  1  0  0  0  0
 10  5  2  0  0  0  0
 16  5  1  0  0  0  0
 19  6  1  0  0  0  0
 11  7  1  0  0  0  0
  8 11  1  0  0  0  0
  9  8  2  0  0  0  0
 12  9  1  0  0  0  0
 14 10  1  0  0  0  0
 10 13  1  0  0  0  0
 13 12  2  0  0  0  0
 20 14  1  0  0  0  0
 15 20  1  0  0  0  0
 21 15  1  0  0  0  0
 17 21  1  0  0  0  0
 22 17  1  0  0  0  0
 24 18  2  0  0  0  0
 23 19  2  0  0  0  0
 23 24  1  0  0  0  0
M  END
>  <Mol_ID> (2,241)
5324

>  <Formula> (2,241)
C18H21N3O2S

>  <MolWeight> (2,241)
343.44324

>  <Cat> (2,241)
S5885

>  <Name> (2,241)
Rabeprazole Related Compound E

>  <Synonyms> (2,241)
Rabeprazole thioether

>  <Target> (2,241)
Others

>  <Form> (2,241)
Free Base

>  <CAS> (2,241)
117977-21-6

>  <URL> (2,241)
http://www.selleck.cn/products/rabeprazole-related-compound-e.html

$$$$

csChFnd80/03062013462D

 23 24  0  0  0  0  0  0  0  0999 V2000
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6061    3.7674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6061    6.0326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4290    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0387    7.3641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8290    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5290    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9290    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   13.6290    7.3249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0290    7.3249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9290    8.5373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5  8  1  0  0  0  0
  6 10  2  0  0  0  0
  7 11  1  0  0  0  0
  7 10  1  0  0  0  0
  8 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
M  END
>  <Mol_ID> (2,242)
5330

>  <Formula> (2,242)
C16H21Cl2N3O2

>  <MolWeight> (2,242)
358.26284

>  <Cat> (2,242)
S5939

>  <Name> (2,242)
Bendamustine

>  <Synonyms> (2,242)
SDX105

>  <Target> (2,242)
Others

>  <Form> (2,242)
Free Base

>  <CAS> (2,242)
16506-27-7

>  <URL> (2,242)
http://www.selleck.cn/products/bendamustine.html

$$$$

csChFnd80/03062013462D

 22 22  0  0  0  0  0  0  0  0999 V2000
    4.8774    3.4956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6517    4.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8774    2.0854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0956    4.1989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4183    3.4912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6522    1.3780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3072    3.4994    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4183    2.0761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2186    4.1839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5199    4.1995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2089    1.3778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7321    3.4997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5199    5.5996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9445    4.1997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1568    3.4997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3692    4.1997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5816    3.4998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5816    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3692    1.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3692    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1569    2.0999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
M  END
>  <Mol_ID> (2,243)
5345

>  <Formula> (2,243)
C18H27NO3

>  <MolWeight> (2,243)
305.41188

>  <Cat> (2,243)
S6409

>  <Name> (2,243)
Zucapsaicin

>  <Synonyms> (2,243)
N/A

>  <Target> (2,243)
TRPV

>  <Form> (2,243)
Free Base

>  <CAS> (2,243)
25775-90-0

>  <URL> (2,243)
http://www.selleck.cn/products/zucapsaicin.html

$$$$

csChFnd80/03062013462D

 23 26  0  0  0  0  0  0  0  0999 V2000
    3.7531    4.5643    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4248    4.1219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5843    3.4429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1758    5.8989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4351    2.7219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2072    4.8129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7698    2.2991    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9842    3.4429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5431    6.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2279    2.0130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6820    2.2344    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9659    7.5347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4875    5.1666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0103    2.7040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0525    2.0530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0713    0.9548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3331    7.8359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8547    5.4678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3197    0.6787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0952    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2775    6.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6447    7.1036    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5  7  1  0  0  0  0
  6 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  2  0  0  0  0
 10 15  2  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 13 18  2  0  0  0  0
 14 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  1  0  0  0  0
 19 22  2  0  0  0  0
 20 21  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
>  <Mol_ID> (2,244)
5346

>  <Formula> (2,244)
C19H20ClN3

>  <MolWeight> (2,244)
325.8352

>  <Cat> (2,244)
S6410

>  <Name> (2,244)
Clemizole

>  <Synonyms> (2,244)
N/A

>  <Target> (2,244)
Histamine Receptor

>  <Form> (2,244)
Free Base

>  <CAS> (2,244)
442-52-4

>  <URL> (2,244)
http://www.selleck.cn/products/clemizole.html

$$$$

csChFnd80/03062013462D

 16 17  0  0  0  0  0  0  0  0999 V2000
    2.1556    3.5315    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3234    2.3724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5555    3.5315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3253    4.6551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7574    1.0413    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.2539    2.3219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0031    4.2023    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8216    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1270    0.7516    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.6620    2.3219    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3682    3.5704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3693    1.1259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7854    3.5710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7864    1.1265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4650    2.3352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
>  <Mol_ID> (2,245)
5347

>  <Formula> (2,245)
C9H14N4O3

>  <MolWeight> (2,245)
226.23246

>  <Cat> (2,245)
S6411

>  <Name> (2,245)
Nimorazole

>  <Synonyms> (2,245)
N/A

>  <Target> (2,245)
Anti-infection

>  <Form> (2,245)
Free Base

>  <CAS> (2,245)
6506-37-2

>  <URL> (2,245)
http://www.selleck.cn/products/nimorazole.html

$$$$

csChFnd80/03062013462D

 31 34  0  0  0  0  0  0  0  0999 V2000
    4.8361    6.2779    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6402    6.9683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0653    8.3698    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0653    6.9876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6402    8.3871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371    9.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4318    6.2706    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0453   11.1717    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8371   10.4741    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2701    2.1003    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.8556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    6.2895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2536   10.4741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4825    2.8003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4620   12.5721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4620   11.1718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4825    4.1958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2745    4.8933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6743   13.2720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4318    4.8510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2359    6.9611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8870   11.1720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2701    0.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2199    4.1513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6744   10.4718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8868   12.5720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6952    2.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6743   14.6676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4827    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6952    0.7001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  7  2  1  0  0  0  0
  3  4  2  0  0  0  0
  6  3  1  0  0  0  0
 12  4  1  0  0  0  0
  5  6  2  0  0  0  0
  9  6  1  0  0  0  0
 20  7  1  0  0  0  0
 21  7  1  0  0  0  0
  8  9  1  0  0  0  0
 13  8  2  0  0  0  0
 10 14  1  0  0  0  0
 23 10  2  0  0  0  0
 11 25  1  0  0  0  0
 11 24  1  0  0  0  0
 18 12  1  0  0  0  0
 16 13  1  0  0  0  0
 14 17  1  0  0  0  0
 28 14  2  0  0  0  0
 15 16  2  0  0  0  0
 19 15  1  0  0  0  0
 26 16  1  0  0  0  0
 17 18  1  0  0  0  0
 29 19  1  0  0  0  0
 19 27  2  0  0  0  0
 24 20  1  0  0  0  0
 25 21  1  0  0  0  0
 22 26  2  0  0  0  0
 27 22  1  0  0  0  0
 23 30  1  0  0  0  0
 31 28  1  0  0  0  0
 30 31  2  0  0  0  0
M  END
>  <Mol_ID> (2,246)
5349

>  <Formula> (2,246)
C23H26N6O2

>  <MolWeight> (2,246)
418.49154

>  <Cat> (2,246)
S6414

>  <Name> (2,246)
Apilimod

>  <Synonyms> (2,246)
STA-5326

>  <Target> (2,246)
PI3K

>  <Form> (2,246)
Free Base

>  <CAS> (2,246)
541550-19-0

>  <URL> (2,246)
http://www.selleck.cn/products/apilimod.html

$$$$

csChFnd80/03062013462D

 26 29  0  0  0  0  0  0  0  0999 V2000
    0.0000    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.8000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   11.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    9.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6334    2.8077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0028    2.5166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7028    3.7290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7660    4.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  6  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  3  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
  8 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 22  1  0  0  0  0
M  END
>  <Mol_ID> (2,247)
5352

>  <Formula> (2,247)
C21H20N4O

>  <MolWeight> (2,247)
344.4097

>  <Cat> (2,247)
S6417

>  <Name> (2,247)
GK921

>  <Synonyms> (2,247)
N/A

>  <Target> (2,247)
Glutaminase

>  <Form> (2,247)
Free Base

>  <CAS> (2,247)
1025015-40-0

>  <URL> (2,247)
http://www.selleck.cn/products/gk921.html

$$$$

csChFnd80/03062013462D

 23 25  0  0  0  0  0  0  0  0999 V2000
    4.8413    1.7207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413    3.1207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1728    1.2880    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    1.0207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1728    3.5533    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6289    3.8207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9957    2.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    1.7207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    3.1207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3908    2.4207    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    1.0231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0884    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.7207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4836    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1836    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1836    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5836    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4860    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5836    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2836    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2811    3.6331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6787    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6763    3.6331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  5  7  1  0  0  0  0
  6  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8  9  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  0  0  0  0
 19 20  2  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
M  END
>  <Mol_ID> (2,248)
5370

>  <Formula> (2,248)
C17H19N3O2S

>  <MolWeight> (2,248)
329.41666

>  <Cat> (2,248)
S6438

>  <Name> (2,248)
Ufiprazole

>  <Synonyms> (2,248)
Omeprazole sulfide

>  <Target> (2,248)
Others

>  <Form> (2,248)
Free Base

>  <CAS> (2,248)
73590-85-9

>  <URL> (2,248)
http://www.selleck.cn/products/ufiprazole.html

$$$$

csChFnd80/03062013462D

 47 49  0  0  0  0  0  0  0  0999 V2000
    4.8497    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    1.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    8.4000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2746    5.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    9.1000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8497    9.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746   10.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    9.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622   12.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373   11.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249   10.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  1  0  0  0  0
  7 10  2  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  1  0  0  0
 11 17  2  0  0  0  0
 12 18  1  0  0  0  0
 12 17  1  0  0  0  0
 13 19  1  0  0  0  0
 13 20  2  0  0  0  0
 14 21  2  0  0  0  0
 14 19  1  0  0  0  0
 15 22  1  0  0  0  0
 15 23  1  6  0  0  0
 16 24  1  0  0  0  0
 17 25  1  0  0  0  0
 22 26  1  0  0  0  0
 22 27  1  6  0  0  0
 23 28  1  0  0  0  0
 24 29  1  0  0  0  0
 24 30  2  0  0  0  0
 26 31  1  0  0  0  0
 27 32  1  0  0  0  0
 28 33  1  0  0  0  0
 28 34  2  0  0  0  0
 29 35  1  0  0  0  0
 31 36  1  0  0  0  0
 32 37  1  0  0  0  0
 32 38  2  0  0  0  0
 33 39  1  0  0  0  0
 35 40  1  0  0  0  0
 36 41  1  0  0  0  0
 36 42  2  0  0  0  0
 37 43  1  0  0  0  0
 39 44  1  0  0  0  0
 41 45  1  0  0  0  0
 43 46  1  0  0  0  0
 45 47  1  0  0  0  0
M  END
>  <Mol_ID> (2,249)
5373

>  <Formula> (2,249)
C33H44N4O10

>  <MolWeight> (2,249)
656.72326

>  <Cat> (2,249)
S6441

>  <Name> (2,249)
Riboflavin Tetrabutyrate

>  <Synonyms> (2,249)
N/A

>  <Target> (2,249)
Others

>  <Form> (2,249)
Tetrabutyrate

>  <CAS> (2,249)
752-56-7 

>  <URL> (2,249)
http://www.selleck.cn/products/riboflavin-tetrabutyrate.html

$$$$

csChFnd80/03062013462D

 48 52  0  0  0  0  0  0  0  0999 V2000
    8.5260    6.5420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1508    6.7682    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1507    5.2886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1754    7.7841    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.9467    8.1533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7095    5.3339    0.0000 Cu  0  2  3  0  0  0  0  0  0  0  0  0
    8.5013    4.0481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9301    4.9660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2001    8.7779    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.5603    7.9853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7061    8.8029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1973    3.8733    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1257    2.7949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1160    3.8442    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
   12.0288    5.8327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4320   10.1580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0789    9.2865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4529    8.1784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3960    2.4939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8166    4.1051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1317    1.8194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5057    2.5629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8899    2.4686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8258    7.2294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3175    5.3191    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   12.4631    9.4877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2213    6.7974    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
    3.2109    8.8277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1426    1.8692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6365    1.8442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1920    5.3585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1672    2.8631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3330    0.4346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0586    1.2774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3427    3.6845    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   12.9814   10.7880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3297    8.3893    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.8415    6.5989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2170    7.8522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0097   10.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9106    0.4891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7824    2.6618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8369    8.0841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5995    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.9626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5768    3.6518    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   14.5389    5.2991    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   14.5010    8.4127    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  2  0  0  0  0
  5  9  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
 10 17  1  0  0  0  0
 11 18  1  0  0  0  0
 12 19  2  0  0  0  0
 12 20  1  0  0  0  0
 13 21  2  0  0  0  0
 13 22  1  0  0  0  0
 15 24  2  0  0  0  0
 15 25  1  0  0  0  0
 17 26  1  0  0  0  0
 18 27  1  0  0  0  0
 18 28  2  0  0  0  0
 19 29  1  0  0  0  0
 20 31  2  0  0  0  0
 20 32  1  0  0  0  0
 21 33  1  0  0  0  0
 21 23  1  0  0  0  0
 22 34  2  0  0  0  0
 22 35  1  0  0  0  0
 23 30  2  0  0  0  0
 26 36  2  0  0  0  0
 26 37  1  0  0  0  0
 27 38  1  0  0  0  0
 28 39  1  0  0  0  0
 28 40  1  0  0  0  0
 29 41  1  0  0  0  0
 29 32  2  0  0  0  0
 31 38  1  0  0  0  0
 32 42  1  0  0  0  0
 38 39  2  0  0  0  0
 39 43  1  0  0  0  0
 41 44  1  0  0  0  0
 43 45  2  0  0  0  0
  6 27  1  0  0  0  0
  6 14  1  0  0  0  0
 14 23  1  0  0  0  0
 30 19  1  0  0  0  0
M  END
>  <Mol_ID> (2,250)
5377

>  <Formula> (2,250)
C34H31CuN4Na3O6

>  <MolWeight> (2,250)
724.14845

>  <Cat> (2,250)
S6445

>  <Name> (2,250)
Chlorophyllin (sodium copper salt)

>  <Synonyms> (2,250)
N/A

>  <Target> (2,250)
Others

>  <Form> (2,250)
sodium copper salt

>  <CAS> (2,250)
11006-34-1

>  <URL> (2,250)
http://www.selleck.cn/products/chlorophyllin.html

$$$$

csChFnd80/03062013462D

 28 31  0  0  0  0  0  0  0  0999 V2000
    0.8230    2.3673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8230    4.6326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1545    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1545    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3670    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5793    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3670    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8230    9.5886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0002    8.4558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8230    7.3233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1546    7.7558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1546    9.1558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3670    9.8558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5794    9.1558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5794    7.7558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3670    7.0558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7918    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7918    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0042    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3670   11.2558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5794   11.9558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3670    0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5794    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7919    7.0558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0042    7.7558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  2  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6 24  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 19  1  0  0  0  0
  9 18  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 18  2  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 22  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 26  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 28  1  0  0  0  0
 22 23  1  0  0  0  0
 24 25  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
>  <Mol_ID> (2,251)
5384

>  <Formula> (2,251)
C19H18O9

>  <MolWeight> (2,251)
390.34082

>  <Cat> (2,251)
S6453

>  <Name> (2,251)
Bicyclol 

>  <Synonyms> (2,251)
SY-801

>  <Target> (2,251)
Others

>  <Form> (2,251)
Free Base

>  <CAS> (2,251)
118159-48-1

>  <URL> (2,251)
http://www.selleck.cn/products/bicyclol.html

$$$$

csChFnd80/03062013462D

 35 36  0  0  0  0  0  0  0  0999 V2000
   10.9119    7.6866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    9.0866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    6.9866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    6.9866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    9.7866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    9.7866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    7.6866    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.5866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    7.6866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    9.0866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995   11.1866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.9866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    6.9866    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    9.7866    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    7.6866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.5866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.9866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.8866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.5866    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.6373    4.8866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    5.5866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.9866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.8866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    7.6866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.9866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5205    1.4000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.3080    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7329    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5205    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0956    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7329    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9454    1.4000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.8832    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0956    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 12 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  2  0  0  0  0
  9 10  1  0  0  0  0
 18 19  1  0  0  0  0
 25 26  1  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 12 15  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 28 31  1  0  0  0  0
 29 32  2  0  0  0  0
 29 33  1  0  0  0  0
 31 34  1  0  0  0  0
 31 35  2  0  0  0  0
M  END
>  <Mol_ID> (2,252)
5386

>  <Formula> (2,252)
C24H30ClN3O7

>  <MolWeight> (2,252)
507.9639

>  <Cat> (2,252)
S6455

>  <Name> (2,252)
Clebopride (malate)

>  <Synonyms> (2,252)
N/A

>  <Target> (2,252)
Dopamine Receptor

>  <Form> (2,252)
malate

>  <CAS> (2,252)
57645-91-7

>  <URL> (2,252)
http://www.selleck.cn/products/clebopride.html

$$$$

csChFnd80/03062013462D

 37 41  0  0  0  0  0  0  0  0999 V2000
    4.9556    3.9851    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1417    3.2405    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7024    3.2866    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9556    5.3201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3537    3.9337    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1263    1.8385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1431    2.2389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6869    1.9001    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4802    3.9851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6869    4.6628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1417    6.0441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6869    5.9673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3537    5.3662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5705    3.2405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7336    2.6189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9092    1.1554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4648    1.2170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3043    3.2405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5705    6.0441    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7620    3.9851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2888    1.9360    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7151    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2915    0.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7620    5.3201    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5911    7.4565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0202    6.0134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9430    4.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8083    8.1393    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.0355    7.3896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6764    9.2377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9241    9.2359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0467    9.0531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1488   10.5266    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9556    2.5060    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0362    0.6521    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1894    7.0097    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1 35  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  1  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  1  0  0  0
  4 11  1  0  0  0  0
  4 12  2  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  6  0  0  0
  6 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 16  1  0  0  0  0
  8 36  1  6  0  0  0
  9 18  1  0  0  0  0
 11 13  2  0  0  0  0
 13 19  1  0  0  0  0
 14 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 22  1  1  0  0  0
 17 23  1  6  0  0  0
 18 21  1  0  0  0  0
 19 24  1  0  0  0  0
 19 25  1  0  0  0  0
 19 37  1  6  0  0  0
 20 24  1  0  0  0  0
 21 26  1  1  0  0  0
 24 27  1  0  0  0  0
 24 28  1  1  0  0  0
 25 29  1  0  0  0  0
 27 30  1  0  0  0  0
 29 31  1  1  0  0  0
 29 32  1  6  0  0  0
 29 30  1  0  0  0  0
 31 33  1  0  0  0  0
 31 34  2  0  0  0  0
M  END
>  <Mol_ID> (2,253)
5387

>  <Formula> (2,253)
C30H46O4

>  <MolWeight> (2,253)
470.68384

>  <Cat> (2,253)
S6456

>  <Name> (2,253)
Glycyrrhetinic acid

>  <Synonyms> (2,253)
N/A

>  <Target> (2,253)
Others

>  <Form> (2,253)
Free Base

>  <CAS> (2,253)
1449-05-4

>  <URL> (2,253)
http://www.selleck.cn/products/glycyrrhetinic-acid.html

$$$$

csChFnd80/03062013462D

 24 26  0  0  0  0  0  0  0  0999 V2000
    4.8639    3.4853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8639    2.0983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0656    4.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6506    4.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6505    1.4000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.0656    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2912    3.4853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0656    5.5884    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4368    3.4853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6506    5.5884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4368    2.0983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2912    2.0983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0656    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2762    6.2874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2232    4.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2232    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4878    5.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.4853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7006    6.2882    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7006    7.6884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9129    5.5883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9130    8.3884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1254    6.2884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  2  0  0  0  0
  6 13  1  0  0  0  0
  7 12  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 11  2  0  0  0  0
 11 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 19  2  0  0  0  0
 17 20  1  0  0  0  0
 18 19  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
M  END
>  <Mol_ID> (2,254)
5399

>  <Formula> (2,254)
C20H24N2OS

>  <MolWeight> (2,254)
340.48236

>  <Cat> (2,254)
S6471

>  <Name> (2,254)
Lucanthone

>  <Synonyms> (2,254)
N/A

>  <Target> (2,254)
Autophagy

>  <Form> (2,254)
Free Base

>  <CAS> (2,254)
479-50-5

>  <URL> (2,254)
http://www.selleck.cn/products/lucanthone.html

$$$$

csChFnd80/03062013462D

 22 21  0  0  0  0  0  0  0  0999 V2000
    0.0000    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    6.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    8.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  2  0  0  0  0
  6  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
>  <Mol_ID> (2,255)
5402

>  <Formula> (2,255)
C20H30O2

>  <MolWeight> (2,255)
302.451

>  <Cat> (2,255)
S6476

>  <Name> (2,255)
Eicosapentaenoic Acid

>  <Synonyms> (2,255)
N/A

>  <Target> (2,255)
Immunology & Inflamm

>  <Form> (2,255)
Free Base

>  <CAS> (2,255)
10417-94-4

>  <URL> (2,255)
http://www.selleck.cn/products/eicosapentaenoic-acid.html

$$$$

csChFnd80/03062013462D

 40 44  0  0  0  0  0  0  0  0999 V2000
    3.1335    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1335    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3459    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5584    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5584    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3459    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8020    6.7326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9791    5.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8020    4.4674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3694    8.0641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3062    9.1045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.3552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7708    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3459    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5584    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1335    2.1000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7708    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9833    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9833    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1957    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4081    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4081    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1957    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1957    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7708    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5584    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3459    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6206    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9833    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1957    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1957    8.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9833    9.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7708    8.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4081    6.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4081    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6206    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8330    4.9000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.8330    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6206    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0454    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9  2  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
  5 13  1  0  0  0  0
  3 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 18  1  0  0  0  0
 23 24  2  0  0  0  0
 19 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 21 28  1  0  0  0  0
 13 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 13  1  0  0  0  0
 30 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 34  1  0  0  0  0
 37 40  1  0  0  0  0
M  END
>  <Mol_ID> (2,256)
5411

>  <Formula> (2,256)
C31H39N7O2

>  <MolWeight> (2,256)
541.68706

>  <Cat> (2,256)
S7164

>  <Name> (2,256)
GSK343

>  <Synonyms> (2,256)
N/A

>  <Target> (2,256)
Histone Methyltransf

>  <Form> (2,256)
Free Base

>  <CAS> (2,256)
1346704-33-3

>  <URL> (2,256)
http://www.selleck.cn/products/gsk343.html

$$$$

csChFnd80/03062013462D

 39 42  0  0  0  0  0  0  0  0999 V2000
    6.0497    6.2880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0497    4.8879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2622    4.1880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4746    4.8880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4746    6.2880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2622    6.9881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8414    4.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6829    6.9856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8911    6.2880    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0994    6.9856    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.8911    4.8928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0994    4.1952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0994    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8869    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8869    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0994    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3118    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3118    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6290    4.8904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4166    4.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4166    2.7904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6290    2.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8414    2.7904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    4.8879    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.3076    7.6832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5201    6.9832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7326    7.6832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7326    9.0832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5201    9.7832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3076    9.0832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0994    9.7808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9408    9.7808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5201    5.5880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5201    0.0024    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   11.4018    8.1938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7970    5.7773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5107    3.6797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9058    6.0962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
  7 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23  7  1  0  0  0  0
 20 24  1  0  0  0  0
 10 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 25  1  0  0  0  0
 30 31  1  0  0  0  0
 28 32  1  0  0  0  0
 26 33  1  0  0  0  0
 17 34  1  0  0  0  0
 10 35  2  0  0  0  0
 10 36  2  0  0  0  0
 24 37  2  0  0  0  0
 24 38  2  0  0  0  0
 24 39  1  0  0  0  0
M  END
>  <Mol_ID> (2,257)
5412

>  <Formula> (2,257)
C31H32BrNO4S2

>  <MolWeight> (2,257)
626.62408

>  <Cat> (2,257)
S7934

>  <Name> (2,257)
SR9243

>  <Synonyms> (2,257)
N/A

>  <Target> (2,257)
Liver X Receptor

>  <Form> (2,257)
Free Base

>  <CAS> (2,257)
1613028-81-1

>  <URL> (2,257)
http://www.selleck.cn/products/sr9243.html

$$$$

csChFnd80/03062013462D

 40 44  0  0  0  0  0  0  0  0999 V2000
    8.4871    7.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    7.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    8.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    5.4124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    8.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    9.6124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871   10.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    7.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    6.1124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    7.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    8.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9741    5.4124    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    4.0124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1244    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3368    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    5.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    3.3124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    3.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    1.9124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5492    1.2124    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   15.7617    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8492    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2492    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
 14 17  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 19  1  0  0  0  0
  7 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29  7  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 30  1  0  0  0  0
 33 36  1  0  0  0  0
 24 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 37 40  2  0  0  0  0
M  END
>  <Mol_ID> (2,258)
5413

>  <Formula> (2,258)
C29H39ClN7O2P

>  <MolWeight> (2,258)
584.092421

>  <Cat> (2,258)
S8229

>  <Name> (2,258)
Brigatinib (AP26113)

>  <Synonyms> (2,258)
N/A

>  <Target> (2,258)
ALK

>  <Form> (2,258)
Free Base

>  <CAS> (2,258)
1197953-54-0

>  <URL> (2,258)
http://www.selleck.cn/products/brigatinib-ap26113.html

$$$$

csChFnd80/03062013462D

 50 56  0  0  0  0  0  0  0  0999 V2000
   16.9606    8.5564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9606    7.1564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1730    6.4564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3855    7.1564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3855    8.5564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1730    9.2564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7482    9.2564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5979    6.4564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7482   10.6564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5357   11.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3233   10.6564    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3233    9.2564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5357    8.5564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1109   11.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8984   10.6564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1109   12.7564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6860   11.3564    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5396   12.7487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1702   13.0398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4702   11.8274    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4070   10.7870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0779   11.6810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2550   12.8137    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5085   10.4021    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1161   10.2557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2932   11.3883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9009   11.2420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3315    9.9630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1544    8.8304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5467    8.9768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.5304    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.1304    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3315    7.6978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7641    6.3663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8273    5.3259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2599    3.9944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6294    3.7034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5661    4.7438    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1335    6.0752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0620    2.3719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1252    1.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5578    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7558    1.6226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4803   12.8173    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.8426   14.1696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7442    5.0641    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.1136    4.7730    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.8136    5.9854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8769    7.0258    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.6831    3.4940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  1  7  1  0  0  0  0
  4  8  1  0  0  0  0
  7  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  7  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 17  1  0  0  0  0
 20 22  1  6  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 25  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 29  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 34  1  0  0  0  0
 37 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 20 44  1  1  0  0  0
 44 45  1  0  0  0  0
  8 46  2  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 49  8  1  0  0  0  0
 47 50  1  0  0  0  0
M  END
>  <Mol_ID> (2,259)
5416

>  <Formula> (2,259)
C37H41N9O3S

>  <MolWeight> (2,259)
691.84494

>  <Cat> (2,259)
S8701

>  <Name> (2,259)
MK-8353 (SCH900353)

>  <Synonyms> (2,259)
N/A

>  <Target> (2,259)
ERK

>  <Form> (2,259)
Free Base

>  <CAS> (2,259)
1184173-73-6

>  <URL> (2,259)
http://www.selleck.cn/products/mk-8353-sch900353.html

$$$$

csChFnd80/03062013462D

 33 37  0  0  0  0  0  0  0  0999 V2000
    3.4282    8.1989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4282    6.7989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    6.0989    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    6.7989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8531    8.1989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    8.8989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1845    6.3663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0074    7.4989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1845    8.6316    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2157    8.8989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6172    9.9630    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6804   11.0034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9866   10.2541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9233    9.2137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2928    9.5048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7254   10.8363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7886   11.8767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4192   11.5856    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6172    5.0348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6804    3.9944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1130    2.6630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4824    2.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4192    3.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9866    4.7438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9150    1.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9782    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2844    0.7493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0694   10.2913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000   10.5824    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.3699    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    8.3295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1098   11.2281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6457    6.9601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  1 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  1  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 13  1  0  0  0  0
  7 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 19  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 10 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 10  1  0  0  0  0
 28 32  1  0  0  0  0
 31 33  1  0  0  0  0
M  END
>  <Mol_ID> (2,260)
5417

>  <Formula> (2,260)
C26H22N4O3

>  <MolWeight> (2,260)
438.47788

>  <Cat> (2,260)
S8739

>  <Name> (2,260)
PLX51107

>  <Synonyms> (2,260)
N/A

>  <Target> (2,260)
Epigenetic Reader Do

>  <Form> (2,260)
Free Base

>  <CAS> (2,260)
1627929-55-8

>  <URL> (2,260)
http://www.selleck.cn/products/plx51107.html

$$$$

csChFnd80/03062013462D

 28 30  0  0  0  0  0  0  0  0999 V2000
    0.7000    8.4870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    8.4870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    9.6995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000   10.9119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000   10.9119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.6995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8000    7.2746    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    7.2746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    6.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    7.2746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    8.4870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    8.4870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4527    6.8942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9920    5.8878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    7.2746    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    4.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    3.6373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    4.8497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4000    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2000    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  8  1  0  0  0  0
  7 14  2  0  0  0  0
  7 15  2  0  0  0  0
 11 16  1  0  0  0  0
 10 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 20  1  0  0  0  0
 21 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
M  END
>  <Mol_ID> (2,261)
5418

>  <Formula> (2,261)
C20H14ClNO5S

>  <MolWeight> (2,261)
415.84686

>  <Cat> (2,261)
S8747

>  <Name> (2,261)
BAY-8002

>  <Synonyms> (2,261)
N/A

>  <Target> (2,261)
Others

>  <Form> (2,261)
Free Base

>  <CAS> (2,261)
724440-27-1

>  <URL> (2,261)
http://www.selleck.cn/products/bay-8002.html

$$$$

csChFnd80/03062013462D

 26 30  0  0  0  0  0  0  0  0999 V2000
    0.0000    7.7544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    6.3544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    7.7544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    8.4544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    5.6544    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    4.2544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    3.5544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.2544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    5.6544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    6.3544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.1544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1420    1.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5746    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9746    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4072    1.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7622    7.6572    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3622    7.6572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8105    1.7641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7387    1.7641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5739    8.8142    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  7  4  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12  7  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
 13 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 17  1  0  0  0  0
 22 23  1  0  0  0  0
 23 12  1  0  0  0  0
 22 16  1  0  0  0  0
 18 24  1  0  0  0  0
 21 25  1  0  0  0  0
 23 26  2  0  0  0  0
M  END
>  <Mol_ID> (2,262)
5419

>  <Formula> (2,262)
C19H16N4O3

>  <MolWeight> (2,262)
348.35534

>  <Cat> (2,262)
S8753

>  <Name> (2,262)
INCB054329£¨INCB-054329,INCB-54329£©

>  <Synonyms> (2,262)
N/A

>  <Target> (2,262)
Epigenetic Reader Do

>  <Form> (2,262)
Free Base

>  <CAS> (2,262)
1628607-64-6

>  <URL> (2,262)
http://www.selleck.cn/products/incb054329.html

$$$$

csChFnd80/03062013462D

 27 28  0  0  0  0  0  0  0  0999 V2000
    3.6373    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    6.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937    3.7674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2166    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3937    6.0326    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8263    7.3641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6166    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    5.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.3166    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7166    6.1124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4166    7.3249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8166    7.3249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5166    8.5373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9166    8.5373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6166    7.3249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6166    9.7497    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.0166    9.7497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  9 10  1  0  0  0  0
  8 11  1  0  0  0  0
  2 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 13 17  1  0  0  0  0
 17 18  1  0  0  0  0
 11 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
>  <Mol_ID> (2,263)
5420

>  <Formula> (2,263)
C19H28Cl2N4O2

>  <MolWeight> (2,263)
415.35722

>  <Cat> (2,263)
S8769

>  <Name> (2,263)
Tinostamustine(EDO-S101)

>  <Synonyms> (2,263)
N/A

>  <Target> (2,263)
HDAC

>  <Form> (2,263)
Free Base

>  <CAS> (2,263)
1236199-60-2

>  <URL> (2,263)
http://www.selleck.cn/products/tinostamustine.html

$$$$

csChFnd80/03062013462D

 41 45  0  0  0  0  0  0  0  0999 V2000
    3.6412    3.1978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6333    1.7978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8418    1.0911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0582    1.7843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0660    3.1842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8575    3.8910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2613    1.0820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4830    1.7707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4908    3.1707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2823    3.8774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8120    1.3306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6370    2.4556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8290    3.5989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0356    2.5841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6265    3.8659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8100    5.0213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3994    4.8917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2902    5.2774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3661    0.0056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1605    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4170    1.1046    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2085    1.8114    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.5182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5017    0.6029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9153    3.0199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0058    3.9926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4000    4.1207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7941    4.2488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5926    3.1189    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.9949    3.2477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5828    4.5228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7736    5.6678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3784    5.5396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8005    2.1078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3593    6.9383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5510    8.0820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7529    7.0663    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.3391    8.3380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6104    7.7519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0676    8.9242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9253    9.6094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  9  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 13  1  0  0  0  0
 10 18  2  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  2 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 22 25  2  0  0  0  0
 15 26  1  0  0  0  0
 26 27  3  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 28  1  0  0  0  0
 30 34  1  0  0  0  0
 32 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 38 41  1  0  0  0  0
M  END
>  <Mol_ID> (2,264)
5421

>  <Formula> (2,264)
C32H31N3O5S

>  <MolWeight> (2,264)
569.67064

>  <Cat> (2,264)
S8788

>  <Name> (2,264)
CH7057288

>  <Synonyms> (2,264)
N/A

>  <Target> (2,264)
Trk receptor

>  <Form> (2,264)
Free Base

>  <CAS> (2,264)
2095616-82-1

>  <URL> (2,264)
http://www.selleck.cn/products/ch7057288.html

$$$$

csChFnd80/03062013462D

 35 39  0  0  0  0  0  0  0  0999 V2000
    2.8045    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2045    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9045    1.2124    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2045    2.4249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8045    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1045    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6371    3.7564    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5045    4.5793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3719    3.7564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3045    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0404    4.1890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5045    5.9793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0045    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4045    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1045    1.2124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4045    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0045    2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5045    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2045    2.4249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2045    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6045    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7169    6.6793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7169    8.0793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5045    8.7793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2921    8.0793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2921    6.6793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5045   10.1793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7169   10.8793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9294   10.1793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1418   10.8793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1418   12.2793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9294   12.9793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7169   12.2793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.2522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7493    5.5584    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9  5  2  0  0  0  0
  3 10  1  6  0  0  0
  9 11  1  0  0  0  0
  8 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 10  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 12 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 12  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 28  1  0  0  0  0
 11 34  2  0  0  0  0
 11 35  1  0  0  0  0
M  END
>  <Mol_ID> (2,265)
5422

>  <Formula> (2,265)
C27H29N5O3

>  <MolWeight> (2,265)
471.55086

>  <Cat> (2,265)
S8791

>  <Name> (2,265)
Zanubrutinib (BGB-3111)

>  <Synonyms> (2,265)
N/A

>  <Target> (2,265)
BTK

>  <Form> (2,265)
Free Base

>  <CAS> (2,265)
1691249-45-2

>  <URL> (2,265)
http://www.selleck.cn/products/zanubrutini-bgb-3111.html

$$$$

csChFnd80/03062013462D

 24 26  0  0  0  0  0  0  0  0999 V2000
    5.4213    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4213    4.1903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6338    3.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8462    4.1903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8462    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6338    6.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6338    7.6854    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.2131    6.2879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0049    5.5903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0149    6.5802    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7675    5.9446    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9865    4.5619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3693    4.3429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6338    2.0951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8462    1.3951    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0544    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2669    1.3927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4793    2.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4793    3.4927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2669    4.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0544    3.4927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6875    4.1903    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.8462    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  6  7  1  0  0  0  0
  1  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  9  1  0  0  0  0
 12 14  1  0  0  0  0
  3 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 17  1  0  0  0  0
 20 23  1  0  0  0  0
 16 24  1  6  0  0  0
M  END
>  <Mol_ID> (2,266)
6678

>  <Formula> (2,266)
C14H14ClFN8

>  <MolWeight> (2,266)
348.7659632

>  <Cat> (2,266)
S2162

>  <Name> (2,266)
AZD1480

>  <Synonyms> (2,266)
N/A

>  <Target> (2,266)
JAK

>  <Form> (2,266)
free base

>  <CAS> (2,266)
935666-88-9

>  <URL> (2,266)
http://www.selleck.cn/products/AZD1480.html

$$$$

csChFnd80/03062013462D

 26 27  0  0  0  0  0  0  0  0999 V2000
    4.8497    2.8000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9961    4.1923    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1287    2.2306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3655    4.4834    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9557    5.1291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0655    3.2710    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9349    5.7624    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2468    6.4985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    4.2000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4578    3.1246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3273    5.9087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5782    6.9311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1588    7.3796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0273    1.8457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1502    4.7761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8967    7.1877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4196    1.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0552    0.4519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2425    2.8320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  1  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  6  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  6  0  0  0
  5  9  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  2  0  0  0  0
  8 14  2  0  0  0  0
  9 15  1  1  0  0  0
 10 16  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  2  0  0  0  0
 12 19  1  0  0  0  0
 14 19  1  0  0  0  0
 15 20  1  0  0  0  0
 16 21  1  0  0  0  0
 16 22  2  0  0  0  0
 19 23  2  0  0  0  0
 20 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
M  END
>  <Mol_ID> (2,267)
6685

>  <Formula> (2,267)
C15H18N2O9

>  <MolWeight> (2,267)
370.31142

>  <Cat> (2,267)
S6484

>  <Name> (2,267)
uridine triacetate

>  <Synonyms> (2,267)
vistonuridine, PN401

>  <Target> (2,267)
Others

>  <Form> (2,267)
triacetate

>  <CAS> (2,267)
4105-38-8

>  <URL> (2,267)
http://www.selleck.cn/products/uridine-triacetate.html

$$$$

csChFnd80/03062013462D

 21 22  0  0  0  0  0  0  0  0999 V2000
    8.4993    2.8063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2888    2.1074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7185    2.1025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4993    4.2042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0782    2.8063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9309    2.8025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7157    4.9064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8676    2.1074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0782    4.2042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9309    4.1994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1529    2.0970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6570    2.8063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8676    0.7095    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0782    5.6021    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1440    4.8998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4464    2.1074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2313    2.8089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4464    0.6999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2342    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.6753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 10  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  2  0  0  0  0
  9 14  3  0  0  0  0
 10 15  1  0  0  0  0
 12 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 21  2  0  0  0  0
M  END
>  <Mol_ID> (2,268)
6705

>  <Formula> (2,268)
C16H12N2O3

>  <MolWeight> (2,268)
280.27808

>  <Cat> (2,268)
S6509

>  <Name> (2,268)
AG 494

>  <Synonyms> (2,268)
N/A

>  <Target> (2,268)
EGFR

>  <Form> (2,268)
free base

>  <CAS> (2,268)
133550-35-3

>  <URL> (2,268)
http://www.selleck.cn/products/ag-494.html

$$$$

csChFnd80/03062013462D

 25 28  0  0  0  0  0  0  0  0999 V2000
    3.7886    4.2415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4491    4.6611    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2430    2.9173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5935    5.4043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4491    6.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2246    3.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5457    2.5219    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4386    1.7785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7886    6.5525    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9935    5.4043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2246    6.8055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.6611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5666    1.0668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2882    0.6779    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6974    0.2414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9776    0.8080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1536    2.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1141    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4490    2.7914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4093    0.5163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5853    1.9832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8656    2.5497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9963    1.7242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2766    2.2907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5  9  2  0  0  0  0
  6 12  2  0  0  0  0
  7 13  2  0  0  0  0
  8 14  1  0  0  0  0
 11 15  2  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 14  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
>  <Mol_ID> (2,269)
6737

>  <Formula> (2,269)
C19H18N4OS

>  <MolWeight> (2,269)
350.43742

>  <Cat> (2,269)
S6565

>  <Name> (2,269)
JK184

>  <Synonyms> (2,269)
N/A

>  <Target> (2,269)
Hedgehog/Smoothened

>  <Form> (2,269)
free base

>  <CAS> (2,269)
315703-52-7

>  <URL> (2,269)
http://www.selleck.cn/products/jk184.html

$$$$

csChFnd80/03062013462D

 34 37  0  0  0  0  0  0  0  0999 V2000
    8.5972    4.6206    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2608    4.1950    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.4209    3.5075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8138    5.3242    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2592    5.9843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2608    2.8094    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0497    4.8823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4190    5.5860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5972    2.3729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0139    4.6315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2573    6.9499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9061    6.3716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0497    2.1056    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8441    4.1950    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.2221    5.3290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0139    3.2363    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9246    8.3191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8441    2.8094    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0497    0.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6440    4.8823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4304    4.6315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6440    2.1056    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8441    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6386    5.3290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6440    0.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4274    2.8094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6440    3.5075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4274    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2164    2.1056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2164    0.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2717    1.3802    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0607    3.5350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8278    1.2274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  1  5  1  1  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  1  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  2  0  0  0  0
  6 13  1  0  0  0  0
  6  9  1  0  0  0  0
  6 32  1  6  0  0  0
  7 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  2  0  0  0  0
 11 17  1  0  0  0  0
 13 18  1  0  0  0  0
 13 19  1  0  0  0  0
 13 33  1  1  0  0  0
 14 20  1  1  0  0  0
 14 18  1  0  0  0  0
 15 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 34  1  6  0  0  0
 19 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 22 26  1  0  0  0  0
 22 27  1  1  0  0  0
 23 25  1  0  0  0  0
 25 28  2  0  0  0  0
 26 29  1  0  0  0  0
 28 30  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
M  END
>  <Mol_ID> (2,270)
6751

>  <Formula> (2,270)
C25H36O6

>  <MolWeight> (2,270)
432.54974

>  <Cat> (2,270)
S6590

>  <Name> (2,270)
Hydrocortisone butyrate

>  <Synonyms> (2,270)
N/A

>  <Target> (2,270)
Others

>  <Form> (2,270)
free base

>  <CAS> (2,270)
13609-67-1

>  <URL> (2,270)
http://www.selleck.cn/products/hydrocortisone-butyrate.html

$$$$

csChFnd80/03062013462D

 18 20  0  0  0  0  0  0  0  0999 V2000
    3.6373    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6373    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8497    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    2.1000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.4249    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0622    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4249    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4871    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2746    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    4.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    2.1000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4870    4.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6995    2.8000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9119    4.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  5  8  1  0  0  0  0
  6  1  1  0  0  0  0
  7  5  1  0  0  0  0
  8  2  1  0  0  0  0
  9  3  1  0  0  0  0
 10  7  1  0  0  0  0
 11  7  2  0  0  0  0
 12  6  2  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 12  1  0  0  0  0
 14  9  2  0  0  0  0
 15 11  1  0  0  0  0
 16 10  2  0  0  0  0
 17 12  1  0  0  0  0
 18 13  1  0  0  0  0
M  END
>  <Mol_ID> (2,271)
6753

>  <Formula> (2,271)
C15H14O3

>  <MolWeight> (2,271)
242.26986

>  <Cat> (2,271)
S6601

>  <Name> (2,271)
(¡À)-Equol

>  <Synonyms> (2,271)
N/A

>  <Target> (2,271)
Estrogen/progestogen

>  <Form> (2,271)
free base

>  <CAS> (2,271)
94105-90-5

>  <URL> (2,271)
http://www.selleck.cn/products/equol.html

$$$$

csChFnd80/03062013462D

 58 60  0  0  0  0  0  0  0  0999 V2000
    6.7487    9.8524    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7487    8.4448    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4273   10.5483    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.9609   10.5091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4662    7.7407    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9532    7.8269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4273   11.9793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2228    9.9462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1341    9.7818    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4662    6.3567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3323    8.5306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9532    6.4037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0822   12.6520    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2922   10.3372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3461   10.4935    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1341    8.3901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2464    5.5667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3313    7.9756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4555   11.9793    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0822   14.0440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2922   11.4555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5738    9.7818    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.3461   11.8465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3461    7.6704    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8074    6.2628    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2464    4.1513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4555    8.5306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3313    6.9431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4555   10.5483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1885   12.5502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5738    8.3508    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.7471   10.5405    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3461    6.3176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3920    5.5433    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2512    9.7818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7391    7.7253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7547   11.9405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9669    9.8524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.2628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3920    4.1513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2512    8.3743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7391    6.3176    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    7.6861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9280    5.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5348    5.6217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9280    4.2139    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.5348    4.1904    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.7471    3.4787    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.9934    2.9613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5262    4.1774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3853    3.4787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7391    2.1260    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9465    1.4174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9365    0.0174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1639    2.1086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3713    1.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5887    2.0913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3613    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  6  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  7  1  0  0  0  0
  3  8  1  1  0  0  0
  9  4  1  1  0  0  0
  5 10  1  0  0  0  0
  5 11  1  1  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
 10 17  1  0  0  0  0
 11 18  1  0  0  0  0
 13 19  1  0  0  0  0
 13 20  1  6  0  0  0
 14 21  2  0  0  0  0
 15 22  1  0  0  0  0
 15 23  1  6  0  0  0
 16 24  1  0  0  0  0
 17 25  1  0  0  0  0
 17 26  2  0  0  0  0
 18 27  1  0  0  0  0
 18 28  2  0  0  0  0
 19 29  1  0  0  0  0
 19 30  1  6  0  0  0
 22 31  1  0  0  0  0
 22 32  1  1  0  0  0
 24 33  1  1  0  0  0
 24 31  1  0  0  0  0
 25 34  1  0  0  0  0
 29 35  2  0  0  0  0
 31 36  1  6  0  0  0
 32 37  1  0  0  0  0
 32 38  1  0  0  0  0
 34 39  1  0  0  0  0
 34 40  1  6  0  0  0
 35 41  1  0  0  0  0
 42 36  1  1  0  0  0
 39 43  1  0  0  0  0
 41 43  2  0  0  0  0
 42 44  1  0  0  0  0
 42 45  1  0  0  0  0
 44 46  1  0  0  0  0
 45 47  1  0  0  0  0
 46 48  1  0  0  0  0
 46 49  1  1  0  0  0
 46 50  1  6  0  0  0
 47 51  1  6  0  0  0
 47 48  1  0  0  0  0
 48 52  1  1  0  0  0
 52 53  1  0  0  0  0
 53 54  2  0  0  0  0
 53 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 56 58  1  0  0  0  0
M  END
>  <Mol_ID> (2,272)
6782

>  <Formula> (2,272)
C42H69NO15

>  <MolWeight> (2,272)
827.99496

>  <Cat> (2,272)
S4421

>  <Name> (2,272)
Josamycin

>  <Synonyms> (2,272)
EN-141, Kitasamycin A3, Leucomycin A3, Turimycin A5

>  <Target> (2,272)
Anti-infection

>  <Form> (2,272)
Free Base

>  <CAS> (2,272)
16846-24-5

>  <URL> (2,272)
http://www.selleck.cn/products/josamycin.html

$$$$

csChFnd80/03062013462D

 22 24  0  0  0  0  0  0  0  0999 V2000
    4.8333    2.1334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8333    0.7122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0696    2.8472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6185    2.8347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6201    0.0118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0669    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0696    4.2327    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2820    2.1472    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4177    2.1414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4186    0.7055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2805    0.7007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2844    4.9340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2182    2.8339    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2178    0.0122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4971    4.2339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2844    6.3253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.1306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0084    0.7105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7013    4.9291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4968    7.0253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7013    6.3236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9076    4.2327    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 11  1  0  0  0  0
  9 13  1  0  0  0  0
  9 10  1  0  0  0  0
 10 14  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 20  2  0  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
>  <Mol_ID> (2,273)
6794

>  <Formula> (2,273)
C16H14BrN3O2

>  <MolWeight> (2,273)
360.20526

>  <Cat> (2,273)
S6546

>  <Name> (2,273)
PD153035

>  <Synonyms> (2,273)
N/A

>  <Target> (2,273)
EGFR

>  <Form> (2,273)
Free Base

>  <CAS> (2,273)
153436-54-5

>  <URL> (2,273)
http://www.selleck.cn/products/pd153035.html

$$$$

csChFnd80/03062013462D

 34 37  0  0  0  0  0  0  0  0999 V2000
    8.5740    4.6336    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2607    4.2179    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.3918    3.5548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5744    6.0337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9594    4.7815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2607    2.8087    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0710    4.9396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6165    2.3990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7819    6.7304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3517    4.9293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0710    2.1309    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8469    4.2179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9968    6.0286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7823    8.1276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8469    2.8087    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0710    0.6923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2082    6.7275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6426    2.1309    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8469    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4212    6.0268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6426    0.6923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4382    2.8087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6336    6.7263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4382    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2191    2.1309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8461    6.0258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2191    0.6923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0587    6.7255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2607    1.3165    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0856    3.5548    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8373    1.4678    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6426    3.4864    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2455    5.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  6  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  3  0  0  0  0
  6 11  1  0  0  0  0
  6  8  1  0  0  0  0
  6 30  1  6  0  0  0
  7 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  2  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 31  1  1  0  0  0
 12 15  1  0  0  0  0
 13 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 32  1  6  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 22  1  0  0  0  0
 18 33  1  1  0  0  0
 19 21  1  0  0  0  0
 20 23  1  0  0  0  0
 21 24  2  0  0  0  0
 22 25  1  0  0  0  0
 23 26  1  0  0  0  0
 24 27  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  2  0  0  0  0
  2 34  1  1  0  0  0
M  END
>  <Mol_ID> (2,274)
6807

>  <Formula> (2,274)
C27H38O3

>  <MolWeight> (2,274)
410.58882

>  <Cat> (2,274)
S6589

>  <Name> (2,274)
Norethisterone Enanthate

>  <Synonyms> (2,274)
norethindrone enanthate

>  <Target> (2,274)
Others

>  <Form> (2,274)
Free Base

>  <CAS> (2,274)
3836-23-5

>  <URL> (2,274)
http://www.selleck.cn/products/norethisterone-enanthate.html

$$$$

csChFnd80/03062013462D

 38 40  0  0  0  0  0  0  0  0999 V2000
    6.0719    3.5515    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2955    4.2431    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8680    4.2166    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0719    2.1085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2955    5.6464    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6657    3.8574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6709    3.5316    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8680    5.6464    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9081    1.4167    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6323    6.0853    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0587    6.3779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4303    4.9615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6909    2.1085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4339    4.1834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6577    4.9082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6577    6.3779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9678    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3598    7.4886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8162    6.9234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4672    1.3834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2370    3.4917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4303    8.3998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0561    7.9208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2568    2.1085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7606    7.9608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8047    8.8919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0883    8.4529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5252   10.2421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1324    9.3641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4359    8.9251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7162    7.5681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4444    9.8460    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.8570    2.8464    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2840    2.8464    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0624    4.9598    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2840    7.0573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6604    9.8323    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 36  1  1  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 35  1  6  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 34  1  6  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 37  1  1  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  1  0  0  0
  8 16  1  1  0  0  0
  8 11  1  0  0  0  0
  9 17  1  6  0  0  0
  9 13  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  6  0  0  0
 10 12  1  0  0  0  0
 13 20  2  0  0  0  0
 14 21  2  0  0  0  0
 18 22  1  0  0  0  0
 18 23  2  0  0  0  0
 20 24  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
M  END
>  <Mol_ID> (2,275)
6808

>  <Formula> (2,275)
C26H33NaO8

>  <MolWeight> (2,275)
496.52519

>  <Cat> (2,275)
S6593

>  <Name> (2,275)
Methylprednisolone sodium succinate

>  <Synonyms> (2,275)
U-9088, 6¦Á-Methylprednisolone 21-hemisuccinate Sodium

>  <Target> (2,275)
Immunology & Inflamm

>  <Form> (2,275)
Sodium succinate

>  <CAS> (2,275)
2375/3/3

>  <URL> (2,275)
http://www.selleck.cn/products/methylprednisolone-sodium-succinate.html

$$$$

csChFnd80/03062013462D

 32 34  0  0  0  0  0  0  0  0999 V2000
   12.1245    0.6974    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.3051   10.1698    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.9051   10.1698    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4254    2.0996    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8502    2.0992    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2761    6.2986    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4666    8.4565    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9867    8.4654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1783    6.2916    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2130    2.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4250    0.6997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0003    2.1003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2124    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6379    2.7996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6383    4.1995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0633    4.1988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2757    4.8988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7005    4.8978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8509    4.8992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7009    6.2979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0628    2.7988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4880    4.1983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9129    4.1978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4887    6.9983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9659    6.9916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9125    2.7977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1254    4.8974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1245    2.0974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3376    4.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7239    9.1950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3373    2.7971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 15  1  0  0  0  0
  6 15  2  0  0  0  0
  6 22  1  0  0  0  0
  7 18  2  0  0  0  0
  7 25  1  0  0  0  0
  8 25  2  0  0  0  0
  8 31  1  0  0  0  0
  9 26  1  0  0  0  0
  9 31  2  0  0  0  0
 10 26  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 20  2  0  0  0  0
 17 18  1  0  0  0  0
 17 20  1  0  0  0  0
 17 22  2  0  0  0  0
 18 23  1  0  0  0  0
 19 21  1  0  0  0  0
 19 23  2  0  0  0  0
 19 24  1  0  0  0  0
 21 25  1  0  0  0  0
 21 26  2  0  0  0  0
 24 27  2  0  0  0  0
 24 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 30  2  0  0  0  0
 29 32  2  0  0  0  0
 30 32  1  0  0  0  0
M  END
>  <Mol_ID> (2,276)
6817

>  <Formula> (2,276)
C22H21BrCl2N6O

>  <MolWeight> (2,276)
536.25174

>  <Cat> (2,276)
S6619

>  <Name> (2,276)
ABT 702 dihydrochloride

>  <Synonyms> (2,276)
N/A

>  <Target> (2,276)
Adenosine Receptor

>  <Form> (2,276)
Dihydrochloride

>  <CAS> (2,276)
1188890-28-9

>  <URL> (2,276)
http://www.selleck.cn/products/abt-702-dihydrochloride.html

$$$$

csChFnd80/03062013462D

 35 39  0  0  0  0  0  0  0  0999 V2000
    8.8922    5.8366    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2546    7.1889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2646    8.1788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9123    7.8165    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5500    6.4642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5399    5.4742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9224    8.8064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2847   10.1587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5512    8.5237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5613    9.5136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5534    4.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7658    5.3740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7658    6.7703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5613    7.4657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3592    6.7717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3592    5.3850    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0968    4.9296    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1105    7.1948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9265    6.0572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5534    3.2777    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4052    2.4617    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8298    1.1234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2297    1.1234    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6704    2.4480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5613    8.8776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3604    9.5709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8822    4.8466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2345    5.2090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2244    4.2190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5767    4.5814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9390    5.9337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9491    6.9236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5968    6.5613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5198    3.4943    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 11 16  2  0  0  0  0
 18 19  2  0  0  0  0
 17 19  1  0  0  0  0
 12 17  1  0  0  0  0
 13 18  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 20 24  1  0  0  0  0
 22 25  1  0  0  0  0
 11 20  1  0  0  0  0
 26 27  1  0  0  0  0
 14 26  1  0  0  0  0
  9 18  1  0  0  0  0
  4  7  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 29 34  2  0  0  0  0
 28 35  2  0  0  0  0
  1 28  1  0  0  0  0
M  END
>  <Mol_ID> (2,277)
6822

>  <Formula> (2,277)
C24H23N7O4

>  <MolWeight> (2,277)
473.48392

>  <Cat> (2,277)
S6625

>  <Name> (2,277)
Temsavir (BMS-626529)

>  <Synonyms> (2,277)
N/A

>  <Target> (2,277)
HIV Protease

>  <Form> (2,277)
Free Base

>  <CAS> (2,277)
701213-36-7

>  <URL> (2,277)
http://www.selleck.cn/products/temsavir-bms-626529.html

$$$$

csChFnd80/03062013462D

 28 31  0  0  0  0  0  0  0  0999 V2000
    6.0592    4.9112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2701    4.2121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8505    4.2134    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0592    6.3098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4846    4.9133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2701    2.8054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6363    4.9144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8563    7.0043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2762    7.0124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7085    4.2067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4847    2.1041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6363    6.3175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4255    4.2154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8563    8.4107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7085    2.7936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4259    7.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2090    4.9178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0756    9.1146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6538    9.1049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9146    2.0973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2142    6.3168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1168    2.7914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9146    0.6941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.0179    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.3279    2.0921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1168    4.1790    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.1168    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3279    0.6918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 12  2  0  0  0  0
 10 15  2  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  2  0  0  0  0
 14 18  1  0  0  0  0
 14 19  2  0  0  0  0
 15 20  1  0  0  0  0
 16 21  2  0  0  0  0
 17 21  1  0  0  0  0
 20 22  2  0  0  0  0
 20 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 22 26  1  0  0  0  0
 23 27  2  0  0  0  0
 25 28  2  0  0  0  0
 27 28  1  0  0  0  0
M  END
>  <Mol_ID> (2,278)
6823

>  <Formula> (2,278)
C23H15F2NO2

>  <MolWeight> (2,278)
375.3675064

>  <Cat> (2,278)
S6626

>  <Name> (2,278)
Brequinar

>  <Synonyms> (2,278)
NSC 368390, DuP-785

>  <Target> (2,278)
Dehydrogenase

>  <Form> (2,278)
Free Base

>  <CAS> (2,278)
96187-53-0

>  <URL> (2,278)
http://www.selleck.cn/products/brequinar.html

$$$$
S5650 Sodium Hyaluronate.cdx
csChFnd80/03062013462D

 30 29  0  0  0  0  0  0  0  0999 V2000
    5.8982    4.1944    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6825    3.5000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9030    5.5974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4752    4.2026    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6825    2.1000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6954    6.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4799    5.6056    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4685    1.3991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6954    7.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2675    6.3056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4685    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2553    2.0996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4845    8.3991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1107    3.4944    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3216    4.1935    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.5328    3.4817    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3219    5.5891    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.7502    4.1765    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5328    2.0817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5489    6.2817    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1095    6.2891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7570    5.5750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7446    1.3821    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.3197    1.3813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5489    7.6817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9694    6.2750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0222    1.4031    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   15.2955    5.5756    0.0000 *   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5067    0.0000 *   0  0  0  0  0  0  0  0  0  0  0  0
   14.6472    0.1635    0.0000 R   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1 14  1  1  0  0  0
  2  4  1  0  0  0  0
  2  5  1  6  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  1  0  0  0
  7 10  1  6  0  0  0
  8 11  1  0  0  0  0
  8 12  2  0  0  0  0
  9 13  1  0  0  0  0
 15 14  1  6  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  1  0  0  0
 17 20  1  0  0  0  0
 17 21  1  1  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 19 24  2  0  0  0  0
 20 25  1  6  0  0  0
 20 22  1  0  0  0  0
 22 26  1  1  0  0  0
 26 28  1  0  0  0  0
  4 29  1  1  0  0  0
A   30
n
M  END
>  <Mol_ID> (2,279)
6913

>  <Formula> (2,279)
C14H20NNaO11R

>  <MolWeight> (2,279)
401.29847

>  <Cat> (2,279)
S5650

>  <Name> (2,279)
Sodium Hyaluronate

>  <Target> (2,279)
Others

>  <Form> (2,279)
free base

>  <CAS> (2,279)
9067-32-7

>  <URL> (2,279)
http://selleckchem.com/products/.html

$$$$
